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Sample records for bcc fe comparison

  1. Magnetism in bcc Fe-Al alloy

    Energy Technology Data Exchange (ETDEWEB)

    Elzain, M.E. [Sultan Qaboos Univ., Al-Khod (Oman). Dept. of Phys.; Yousif, A.A. [Sultan Qaboos Univ., Al-Khod (Oman). Dept. of Phys.

    1994-11-01

    The magnetic moment {mu}, hyperfine field B{sub hf} and isomer shift IS at the Fe site in bcc Fe-Al alloys were calculated from first principle. Contrary to the belief that Al atoms reside in the iron lattice as magnetic holes, it was found that the local magnetic moment of Fe is decreased when Al is at a nearest neighbour site (NN), while it increases if Al is at a next-nearest neighbour site (NNN). Consequently, the average {mu} per Fe atom was found to be, initially, independent of Al content. Assuming a linear dependence of {mu}{sub Fe} on the number of Al atoms at NN and NNN sites, we calculated the average {mu}, which was found to agree with experimental results of cold worked alloys for disordered Fe-Al alloy. On the other hand, antiferromagnetic coupling appears in the CsCl ordered structures. The average B{sub hf} was also calculated and compared to experimental data and the trends in the IS are considered. (orig.)

  2. Magnetism in bcc and fcc Fe with carbon and manganese.

    Science.gov (United States)

    Medvedeva, N I; Van Aken, D; Medvedeva, J E

    2010-08-11

    Density functional theory calculations were performed to study the structure and magnetic properties of bcc (α) and fcc (γ) Fe with 3 at.% carbon and manganese impurities. We find that all bcc-based Fe, Fe-C and Fe-Mn-C phases exhibit a ferromagnetic (FM) ground state, while the antiferromagnetic double-layer (AFMD) state is lowest in energy within the collinear spin approach in fcc Fe, Fe-C and Fe-Mn-C phases. However, the carbon and manganese impurities affect the local magnetic interactions significantly. The states with opposite manganese magnetic moments are quasi-degenerate in bcc Fe-Mn alloy, whereas octa-site carbon stabilizes ferromagnetic coupling of the nearest manganese atom with the Fe host. We demonstrate that the antiferromagnetic (AFM) fcc Fe-C and Fe-Mn-C alloys are intrinsically inhomogeneous magnetic systems. Carbon frustrates the local magnetic order by reorientation of magnetic moments of the nearest Mn and Fe atoms, and favors their ferromagnetic coupling. The competition between ferromagnetic and antiferromagnetic Fe-Fe and Fe-Mn interactions and the local magnetovolume instability near carbon may give rise to the spin-glass-like regions observed in austenitic Fe-Mn-C alloys.

  3. Theoretical elastic moduli of ferromagnetic bcc Fe alloys.

    Science.gov (United States)

    Zhang, Hualei; Punkkinen, Marko P J; Johansson, Börje; Vitos, Levente

    2010-07-14

    The polycrystalline elastic parameters of ferromagnetic Fe(1-x)M(x) (M = Al, Si, V, Cr, Mn, Co, Ni, Rh; 0 ≤ x ≤ 0.1) random alloys in the body centered cubic (bcc) crystallographic phase have been calculated using first-principles alloy theory in combination with statistical averaging methods. With a few exceptions, the agreement between the calculated and the available experimental data for the polycrystalline aggregates is satisfactory. All additions considered here decrease the bulk modulus (B) and Poisson's ratio (ν) of bcc Fe. The complex composition dependence of the C(44) single-crystal elastic constant is reflected in the polycrystalline shear modulus (G), Young's modulus (E), and Debye temperature (Θ). The polycrystalline anisotropy of bcc Fe is increased by all additions, and Al, Si, Ni, and Rh yield the largest alloying effects. PMID:21399255

  4. Quantum-well states and induced magnetism in Fe/CuN/Fe bcc (001) trilayers

    DEFF Research Database (Denmark)

    Niklasson, A.M.N.; Mirbt, S.; Skriver, Hans Lomholt;

    1996-01-01

    We have used a first-principles Green's function technique to investigate the formation of magnetic moments in Fe/Cu-N/Fe bcc (001) trilayers. We show that the magnetic moment in the paramagnetic spacer material to a first approximation may be described as a linear superposition of the magnetic...

  5. Ion irradiation effects on high purity bcc Fe and model FeCr alloys

    International Nuclear Information System (INIS)

    FeCr binary alloys are a simple representative of the reduced activation ferritic/martensitic (F-M) steels, which are currently the most promising candidates as structural materials for the sodium cooled fast reactors (SFR) and future fusion systems. However, the impact of Cr on the evolution of the irradiated microstructure in these materials is not well understood in these materials. Moreover, particularly for fusion applications, the radiation damage scenario is expected to be complicated further by the presence of large quantities of He produced by the nuclear transmutation (∼ 10 appm He/dpa). Within this context, an elaborate ion irradiation study was performed at 500 C on a wide variety of high purity FeCr alloys (with Cr content ranging from ∼ 3 wt.% to 14 wt.%) and a bcc Fe, to probe in detail the influence of Cr and He on the evolution of microstructure. The irradiations were performed using Fe self-ions, in single beam mode and in dual beam mode (damage by Fe ions and co-implantation of He), to separate ballistic damage effect from the impact of simultaneous He injection. Three different dose ranges were studied: high dose (157 dpa, 17 appm He/dpa for the dual beam case), intermediate dose (45 dpa, 57 appm He/dpa for dual beam case) and in-situ low dose (0.33 dpa, 3030 appm He/dpa for the dual beam case). The experiments were performed at the JANNuS triple beam facility and dual beam in situ irradiation facility at CEA-Saclay and CSNSM, Orsay respectively. The microstructure was principally characterized by conventional TEM, APT and EDS in STEM mode. The main results are as follows: 1) A comparison of the cavity microstructure in high dose irradiated Fe revealed strong swelling reduction by the addition of He. It was achieved by a drastic reduction in cavity sizes and an increased number density. This behaviour was observed all along the damage depth, up to the damage peak. 2) Cavity microstructure was also studied in the dual beam high dose

  6. Formation of bcc and fcc during the coalescence of free and supported Fe and Ni clusters.

    Science.gov (United States)

    Li, Guojian; Wang, Qiang; Sui, Xudong; Wang, Kai; Wu, Chun; He, Jicheng

    2015-09-01

    The formation of bcc and fcc during the coalescence of free and supported Fe and Ni clusters has been studied by molecular dynamics simulation using an embedded atom method. Structural evolution of the clusters, coalesced under varying temperature, Ni content and substrate conditions, was explored by interatomic energy, snapshots, pair distribution functions and bond order parameters. The results show that the formation of bcc and fcc is strongly related to Ni content, substrate and coalescence temperature. Free clusters coalesced at 1200 K form bcc at lower Ni contents with fcc forming at higher Ni concentrations and no observable coexistence of bcc and fcc. Differences in coalescence at 1000 K result from the coexistence of bcc and fcc within the Ni range of 50-70%. Free clusters supported on disordered Ni substrates were shown to transform from spherical morphology to islands of supported clusters with preferred epitaxial orientation. The Ni content required to form bcc and fcc coexistence on supported clusters at 1000 K decreased to 30-50% Ni. Free clusters possessing bcc and fcc generally stacked along the bcc (110) and fcc (111) facets, whereas supported clusters stacked along the (111) bcc and (100) fcc planes. Structural transformation was induced by clusters containing greater numbers of atoms. Spread over the substrate enhanced interatomic energy, order substrates affect the epitaxial growth direction and increase the melting points of the supported clusters. This study can be used to predict the nature of fcc and bcc formation in Fe-Ni films.

  7. EXAFS STUDY OF THE SHORT RANGE STRUCTURE OF NANOCRYSTALLINE BCC-Fe80Cu20 SOLID SOLUTION

    Institute of Scientific and Technical Information of China (English)

    Y.Z. Yang; X.J. Bai; T.C. Kuang; G.M. Wang; S. Q. Wei

    2002-01-01

    The structure of bcc-Fe80 Cu2o solid solution produced by mechanical alloying of theelemental bcc-Fe and fcc-Cu powders has been studied using X-ray diffraction and theextended X-ray absorption fine structure (EXAFS) techniques. The disappearance ofelemental Fe and Cu X-ray diffraction (XRD) peaks and the presence of bcc structuralXRD peaks illustrate the formation of a nanocrystalline single-phase bcc-Fe80 Gu20solid solution. From the EXAFS results, the clear observation of Cu atoms taking onbcc coordination in the solid solution and Fe atoms remaining bcc structure furtherverifies the reality of atomic alloying between Fe and Cu atoms and the lattice changeof Cu from fcc to bcc. However, the supersaturated bcc solid solution is not chemicallyuniform, i.e., some regions are rich in Fe atoms and other regions rich in Cu atoms.

  8. Structural transformation between bcc and fcc in Fe-Ni nanoparticle during heating process

    Science.gov (United States)

    Li, Guojian; Sui, Xudong; Qin, Xuesi; Ma, Yonghui; Wang, Kai; Wang, Qiang

    2016-10-01

    Phase transformation between bcc and fcc in Fe-Ni nanoparticle has been studied by using molecular dynamics simulation with an embedded atom method. The transformation has been explored by designing the nanoparticles with different initial structures, sizes and elemental distributions at various Ni concentrations. The results show that the structural transformation is strongly related to the Ni content and elemental distribution. Initial fcc structure transforms to bcc for a lower Ni content and bcc transforms to fcc for a higher Ni content. The transformation is accompanied with a sharp reduction in energy even for the nanoparticle with a large size. Furthermore, lattice distortion first occurs before the transformation. The transformation from fcc to bcc is occurred by elongating fcc (100) to bcc (110) and that from bcc to fcc by compressing bcc (110) to fcc (100). The reason is that the nanoparticle has a low energy state for bcc structure with a lower Ni content and also for fcc structure with a higher Ni content. The coexistence of bcc and fcc phases appears with the change of elemental distribution.

  9. Slip transmission in bcc FeCr polycrystal

    Energy Technology Data Exchange (ETDEWEB)

    Patriarca, Luca, E-mail: luca.patriarca@polimi.it [Politecnico di Milano, Department of Mechanical Engineering, Via La Masa 34, I-20156 Milano (Italy); Abuzaid, Wael; Sehitoglu, Huseyin [Department of Mechanical Science and Engineering, University of Illinois at Urbana-Champaign, 1206W. Green St., Urbana, IL 61801 (United States); Maier, Hans J. [Institut für Werkstoffkunde, Leibniz Universität Hannover, An der Universität 2, D-30823 Garbsen (Germany)

    2013-12-20

    Grain boundaries induce heterogeneities in the deformation response of polycrystals. Studying these local variations in response, measured through high resolution strain measurement techniques, is important and can improve our understanding of fatigue damage initiation in the vicinity of grain boundaries and material hardening. In this work, strain fields across grain boundaries were measured using advanced digital image correlation techniques. In conjunction with strain measurements, grain orientations from electron back-scattered diffraction were used to establish the dislocation reactions at each boundary, providing the corresponding residual Burgers vectors due to slip transmission across the interfaces. A close correlation was found between the magnitude of the residual Burgers vector and the local strain change across the boundary. When the residual Burgers vector magnitude (with respect to the lattice spacing) exceeds 1.0, the high strains on one side of the boundary are paired with low strains across the boundary, indicating the difficulties for slip dislocations to penetrate the grain interfaces. When the residual Burgers vector approaches zero, the strain fields vary smoothly across the boundary due to limited resistance to slip transmission. The results suggest that the residual Burgers vector magnitude, which relates to the GB (Grain Boundary) resistance to slip transmission, enables a quantitative analysis of the accumulation of strain at the microstructural level and the development of strain heterogeneities across grain boundaries. The results are presented for FeCr bcc alloy which exhibits single slip per grain making the measurements and dislocation reactions rather straightforward. The work points to the need to incorporate details of slip dislocation–grain boundary interaction (slip transmission) in modeling research.

  10. Mechanosynthesis of supersaturated solid solutions of Sn in near-equiatomic bcc FeCo

    Energy Technology Data Exchange (ETDEWEB)

    Loureiro, J.M. [CEMDRX, Physics Department, University of Coimbra, P-3004-516 Coimbra (Portugal); Costa, B.F.O., E-mail: benilde@ci.uc.pt [CEMDRX, Physics Department, University of Coimbra, P-3004-516 Coimbra (Portugal); Le Caeer, G. [IPR, UMR URI-CNRS 6251, Universite de Rennes I, Campus de Beaulieu, Bat 11A, F-35042 Rennes Cedex (France)

    2012-09-25

    Highlights: Black-Right-Pointing-Pointer (Fe{sub 50-x/2}Co{sub 50-x/2})Sn{sub x} mixtures are mechanically alloyed for x {<=} 33 at.%. Black-Right-Pointing-Pointer As-ground powders are studied by X-ray diffraction and {sup 57}Fe and {sup 119}Sn Moessbauer spectroscopy. Black-Right-Pointing-Pointer Supersaturated solutions of Sn in disordered bcc FeCo alloys are formed in our dynamical conditions up to x {<=} 20 at.%. Black-Right-Pointing-Pointer This maximum Sn solubility found is much larger than the equilibrium solubility which is about 0.5 at.%. Black-Right-Pointing-Pointer The mean {sup 119}Sn hyperfine field in the bcc alloys is essentially constant with x and equal to 9.6 T at room temperature. - Abstract: The mechanosynthesis of Fe-Co-Sn ternary alloys from initial powder mixtures of composition (Fe{sub 50-x/2}Co{sub 50-x/2})Sn{sub x} is studied for x {<=} 33 at.%. Disordered nanocrystalline bcc solid solutions are formed in that way up to Sn contents as large as {approx}20 at.%. The dissolution of Sn in near-equiatomic bcc Fe-Co is unambiguously proven by X-ray diffraction and {sup 57}Fe and {sup 119}Sn Moessbauer spectroscopy.

  11. NiFe epitaxial films with hcp and fcc structures prepared on bcc-Cr underlayers

    Energy Technology Data Exchange (ETDEWEB)

    Higuchi, Jumpei, E-mail: higuchi@futamoto.elect.chuo-u.ac.jp [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan); Ohtake, Mitsuru; Sato, Yoichi [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan); Kirino, Fumiyoshi [Graduate School of Fine Arts, Tokyo National University of Fine Arts and Music, 12-8 Ueno-koen, Taito-ku, Tokyo 110-8714 (Japan); Futamoto, Masaaki [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan)

    2011-09-30

    NiFe epitaxial films are prepared on Cr(211){sub bcc} and Cr(100){sub bcc} underlayers grown hetero-epitaxially on MgO single-crystal substrates by ultra-high vacuum rf magnetron sputtering. The film growth behavior and the crystallographic properties are studied by reflection high energy electron diffraction and pole figure X-ray diffraction. Metastable hcp-NiFe(11-bar 00) and hcp-NiFe(112-bar 0) crystals respectively nucleate on Cr(211){sub bcc} and Cr(100){sub bcc} underlayers, where the hcp-NiFe crystals are stabilized through hetero-epitaxial growth. The hcp-NiFe(11-bar 00) crystal is a single-crystal with the c-axis parallel to the substrate surface, whereas the hcp-NiFe(112-bar 0) crystal is a bi-crystal with the respective c-axes lying in plane and perpendicular each other. With increasing the film thickness, the hcp structure in the NiFe films starts to transform into more stable fcc structure by atomic displacement parallel to the hcp(0001) close packed plane. The resulting films consist of hcp and fcc crystals.

  12. Modeling of the magnetic free energy of self-diffusion in bcc Fe

    Science.gov (United States)

    Sandberg, N.; Chang, Z.; Messina, L.; Olsson, P.; Korzhavyi, P.

    2015-11-01

    A first-principles based approach to calculating self-diffusion rates in bcc Fe is discussed with particular focus on the magnetic free energy associated with diffusion activation. First, the enthalpies and entropies of vacancy formation and migration in ferromagnetic bcc Fe are calculated from standard density functional theory methods in combination with transition state theory. Next, the shift in diffusion activation energy when going from the ferromagnetic to the paramagnetic state is estimated by averaging over random spin states. Classical and quantum mechanical Monte Carlo simulations within the Heisenberg model are used to study the effect of spin disordering on the vacancy formation and migration free energy. Finally, a quasiempirical model of the magnetic contribution to the diffusion activation free energy is applied in order to connect the current first-principles results to experimental data. The importance of the zero-point magnon energy in modeling of diffusion in bcc Fe is stressed.

  13. Formation of dislocation loops during He clustering in bcc Fe

    Science.gov (United States)

    Gao, N.; Van Swygenhoven, H.; Victoria, M.; Chen, J.

    2011-11-01

    The clustering of helium in bcc (body centered cubic) iron and the growth of a helium bubble are simulated at the atomistic level for the helium-rich vacancy-poor condition. It is shown that a \\frac{1}{2}\\langle 111\\rangle dislocation loop is formed as a sequential collection of crowdions, the latter being the most stable self-interstitial atom configuration in the presence of a He cluster.

  14. Formation of dislocation loops during He clustering in bcc Fe

    Energy Technology Data Exchange (ETDEWEB)

    Gao, N; Chen, J [NES-High Temperature Materials, Paul Scherrer Institute, CH-5232 Villigen PSI (Switzerland); Van Swygenhoven, H [NUM/ASQ-Materials Science and Simulation, Paul Scherrer Institute, CH-5232 Villigen PSI (Switzerland); Victoria, M, E-mail: helena.vanswygenhoven@psi.ch [Lawrence Livermore National Laboratory, PO Box 808 L-370, Livermore, CA 94550 (United States)

    2011-11-09

    The clustering of helium in bcc (body centered cubic) iron and the growth of a helium bubble are simulated at the atomistic level for the helium-rich vacancy-poor condition. It is shown that a 1/2 <111> dislocation loop is formed as a sequential collection of <111> crowdions, the latter being the most stable self-interstitial atom configuration in the presence of a He cluster. (fast track communication)

  15. Mechanosynthesis of supersaturated solid solutions of Sn in near-equiatomic bcc FeCo

    International Nuclear Information System (INIS)

    Highlights: ► (Fe50−x/2Co50−x/2)Snx mixtures are mechanically alloyed for x ≤ 33 at.%. ► As-ground powders are studied by X-ray diffraction and 57Fe and 119Sn Mössbauer spectroscopy. ► Supersaturated solutions of Sn in disordered bcc FeCo alloys are formed in our dynamical conditions up to x ≤ 20 at.%. ► This maximum Sn solubility found is much larger than the equilibrium solubility which is about 0.5 at.%. ► The mean 119Sn hyperfine field in the bcc alloys is essentially constant with x and equal to 9.6 T at room temperature. - Abstract: The mechanosynthesis of Fe–Co–Sn ternary alloys from initial powder mixtures of composition (Fe50−x/2Co50−x/2)Snx is studied for x ≤ 33 at.%. Disordered nanocrystalline bcc solid solutions are formed in that way up to Sn contents as large as ∼20 at.%. The dissolution of Sn in near-equiatomic bcc Fe–Co is unambiguously proven by X-ray diffraction and 57Fe and 119Sn Mössbauer spectroscopy.

  16. Modeling the sublattice magnetizations for the layered bcc nanojunction … Fe[Fe1-cCoc ] ℓ Fe … systems

    Science.gov (United States)

    Ashokan, V.; Abou Ghantous, M.; Khater, A.

    2015-12-01

    Ferromagnetic nanojunctions … Fe[Fe1-cCoc ] ℓ Fe …, with ℓ is the number of layers which constitute the nanojunction, based on Fe/Co alloy are considered for the first time in this work. We model the salient magnetic properties of the layered ferromagnetic nanostructures between magnetically ordered iron leads. The effective field theory (EFT) Ising spin method is used to compute reliable Jav exchange values for the VCA Fe/Co alloy materials in comparison with experimental data and compared to existing DFT calculated exchange interactions. The new set of exchange interaction values between pairs of nearest neighbors atom in the alloy are deduced and agree with previous known measurement of lattice constant for this alloy. Using the combined EFT and mean field theory (MFT) spin methods, the sublattice magnetizations of the Fe and Co sites on the individual bcc basal planes of the layered nanostructures, are calculated and analyzed. The sublattice magnetizations, effective magnetic moments per site, and the possible ferromagnetic order of the layers [Fe1-cCoc ] ℓ on the individual bcc atomic planes of the embedded nanostructures for all temperatures and in particular for TcFe ≤ T ≤Tα→γ are presented as a function of temperature and thicknesses of the layered ferromagnetic nanostructures, for different stable concentrations c=0.25, 0.5 and 0.75. In the absence of first principles calculations for these basic physical variables for the layered nanostructures between iron leads, the combined EFT and MFT approach yields the only available information for them at present in the absence of a possible Curie temperature for these alloys. These variables are necessary for certain spin dynamic computations, as for the ballistic magnon transport across embedded nanojunctions in magnonics. The model is general, and may applied directly to other composite magnetic elements and embedded nanostructures.

  17. Ab initio study of Cr interactions with point defects in bcc Fe

    International Nuclear Information System (INIS)

    Full text of publication follows. Ferritic martensitic steels are candidate structural materials for fast neutron reactors, and in particular high-Cr reduced-activation steels. In Fe-Cr alloys, Cr plays a major role in the radiation-induced evolution of the mechanical properties. Using ab initio calculations based on density functional theory, the properties of Cr in α-Fe have been investigated. The intrinsic point defect formation energies were found to be larger in model bcc Cr as compared to those in ferromagnetic bcc Fe. The interactions of Cr with point defects (vacancy and self interstitials) have been characterised. Single Cr atoms interact weakly with vacancies but significantly with self-interstitial atoms. Mixed interstitials of any interstitial symmetry are bound. Configurations where two Cr atoms are in nearest neighbour position are generally unfavourable in bcc Fe except when they are a part of a interstitial complex. Mixed interstitials do not have as strong directional stability as pure Fe interstitials have. The effects on the results using the atom description scheme of either the ultrasoft pseudo-potential (USPP) or the projector augmented wave (PAW) formalisms are connected to the differences in local magnetic moments that the two methods predict. As expected for the Fe-Cr system, the results obtained using the PAW method are more reliable than the ones obtained with USPP. (authors)

  18. Infinite magnetoresistance from the spin dependent proximity effect in symmetry driven bcc-Fe/V/Fe heteroepitaxial superconducting spin valves.

    Science.gov (United States)

    Miao, Guo-Xing; Ramos, Ana V; Moodera, Jagadeesh S

    2008-09-26

    Superconductivity in fully epitaxial bcc-Fe/V/Fe hybrid spin valve structures is influenced by the spin currents and supercurrents as well as band symmetry. The transition temperature is spin dependent in the presence of the proximity effect. A unique feature in this system is the band symmetry filtering taking place at the Fe/V interface. The absence of Delta2 Bloch states at the Fermi level in the Fe spin majority channel leads to spin selectivity and reduced transparency at the interface. Infinite magnetoresistance with clear remanence states is obtained, and implies the potential for spintronic applications. PMID:18851482

  19. Diffusion simulation of Cr-Fe bcc systems at atomic level using a random walk algorithm

    Energy Technology Data Exchange (ETDEWEB)

    San Sebastian, I.; Aldazabal, J. [CEIT and Tecnun (University of Navarra), San Sebastian (Spain); Capdevila, C.; Garcia-Mateo, C. [MATERALIA Research Group, Department of Physical Metallurgy, Centro Nacional de Investigaciones Metalurgicas (CENIM-CSIC), Avda. Gregorio del Amo 8, 28040 Madrid (Spain)

    2008-06-15

    This paper proposes a model to simulate the diffusion of impurities in bcc atomic lattices. It works with three-dimensional volume, divided in small cubic elements (voxels), containing more than one atomic cell each. Once the domain is discretized, impurities jump from one voxel to another according to certain probability that takes into account the composition and geometry of the target voxel. In the present work, a model was applied to a prismatic volume and in order to deduce the relationship between the atomic jumping frequency and the temperature two different cases were studied. One consists of a Fe matrix with Cr impurities, and the other is based on a Cr matrix with Fe impurities. Results obtained from these simulations were compared with profiles obtained by Dictra software. Results for the atomic jumping frequencies were fitted to an Arrhenius type equation, as shown in following expressions: From these equations it is possible to obtain an activation energy for the atomic jumping phenomenon of {proportional_to}306 kJ/mol and {proportional_to}411 kJ/mol for the Fe-matrix and Cr-matrix systems, respectively. These energies match the empirical measured values for the diffusion of Cr and Fe impurities, 250 kJ/mol and 407 kJ/mol, respectively. Results obtained in this work assure that the proposed model is suitable for simulating the three-dimensional diffusion of substitutional impurities in Cr and Fe bcc systems. It could be easily expanded to other bcc matrix systems. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  20. Spin-polarized scanning tunneling microscopy of magnetic nanostructures at the example of bcc-Co/Fe(110), Fe/Mo(110), and copper phthalocyanine/Fe(1110); Spinpolarisierte Rastertunnelmikroskopie magnetischer Nanostrukturen am Beispiel von bcc-Co/Fe(110), Fe/Mo(110) und Kupfer-Phthalocyanin/Fe(110)

    Energy Technology Data Exchange (ETDEWEB)

    Methfessel, Torsten

    2010-12-09

    This thesis provides an introduction into the technique of spin-polarized scanning tunnelling microscopy and spectroscopy as an experimental method for the investigation of magnetic nanostructures. Experimental results for the spin polarized electronic structure depending on the crystal structure of ultrathin Co layers, and depending on the direction of the magnetization for ultrathin Fe layers are presented. High-resolution measurements show the position-dependent spin polarization on a single copper-phthalocyanine molecule deposited on a ferromagnetic surface. Co was deposited by molecular beam epitaxy on the (110) surface of the bodycentered cubic metals Cr and Fe. In contrast to previous reports in the literature only two layers of Co can be stabilized in the body-centered cubic (bcc) structure. The bcc-Co films on the Fe(110) surface show no signs of epitaxial distortions. Thicker layers reconstruct into a closed-packed structure (hcp / fcc). The bcc structure increases the spin-polarization of Co to P=62 % in comparison to hcp-Co (P=45 %). The temperature-dependent spin-reorientation of ultrathin Fe/Mo(110) films was investigated by spin-polarized spectroscopy. A reorientation of the magnetic easy axis from the [110] direction along the surface normal to the in-plane [001] axis is observed at T (13.2{+-}0.5) K. This process can be identified as a discontinuous reorientation transition, revealing two simultaneous minima of the free energy in a certain temperature range. The electronic structure of mono- and double-layer Fe/Mo(110) shows a variation with the reorientation of the magnetic easy axis and with the direction of the magnetization. The investigation of the spin-polarized charge transport through a copper-phthalocyanine molecule on the Fe/Mo(110) surface provides an essential contribution to the understanding of spin-transport at the interface between metal and organic molecule. Due to the interaction with the surface of the metal the HOMO-LUMO energy

  1. Diffusion behavior of Cr diluted in bcc and fcc Fe: Classical and quantum simulation methods

    Energy Technology Data Exchange (ETDEWEB)

    Ramunni, Viviana P., E-mail: vpram@cnea.gov.ar [CONICET, Avda. Rivadavia 1917, Cdad. de Buenos Aires C.P. 1033 (Argentina); Comisión Nacional de Energía Atómica, Gerencia Materiales, Av. Del Libertador 8250, C1429BNP Ciudad de Buenos Aires (Argentina); Rivas, Alejandro M.F. [CONICET, Avda. Rivadavia 1917, Cdad. de Buenos Aires C.P. 1033 (Argentina); Comisión Nacional de Energía Atómica, Departamento de Física Teórica, Tandar, Av. Del Libertador 8250, C1429BNP Ciudad de Buenos Aires (Argentina)

    2015-07-15

    We characterize the atomic mobility behavior driven by vacancies, in bcc and fcc Fe−Cr diluted alloys, using a multi-frequency model. We calculate the full set of the Onsager coefficients and the tracer self and solute diffusion coefficients in terms of the mean jump frequencies. The involved jump frequencies are calculated using a classical molecular static (CMS) technique. For the bcc case, we also perform quantum calculations based on the density functional theory (DFT). There, we show that, in accordance with Bohr's correspondence principle, as the size of the atomic cell (total number of atoms) is increased, quantum results with DFT recover the classical ones obtained with CMS calculations. This last ones, are in perfect agreement with available experimental data for both, solute and solvent diffusion coefficients. For high temperatures, in the fcc phase where no experimental data are yet available, our CMS calculations predict the expected solute and solvent diffusion coefficients. - Graphical abstract: Display Omitted - Highlights: • Comparison of diffusion coefficients obtained from classical and quantum methods. • We perform our calculations in diluted bcc/fcc Fe–Cr alloy. • Magnetic and phonon effects must be taken into account. • Classical calculations are in perfect agreement with experimental data.

  2. The fcc-bcc crystallographic orientation relationship in AlxCoCrFeNi high-entropy alloys

    NARCIS (Netherlands)

    Rao, J. C.; Ocelik, V.; Vainchtein, D.; Tang, Z.; Liaw, P. K.; De Hosson, J. Th. M.

    2016-01-01

    This paper concentrates on the crystallographic-orientation relationship between the various phases in the Al-Co-Cr-Fe-Ni high-entropy alloys. Two types of orientation relationships of bcc phases (some with ordered B2 structures) and fcc matrix were observed in Al0.5CoCrFeNi and Al0.7CoCrFeNi alloys

  3. Spin dynamics studies of single Fe and Ni impurity in bcc iron (abstract)

    Energy Technology Data Exchange (ETDEWEB)

    Sabiryanov, R.; Jaswal, S.S. [Center for Materials Research and Analysis, University of Nebraska, Lincoln, Nebraska 68588-0111 (United States); Antropov, V.P.; Harmon, B.N.; Liu, S. [Ames Laboratory and Physics Department of ISU, Ames, Iowa 50011 (United States)

    1997-04-01

    Spin dynamics based on a quasiclassical approximation is used to study a single Fe or Ni magnetic impurity in ferromagnetic bcc iron. The optimization of the magnetic structure of the impurity includes quantum effects such as spatial spin inhomogeneity and different orbital contributions. The Pauli equation for noncollinear magnetic configuration is solved for each impurity. When rotated from ferromagnetic ordering, Fe and Ni impurities show different behavior. The Fe moment remains almost unchanged through a rotation of 0.6{pi} radians and drops to zero when the rotation is increased to 0.72{pi} radians. This behavior is primarily due to the interplay of more localized e{sub g} states and itinerant t{sub 2g} states. On the other hand, the Ni moment drops continuously with rotation, going to zero at 0.5{pi} radians. The different degrees of localization of Ni and Fe moments are analyzed in terms of different spatial anisotropy of magnetization density. The inhomogeneous spin space configurations are presented and analyzed using corresponding space dependent exchange integrals. {copyright} {ital 1997 American Institute of Physics.}

  4. Synergetic effects of Mn and Si in the interaction with point defects in bcc Fe

    Energy Technology Data Exchange (ETDEWEB)

    Bakaev, A., E-mail: abakaev@sckcen.be [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol B2400 (Belgium); Center for Molecular Modeling, Department of Physics and Astronomy, Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium); Department of Experimental Nuclear Physics, Institute of Physics, Nanotechnologies and Telecommunications, St. Petersburg State Polytechnical University, 29 Polytekhnicheskaya Str., 195251 St. Petersburg (Russian Federation); Terentyev, D. [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol B2400 (Belgium); He, X. [China Institute of Atomic Energy, PO Box 275-51, 102413 Beijing (China); Van Neck, D. [Center for Molecular Modeling, Department of Physics and Astronomy, Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium)

    2014-12-15

    The interaction of Mn, Si and Cr with a vacancy and self-interstitial defects in BCC Fe has been analyzed using ab initio calculations. While the interaction of the considered solute clusters with a single vacancy is linearly additive, there is a considerable synergetic effect in the case of self-interstitial atoms, found to bind strongly with Mn–Si pairs. The latter therefore act as deep trapping configurations for self-interstitials. At the same time, the presence of the point defects nearby weakly attractive Mn–Si pairs significantly enhances the solute–solute binding. The revealed effects are rationalized on the basis of charge density and local magnetic moment distributions.

  5. The electronic structure and bonding of a H-H pair in the vicinity of a BCC Fe bulk vacancy

    Energy Technology Data Exchange (ETDEWEB)

    Juan, A.; Pistonesi, C.; Brizuela, G. [Universidad Nacional del Sur, Bahia Blanca (Argentina). Departamento de Fisica; Garcia, A.J. [Universidad Nacional del Sur, Bahia Blanca (Argentina). Departamento de Ciencias de la Computacion

    2003-09-01

    The H-Fe interaction near a bcc Fe vacancy is analysed using a semi-empirical theoretical method. Calculations were performed using a Fe{sub 86} cluster with a vacancy. Hydrogen atoms are positioned in their local energy minima configurations. Changes in the electronic structure of Fe atoms near a vacancy were analysed for the system without H, with one H and with two H atoms. Fe atoms surrounding the vacancy weaken their bond when hydrogen is present. This is due to the formation of H-Fe bonds. Hydrogen influences only its nearest-neighbour Fe atoms. The H-H interaction was also analysed. For H-H distance of 0.82 Angstrom an H-H association is formed, while H-Fe interaction and Fe-Fe weakening is markedly reduced, when compared with other H-H interactions. (author)

  6. Towards an unbiased comparison of CC, BCC, and FCC lattices in terms of prealiasing

    KAUST Repository

    Vad, Viktor

    2014-06-01

    In the literature on optimal regular volume sampling, the Body-Centered Cubic (BCC) lattice has been proven to be optimal for sampling spherically band-limited signals above the Nyquist limit. On the other hand, if the sampling frequency is below the Nyquist limit, the Face-Centered Cubic (FCC) lattice was demonstrated to be optimal in reducing the prealiasing effect. In this paper, we confirm that the FCC lattice is indeed optimal in this sense in a certain interval of the sampling frequency. By theoretically estimating the prealiasing error in a realistic range of the sampling frequency, we show that in other frequency intervals, the BCC lattice and even the traditional Cartesian Cubic (CC) lattice are expected to minimize the prealiasing. The BCC lattice is superior over the FCC lattice if the sampling frequency is not significantly below the Nyquist limit. Interestingly, if the original signal is drastically undersampled, the CC lattice is expected to provide the lowest prealiasing error. Additionally, we give a comprehensible clarification that the sampling efficiency of the FCC lattice is lower than that of the BCC lattice. Although this is a well-known fact, the exact percentage has been erroneously reported in the literature. Furthermore, for the sake of an unbiased comparison, we propose to rotate the Marschner-Lobb test signal such that an undue advantage is not given to either lattice. © 2014 The Eurographics Association and John Wiley & Sons Ltd. Published by John Wiley & Sons Ltd.

  7. He-induced vacancy formation in bcc Fe solid from first-principles simulation

    International Nuclear Information System (INIS)

    Using first-principles calculations, we investigated the He and H effects on vacancy formation in bcc Fe. From energetic point of view, the presence of interstitial He (H) atom reduces vacancy formation energy and single He prefers to occupy vacancy center. One monovacancy can accommodate at least 20 He (or 5 H) atoms, with He–He (H–H) distances of 1.5–1.7 Å (1.8–2.38 Å) in the Hem–vacancy (Hm–vacancy) complexes. The shorter He–He distance and larger expansion of vacancy space after multiple He insertion may account for more number of He atoms trapped in vacancy with regard to H. Moreover, second vacancy formation energy around the He–vacancy complex decreases remarkably with increasing amount of He atoms. Thus, trapping of multiple He in a Fe monovacancy can induce formation of new vacancy at nearby lattice site, and several vacancy–SIA pairs would form concurrently

  8. The energetic and structural properties of bcc NiCu, FeCu alloys: a first-principles study

    OpenAIRE

    Xie, Yao-Ping; Zhao, Shi-Jin

    2011-01-01

    Using special quasirandom structures (SQS's), we perform first-principles calculations studying the metastable bcc NiCu and FeCu alloys which occur in Fe-Cu-Ni alloy steels as precipitated second phase. The mixing enthalpies, density of state, and equilibrium lattice parameters of these alloys are reported. The results show that quasi-chemical approach and vegard rule can well predict the energetic and structural properties of FeCu alloys but fail to yield that of NiCu. The reason rests with ...

  9. Electronic structure of nanosized bcc Cu precipitates in Fe-Cu alloys studied by positron 2D-ACAR

    International Nuclear Information System (INIS)

    Based on the finding with the use of the coincidence Doppler measurements that the nanosized Cu precipitates are coherently embedded in the Fe-Cu matrix alloy, taking a bcc structure and acting as efficient positron traps, we measured 2D-ACARs of carefully grown and heat treated single crystals of Fe-Cu. We found that the precipitates have a Fermi surface with 12 necks touching the {110} Bragg planes of the bcc Brillouin zone, which contrasts distinctly with that of the bulk Cu with 8 necks touching the {111} Bragg planes of the fcc Brillouin zone. The 3 dimensional momentum reconstruction of the 2D-ACAR data showed that the Fermi surface cutoff of the Cu precipitates is blurred considerably as compared with that of bulk fcc Cu, suggesting a marked size effect in the momentum distribution. (orig.)

  10. Phonon spectrum and related thermodynamic properties of microcrack in bcc-Fe

    Science.gov (United States)

    Cao, Li-Xia; Wang, Chong-Yu

    2006-09-01

    The phonon spectrum and the related thermodynamic properties of microcracks in bcc-Fe are studied with the recursion method by using the Finnis-Sinclair (F-S) N-body potential. The initial configuration of the microcracks is established from an anisotropic linear elastic solution and relaxed to an equilibrium by molecular dynamics method. It is shown that the local vibrational density of states of the atoms near a crack tip is considerably different from the bulk phonon spectrum, which is closely associated with the local stress field around the crack tip; meanwhile, the local vibrational energies of atoms near the crack tip are higher than those of atoms in a perfect crystal. These results imply that the crack tip zone is in a complex stress state and closely related to the structure evolution of cracks. It is also found that the phonon excitation is a kind of local effect induced by microcracks. In addition, the microcrack system has a higher vibrational entropy, which reflects the character of phonon spectrum related to the stress field induced by cracks.

  11. Phonon spectrum and related thermodynamic properties of microcrack in bcc-Fe

    Institute of Scientific and Technical Information of China (English)

    Cao Li-Xia; Wang Chong-Yu

    2006-01-01

    The phonon spectrum and the related thermodynamic properties of microcracks in bcc-Fe are studied with the recursion method by using the Finnis-Sinclair (F-S) N-body potential. The initial configuration of the microcracks is established from an anisotropic linear elastic solution and relaxed to an equilibrium by molecular dynamics method.It is shown that the local vibrational density of states of the atoms near a crack tip is considerably different from the bulk phonon spectrum, which is closely associated with the local stress field around the crack tip; meanwhile, the local vibrational energies of atoms near the crack tip are higher than those of atoms in a perfect crystal. These results imply that the crack tip zone is in a complex stress state and closely related to the structure evolution of cracks. It is also found that the phonon excitation is a kind of local effect induced by microcracks. In addition, the microcrack system has a higher vibrational entropy, which reflects the character of phonon spectrum related to the stress field induced by cracks.

  12. Structure and energetics of nanoclusters in bcc-Fe containing copper, nickel and vacancies

    Energy Technology Data Exchange (ETDEWEB)

    Al-Motasem, Ahmed Tamer; Bergner, Frank; Birkenheuer, Uwe [Institute of Safety Research (Germany); Posselt, Matthias [Institute of Ion Beam and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (Germany)

    2011-07-01

    Reactor pressure vessel (RPV) steels consist of polycrystalline bcc-Fe containing Cu, Ni and other foreign atoms. The continuous irradiation by fast neutrons leads to supersaturation of vacancies and self-interstitials and enhances the diffusion of Cu and Ni which occurs via the vacancy mechanism. These processes favor the formation of nanoclusters consisting of vacancies, Cu and Ni. The interaction of dislocations with these precipitates is considered to be the main cause of hardening and embrittlement of the RPV steels. In order to model the evolution of the precipitates under irradiation by rate theory, the energetics and thermodynamics of the clusters must be known. These data are hardly obtainable by experiments, however, they can be provided by atomic-level computer simulations. In the present work a combination of on-lattice Monte Carlo simulations and off-lattice Molecular Dynamics calculations is employed to determine structure and energetics of the nanoclusters. The atomistic simulations show that ternary clusters exhibit a shell structure with a core consisting of vacancies followed by a shell of Cu and an outer shell of Ni. Binary vacancy-Cu and Ni-Cu clusters show a similar shell structure, whereas the atomic configuration of vacancy-Ni agglomerates is completely different.

  13. First-principles study of the relaxation and energy of bcc-Fe, fcc-Fe and AISI-304 stainless steel surfaces

    International Nuclear Information System (INIS)

    Relaxations and surface energies of bcc-Fe, fcc-Fe and AISI-304 stainless steel surfaces are investigated by using first-principles total energy calculations. The low-index surfaces (1 0 0), (1 1 0), and (1 1 1) are optimized with respect to the atomic coordinates. The calculations are performed within the density functional framework using the projector augmented plane wave (PAW) method. The structural property, surface relaxations and surface energies of bcc-Fe agree well with experimental data from previous computational studies. For bcc-Fe, the order of surface relaxations and surface energies is (1 1 0) < (1 0 0) < (1 1 1). The orders of surface relaxations and energies for fcc-Fe and AISI-304 stainless steel are (1 1 1) < (1 0 0) < (1 1 0) and (1 0 0) < (1 1 1) < (1 1 0), respectively. The surface energies of AISI-304 stainless steel achieved in this study provide a good basis for future experimental application.

  14. A low-cost BCC alloy prepared from a FeV80 alloy with a high hydrogen storage capacity

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Yigang; Chen, Yungui; Wu, Chaoling; Tao, Mingda; Liang, Hao [School of Materials Science and Engineering, Sichuan University, Chengdu 610064 (China)

    2007-02-10

    A V{sub 30}Ti{sub 32}Cr{sub 32}Fe{sub 6} alloy prepared from a FeV80 master alloy is reported. It has a high hydrogen absorption/desorption capacity, good activation performance and kinetics. Heat-treatment at 1673 K is an effective way to increase the capacity and flatten the plateau due to the homogenization of the compositions in the alloy and the disappearance of Laves phase after heat-treatment. The heat-treated alloy can absorb 3.76 wt.%H at 298 K. It desorbs 2.35 wt.%H at 298 K and 2.56 wt.%H at 373 K. The development of this alloy could be of great significance to the application of V-based BCC hydrogen storage alloys. (author)

  15. Phase transition from fcc to bcc structure of the Cu-clusters during nanocrystallization of Fe85.2Si1B9P4Cu0.8 soft magnetic alloy

    Directory of Open Access Journals (Sweden)

    Masahiko Nishijima

    2014-05-01

    Full Text Available A role of Cu on the nanocrystallization of an Fe85.2Si1B9P4Cu0.8 alloy was investigated by X-ray absorption fine structure (XAFS and transmission electron microscopy (TEM. The Cu K-edge XAFS results show that local structure around Cu is disordered for the as-quenched sample whereas it changes to fcc-like structure at 613 K. The fcc Cu-clusters are, however, thermodynamically unstable and begin to transform into bcc structure at 638 K. An explicit bcc structure is observed for the sample annealed at 693 K for 600 s in which TEM observation shows that precipitated bcc-Fe crystallites with ∼12 nm are homogeneously distributed. The bcc structure of the Cu-clusters transforms into the fcc-type again at 973 K, which can be explained by the TEM observations; Cu segregates at grain boundaries between bcc-Fe crystallites and Fe3(B,P compounds. Combining the XAFS results with the TEM observations, the structure transition of the Cu-clusters from fcc to bcc is highly correlated with the preliminary precipitation of the bcc-Fe which takes place prior to the onset of the first crystallization temperature, Tx1 = 707 K. Thermodynamic analysis suggests that an interfacial energy density γ between an fcc-Cu cluster and bcc-Fe matrix dominates at a certain case over the structural energy between fcc and bcc Cu, ΔGfcc − bcc, which causes phase transition of the Cu clusters from fcc to bcc structure.

  16. Phase transition from fcc to bcc structure of the Cu-clusters during nanocrystallization of Fe85.2Si1B9P4Cu0.8 soft magnetic alloy

    International Nuclear Information System (INIS)

    A role of Cu on the nanocrystallization of an Fe85.2Si1B9P4Cu0.8 alloy was investigated by X-ray absorption fine structure (XAFS) and transmission electron microscopy (TEM). The Cu K-edge XAFS results show that local structure around Cu is disordered for the as-quenched sample whereas it changes to fcc-like structure at 613 K. The fcc Cu-clusters are, however, thermodynamically unstable and begin to transform into bcc structure at 638 K. An explicit bcc structure is observed for the sample annealed at 693 K for 600 s in which TEM observation shows that precipitated bcc-Fe crystallites with ∼12 nm are homogeneously distributed. The bcc structure of the Cu-clusters transforms into the fcc-type again at 973 K, which can be explained by the TEM observations; Cu segregates at grain boundaries between bcc-Fe crystallites and Fe3(B,P) compounds. Combining the XAFS results with the TEM observations, the structure transition of the Cu-clusters from fcc to bcc is highly correlated with the preliminary precipitation of the bcc-Fe which takes place prior to the onset of the first crystallization temperature, Tx1 = 707 K. Thermodynamic analysis suggests that an interfacial energy density γ between an fcc-Cu cluster and bcc-Fe matrix dominates at a certain case over the structural energy between fcc and bcc Cu, ΔGfcc−bcc, which causes phase transition of the Cu clusters from fcc to bcc structure

  17. Phase transition from fcc to bcc structure of the Cu-clusters during nanocrystallization of Fe85.2Si1B9P4Cu0.8 soft magnetic alloy

    Science.gov (United States)

    Nishijima, Masahiko; Matsuura, Makoto; Takenaka, Kana; Takeuchi, Akira; Ofuchi, Hironori; Makino, Akihiro

    2014-05-01

    A role of Cu on the nanocrystallization of an Fe85.2Si1B9P4Cu0.8 alloy was investigated by X-ray absorption fine structure (XAFS) and transmission electron microscopy (TEM). The Cu K-edge XAFS results show that local structure around Cu is disordered for the as-quenched sample whereas it changes to fcc-like structure at 613 K. The fcc Cu-clusters are, however, thermodynamically unstable and begin to transform into bcc structure at 638 K. An explicit bcc structure is observed for the sample annealed at 693 K for 600 s in which TEM observation shows that precipitated bcc-Fe crystallites with ˜12 nm are homogeneously distributed. The bcc structure of the Cu-clusters transforms into the fcc-type again at 973 K, which can be explained by the TEM observations; Cu segregates at grain boundaries between bcc-Fe crystallites and Fe3(B,P) compounds. Combining the XAFS results with the TEM observations, the structure transition of the Cu-clusters from fcc to bcc is highly correlated with the preliminary precipitation of the bcc-Fe which takes place prior to the onset of the first crystallization temperature, Tx1 = 707 K. Thermodynamic analysis suggests that an interfacial energy density γ between an fcc-Cu cluster and bcc-Fe matrix dominates at a certain case over the structural energy between fcc and bcc Cu, ΔGfcc - bcc, which causes phase transition of the Cu clusters from fcc to bcc structure.

  18. Ab initio calculation of the bcc Fe-Al phase diagram including magnetic interactions

    Energy Technology Data Exchange (ETDEWEB)

    Gonzales-Ormeno, Pablo Guillermo [Facultad de Ciencias Naturales y Matematica, Universidad Nacional Federico Villarreal, Calle San Marcos 351, Pueblo Libre, Lima (Peru); Departamento de Fisica dos Materiais e Mecanica, Instituto de Fisica da Universidade de Sao Paulo, CP 66318, CEP 05315-970 Sao Paulo-SP (Brazil); Computational Materials Science Lab., Departamento de Engenharia Metalurgica e de Materiais, Escola Politecnica da Universidade de Sao Paulo, Av. Prof. Mello Moraes, 2463, CEP 05508-900 Sao Paulo-SP (Brazil); Petrilli, Helena Maria [Departamento de Fisica dos Materiais e Mecanica, Instituto de Fisica da Universidade de Sao Paulo, CP 66318, CEP 05315-970 Sao Paulo-SP (Brazil)]. E-mail: hmpetril@macbeth.if.usp.br; Schoen, Claudio Geraldo [Computational Materials Science Lab., Departamento de Engenharia Metalurgica e de Materiais, Escola Politecnica da Universidade de Sao Paulo, Av. Prof. Mello Moraes, 2463, CEP 05508-900 Sao Paulo-SP (Brazil)]. E-mail: schoen@usp.br

    2006-04-15

    metastable phase diagram of the body-centered cubic-based ordering equilibria in the Fe-Al system has been calculated by the cluster expansion method, through the combination of the full potential-linear augmented plane wave and cluster variation methods. The results are discussed with reference to the effect of including the spin polarizations of Fe in the thermodynamic model.

  19. A DFT study of atomic structure and adhesion at the Fe(BCC)/Fe3O4 interfaces

    Science.gov (United States)

    Forti, M. D.; Alonso, P. R.; Gargano, P. H.; Balbuena, P. B.; Rubiolo, G. H.

    2016-05-01

    The adhesion at Fe/Fe3O4 interface is one of the critical pieces of information that is often lacking upon designing the protective magnetite layer on the inner surfaces of carbon steel piping or upon modeling the scale removal mechanism for optimization of industrial descaling of the wire or strip surface of carbon steel after hot rolling process. In this context, we have performed ab initio DFT calculations to determine the atomic structure, work of separation (γ), and bonding character of the Fe(001)/Fe3O4(001) interface. Three candidate interface geometries were considered, including Fe and FeO2 terminations of the oxide. The minimization of the forces resulted in substantial changes to the atomic structure of the metal and oxide layer at both side of the interface, and also of the subsurface layer of the oxide in the case of Fe-terminated oxide slab. Moreover, the relaxation of the geometry in one of the two considered Fe-terminated oxide interface leads to completely unstable interface structures. By applying several methods of analysis, we have thoroughly characterized the electronic structure and have determined that the dominant bonding mechanism is the metallic-ionic interaction between the iron atoms of both metal and oxide slabs. Our calculations predict γ ≈ 1.42 J/m2 regardless of the interfacial stoichiometry.

  20. Molecular dynamics investigation of the interaction of dislocations with carbides in BCC Fe

    Energy Technology Data Exchange (ETDEWEB)

    Granberg, F., E-mail: fredric.granberg@helsinki.fi [Department of Physics, P.O. Box 43, FIN-00014 University of Helsinki (Finland); Terentyev, D. [Nuclear Materials Science Institute, SCK-CEN, Boeretang 200, B-2400 Mol (Belgium); Nordlund, K. [Department of Physics, P.O. Box 43, FIN-00014 University of Helsinki (Finland)

    2015-06-01

    Different types of carbides are present in many steels used as structural materials. To safely use steel in demanding environments, like nuclear power plants, it is important to know how defects will affect the mechanical properties of the material. In this study, the effect of carbide precipitates on the edge dislocation movement is investigated. Three different types of carbides were investigated by means of molecular dynamics, with a Tersoff-like bond order interatomic potential by Henriksson et al. The obstacles were 4 nm in diameter and were of Fe{sub 3}C- (cementite-), Fe{sub 23}C{sub 6}- and Cr{sub 23}C{sub 6}-type. The critical unpinning stress was calculated for each type at different temperatures, to get the temperature-dependent obstacle strength. The results showed a decreasing critical stress with increasing temperature, consistent with previous studies. The critical unpinning stress was seen to be dependent on the type of carbide, but the differences were small. A difference was also observed between the obstacles with the same structure, but with different composition. This study shows the relation between the existing Cr{sub 23}C{sub 6} carbide and the experimentally non-existing Fe{sub 23}C{sub 6} carbide, which needs to be used as a model system for investigations with interatomic potentials not able to describe the interaction of Cr in the Fe–C-system. We found the difference to be a between 7% and 10% higher critical unpinning stress for the chromium carbide, than for the iron carbide of the same type.

  1. Multi-scale Modelling of bcc-Fe Based Alloys for Nuclear Applications

    International Nuclear Information System (INIS)

    Understanding the basic mechanisms that determine microstructure changes in neutron irradiated steels is vital for a safe lifetime management of existing nuclear reactors and a safe design of future nuclear options. Low-alloyed ferritic steels containing Cu, Ni, Mn and Si as principal solute atoms are used as structural materials for current reactor vessels. The microstructural evolution under irradiation in alloys is decided by the interplay between defect formation and thermodynamic driving forces, together determining the appearance of phase transformations (precipitation, segregation,...) and favouring or delaying the nucleation and growth of point-defect clusters, their diffusion and their mutual recombination or removal at sinks. A reliable description of the production, evolution and accumulation of radiation damage must therefore start from the atomic level and requires being able to describe multicomponent systems for timescales ranging from few picoseconds to years. This goal demands firstly the fabrication of interatomic potentials for alloys that must be both consistent with the thermodynamic properties of the system and capable of reproducing correctly the characteristic solute-point defect interactions, versus ab initio or experimental data. Secondly the performance of extensive molecular dynamics (MD) simulations, to grasp the main mechanisms of defect production, diffusion, mutual interaction, and interaction with solute atoms and impurities. Thirdly, the development of simulation tools capable of describing the microstructure evolution beyond the time-frame and length-scale of MD, while reproducing as much as possible the atomic-level origin of the mechanisms governing the evolution of the system, including phase changes. In this presentation the results of recent efforts made in this direction in the case of Fe-Cu, Fe-Cr and Fe-Ni alloys, as basic model alloys for the description of steels of technological relevance, are highlighted. In particular

  2. Epitaxial growth of bcc-Fe{sub x}Co{sub 100-x} thin films on MgO(1 1 0) single-crystal substrates

    Energy Technology Data Exchange (ETDEWEB)

    Ohtake, Mitsuru, E-mail: ohtake@futamoto.elect.chuo-u.ac.j [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan); Nishiyama, Tsutomu; Shikada, Kouhei [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan); Kirino, Fumiyoshi [Graduate School of Fine Arts, Tokyo National University of Fine Arts and Music, 12-8 Ueno-koen, Taito-ku, Tokyo 110-8714 (Japan); Futamoto, Masaaki [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan)

    2010-07-15

    Fe{sub x}Co{sub 100-x} (x=100, 65, 50 at%) epitaxial thin films were prepared on MgO(1 1 0) single-crystal substrates heated at 300 deg. C by ultra-high vacuum molecular beam epitaxy. The film structure and the growth mechanism are discussed. FeCo(2 1 1) films with bcc structure grow epitaxially on MgO(1 1 0) substrates with two types of variants whose orientations are rotated around the film normal by 180 deg. each other for all compositions. Fe{sub x}Co{sub 100-x} film growth follows the Volmer Weber mode. X-ray diffraction analysis indicates the out-of-plane and the in-plane lattice spacings are in agreement with the values of respective bulk Fe{sub x}Co{sub 100-x} crystals with very small errors less than +-0.4%, suggesting the strains in the films are very small. High-resolution cross-sectional transmission electron microscopy shows that periodical misfit dislocations are preferentially introduced in the film at the Fe{sub 50}Co{sub 50}/MgO interface along the MgO[1 1-bar 0] direction. The presence of such periodical dislocations decreases the large lattice mismatch of about -17% existing at the FeCo/MgO interface along the MgO[1 1-bar 0] direction.

  3. bcc-Fe空位浓度对辐照损伤影响的分子动力学模拟%Molecular Dynamics Simulation of Vacancy Concentration on Irradiation Cascades Damage Effects in bcc-Fe

    Institute of Scientific and Technical Information of China (English)

    王建伟; 尚新春; 吕国才

    2011-01-01

    中子辐照引起的位移级联能在金属中产生各种缺陷.通过三维分子动力学方法模拟了bcc-Fe在不同空位浓度下中子辐照的位移级联过程.模拟结果表明,在空位浓度0%和初始碰撞原子能量5keV的情形下,位移级联过程会出现大量空位、间隙原子团等缺陷.经过0.5ps后点缺陷数量NF达到最大值1632,之后其逐渐减少,10ps后稳定在60.预置空位的存在加速了级联过程中点缺陷的湮灭.进一步的模拟指出,预置空位浓度越高,则点缺陷复合也就越快.这些结果有助于描述核反应堆结构钢的某些微观失效机理.%The neutron irradiation on metal materials could generate various defects which are caused by displacement cascades. The displacement cascades of neutron irradiation with various vacancy concentrations in bcc-Fe are simulated by three-dimensional molecular dynamics method. The simulation results show that a large number of vacancies and self interstitial atoms (SIAs) clusters would appear for the case of 0% vacancy concentration and 5keV primary knock-on atom energy. The number of point defect NF reached to peak value 1632 after 0. 5ps. It will decrease sequently and the number of point defect will go stable value 60 after 10 ps. The existence of pre-vacancy defects would accelerate the defect annihilation in the cascade process. The further simulation indicated that the defect annihilation is the faster in the case of the higher pre-vacancy concentration. These results could be useful for describing some mechanism of microcosmic failure for structural steels components in nuclear reactors.

  4. Phase transition from fcc to bcc structure of the Cu-clusters during nanocrystallization of Fe85.2Si1B9P4Cu0.8 soft magnetic alloy

    OpenAIRE

    Masahiko Nishijima; Makoto Matsuura; Kana Takenaka; Akira Takeuchi; Hironori Ofuchi; Akihiro Makino

    2014-01-01

    A role of Cu on the nanocrystallization of an Fe85.2Si1B9P4Cu0.8 alloy was investigated by X-ray absorption fine structure (XAFS) and transmission electron microscopy (TEM). The Cu K-edge XAFS results show that local structure around Cu is disordered for the as-quenched sample whereas it changes to fcc-like structure at 613 K. The fcc Cu-clusters are, however, thermodynamically unstable and begin to transform into bcc structure at 638 K. An explicit bcc structure is observed for the sample an...

  5. Recombination radius of a Frenkel pair and capture radius of a self-interstitial atom by vacancy clusters in bcc Fe

    International Nuclear Information System (INIS)

    The recombination radius of a Frenkel pair is a fundamental parameter for the object kinetic Monte Carlo (OKMC) and mean field rate theory (RT) methods that are used to investigate irradiation damage accumulation in irradiated materials. The recombination radius in bcc Fe has been studied both experimentally and numerically, however there is no general consensus about its value. The detailed atomistic processes of recombination also remain uncertain. Values from 1.0a0 to 3.3a0 have been employed as a recombination radius in previous studies using OKMC and RT. The recombination process of a Frenkel pair is investigated at the atomic level using the self-evolved atomistic kinetic Monte Carlo (SEAKMC) method in this paper. SEAKMC calculations reveal that a self-interstitial atom recombines with a vacancy in a spontaneous reaction from several nearby sites following characteristic pathways. The recombination radius of a Frenkel pair is estimated to be 2.26a0 by taking the average of the recombination distances from 80 simulation cases. In addition, we apply these procedures to the capture radius of a self-interstitial atom by a vacancy cluster. The capture radius is found to gradually increase with the size of the vacancy cluster. The fitting curve for the capture radius is obtained as a function of the number of vacancies in the cluster. (paper)

  6. Competing mechanisms for ordering tendencies in BCC CuAuZn{sub 2} and FCC AuFe alloys

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, D.D.; Althoff, J.D. [Sandia National Labs., Livermore, CA (United States); Staunton, J.B.; Ling, M.F. [Warwick Univ., Coventry (United Kingdom). Dept. of Physics; Pinski, F.J. [Cincinnati Univ, OH (United States). Dept. of Physics

    1995-07-01

    We have briefly discussed the ASRO (atomic short-range order) in AuFe and CuAuZn{sub 2}. General points are that (1) we have implemented a first-principles theory of ASRO in N-component alloys which allows determination of the electronic origins of said ASRO; (2) such calculations can provide much information on the high- and (sometimes) low-temperature alloys; and (3) this approach has identified the origin for the novel special-point ASRO in AuFe. Displacement effects, i.e., non-rigid lattice effects, as well as the other contributions beyond band-energy, are being incorporated into the multicomponent alloy calculations. Such improvements will allow us to investigate other alloys, where charge effects may play a role, to ``design`, for example, higher temperature intermetallics through alloying.

  7. A simple method for determining the lattice parameter and chemical composition in ternary bcc-Fe rich nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Moya, Javier A., E-mail: jmoya.fi.uba@gmail.com [Grupo Interdisciplinario en Materiales-IESIING, Universidad Católica de Salta, INTECIN UBA-CONICET, Salta (Argentina); Gamarra Caramella, Soledad; Marta, Leonardo J. [Grupo Interdisciplinario en Materiales-IESIING, Universidad Católica de Salta, INTECIN UBA-CONICET, Salta (Argentina); Berejnoi, Carlos [Universidad Nacional de Salta, Facultad de Ingeniería, Salta (Argentina)

    2015-05-15

    Highlights: • A method for determining composition in ternary nanocrystals is presented. • X-ray diffraction and Mössbauer spectroscopy data were employed. • We perform theoretical charts for lattice parameter of Fe-rich ternary alloys. • A linear relationship in lattice parameter for binary alloys is evaluated. • A parabolic relationship is proposed for the Fe–Co–Si alloy. - Abstract: Charts containing lattice parameters of Fe{sub 1−x}(M,N){sub x} ternary systems with M and N = Si, Al, Ge or Co, and 0 ⩽ x ⩽ ∼0.3, were developed by implementing a linear relationship between the respective binary alloys with the same solute content of the ternary one. Charts were validated with experimental data obtained from literature. For the Fe–Co–Si system, the linear relationship does not fit the experimental data. For the other systems (except the Fe–Co–Ge one where no experimental data was found), the lineal relationship constitute a very good approximation. Using these charts and the lattice parameter data obtained from X-ray diffraction technique combining with the solute content data obtained from Mössbauer spectroscopy technique it is possible to determine the chemical composition of nanograins in soft magnetic nanocomposite materials and some examples are provided.

  8. Ion-irradiation-assisted phase selection in single crystalline Fe7Pd3 ferromagnetic shape memory alloy thin films: from fcc to bcc along the Nishiyama-Wassermann path.

    Science.gov (United States)

    Arabi-Hashemi, A; Mayr, S G

    2012-11-01

    When processing Fe-Pd ferromagnetic shape memory thin films, selection of the desired phases and their transformation temperatures constitutes one of the largest challenges from an application point of view. In the present contribution we demonstrate that irradiation with 1.8 MeV Kr(+) ions is the method of choice to achieve this goal: Single crystalline Fe(7)Pd(3) thin films that are grown with molecular beam epitaxy on MgO (001) substrates and subsequently irradiated with ions reveal a phase transformation along the whole phase transformation path ranging from fcc austenite to bcc martensite. While for 10(14) ions/cm(2) a fcc-fct phase transformation is observed, increasing the fluence to 5 × 10(14) ions/cm(2) and 5 × 10(15) ions/cm(2) leads to a phase transformation to the bcc phase. Pole figure measurements reveal an orientation relationship for the fcc-bcc phase transformation according to Nishiyama and Wassermann.

  9. Nonlinear elastic effects in phase field crystal and amplitude equations: Comparison to ab initio simulations of bcc metals and graphene

    Science.gov (United States)

    Hüter, Claas; Friák, Martin; Weikamp, Marc; Neugebauer, Jörg; Goldenfeld, Nigel; Svendsen, Bob; Spatschek, Robert

    2016-06-01

    We investigate nonlinear elastic deformations in the phase field crystal model and derived amplitude equation formulations. Two sources of nonlinearity are found, one of them is based on geometric nonlinearity expressed through a finite strain tensor. This strain tensor is based on the inverse right Cauchy-Green deformation tensor and correctly describes the strain dependence of the stiffness for anisotropic and isotropic behavior. In isotropic one- and two-dimensional situations, the elastic energy can be expressed equivalently through the left deformation tensor. The predicted isotropic low-temperature nonlinear elastic effects are directly related to the Birch-Murnaghan equation of state with bulk modulus derivative K'=4 for bcc. A two-dimensional generalization suggests K2D '=5 . These predictions are in agreement with ab initio results for large strain bulk deformations of various bcc elements and graphene. Physical nonlinearity arises if the strain dependence of the density wave amplitudes is taken into account and leads to elastic weakening. For anisotropic deformation, the magnitudes of the amplitudes depend on their relative orientation to the applied strain.

  10. bcc-Fe等温压缩下相变的微观模拟与分析%SIMULATIONS AND ANALYSIS OF PHASE TRANSFORMATIONS IN bcc-Fe UNDER ISOTHERMAL COMPRESSION

    Institute of Scientific and Technical Information of China (English)

    邵建立; 秦承森; 王裴

    2008-01-01

    使用嵌入原子势分子动力学方法,对bcc-Fe在等温压缩(沿[001]晶向)下的相变(bcc至hcp)的微观过程进行了数值模拟.结果表明,当应力超过相变阈值,hcp相开始形核并沿(011)面长大成片状体系,同时系统进入超应力松弛状态;平均应力及hcp相质量分数在初始形核时发生突变,之后与体系的体积变化近似呈线性关系;纵向偏应力与相变质量分数在整个相变过程保持线性关系;混合相中,hcp相的平均势能高于bcc相.

  11. On hyper BCC-algebras

    Directory of Open Access Journals (Sweden)

    R. A. Borzooei

    2006-01-01

    Full Text Available We study hyper BCC-algebras which are a common generalization of BCC-algebras and hyper BCK-algebras. In particular, we investigate different types of hyper BCC-ideals and describe the relationship among them. Next, we calculate all nonisomorphic 22 hyper BCC-algebras of order 3 of which only three are not hyper BCK-algebras.

  12. Ginzburg-Landau-type multiphase field model for competing fcc and bcc nucleation.

    Science.gov (United States)

    Tóth, G I; Morris, J R; Gránásy, L

    2011-01-28

    We address crystal nucleation and fcc-bcc phase selection in alloys using a multiphase field model that relies on Ginzburg-Landau free energies of the liquid-fcc, liquid-bcc, and fcc-bcc subsystems, and determine the properties of the nuclei as a function of composition, temperature, and structure. With a realistic choice for the free energy of the fcc-bcc interface, the model predicts well the fcc-bcc phase-selection boundary in the Fe-Ni system.

  13. Cascade morphology transition in bcc metals

    Energy Technology Data Exchange (ETDEWEB)

    Setyawan, Wahyu; Selby, A.; Juslin, Niklas; Stoller, Roger E.; Wirth, Brian D.; Kurtz, Richard J.

    2015-06-10

    Energetic atom collisions in solids induce shockwaves with complex morphologies. In this paper, we establish the existence of a morphological transition in such cascades. The order parameter of the morphology is defined as the exponent, $b$, in the defect production curve as a function of cascade energy ($N_F$$ \\sim$$E_{MD}^b$). Response of different bcc metals can be compared in a consistent energy domain when the energy is normalized by the transition energy, $\\mu$, between the high- and the low-energy regime. Using Cr, Fe, Mo and W data, an empirical formula of $\\mu$ as a function of displacement threshold energy, $E_d$, is presented for bcc metals.

  14. Cascade morphology transition in bcc metals.

    Science.gov (United States)

    Setyawan, Wahyu; Selby, Aaron P; Juslin, Niklas; Stoller, Roger E; Wirth, Brian D; Kurtz, Richard J

    2015-06-10

    Energetic atom collisions in solids induce shockwaves with complex morphologies. In this paper, we establish the existence of a morphological transition in such cascades. The order parameter of the morphology is defined as the exponent, b, in the defect production curve as a function of cascade energy (N(F) ~ E(MD)(b)). Response of different bcc metals can be compared in a consistent energy domain when the energy is normalized by the transition energy, μ, between the high- and the low-energy regime. Using Cr, Fe, Mo and W data, an empirical formula of μ as a function of displacement threshold energy, E(d), is presented for bcc metals. PMID:25985256

  15. The cause of anomaly of temperature dependence of electroresistance of the ordering nonstoichiometric FeCo compounds based on a b.c.c. lattice

    Energy Technology Data Exchange (ETDEWEB)

    Repetsky, S.P. [Taras Shevchenko Kyiv National University, 2 Acad. Glushkov Prosp., 03022 Kyiv (Ukraine); Melnyk, I.M. [Taras Shevchenko Kyiv National University, 2 Acad. Glushkov Prosp., 03022 Kyiv (Ukraine)], E-mail: iramel@ukr.net; Tatarenko, V.A. [Taras Shevchenko Kyiv National University, 2 Acad. Glushkov Prosp., 03022 Kyiv (Ukraine); G.V. Kurdyumov Institute for Metal Physics, N.A.S.U., 36 Acad. Vernadsky Blvd., 03142 Kyiv (Ukraine); Len, E.G. [G.V. Kurdyumov Institute for Metal Physics, N.A.S.U., 36 Acad. Vernadsky Blvd., 03142 Kyiv (Ukraine); Vyshivanaya, I.G. [Taras Shevchenko Kyiv National University, 2 Acad. Glushkov Prosp., 03022 Kyiv (Ukraine)

    2009-07-01

    A theory of energy spectrum and electrical conductivity, which takes into account the electron scattering by the potentials of ions and fluctuations of both the spin and charge densities of electrons in disordered substitutional alloys, is developed. Calculations of temperature-concentration dependence of electrical resistance were performed for b.c.c.-Fe{sub 1-c}Co{sub c} alloys. The causes of weak temperature dependence of electrical resistance of the Fe-Co alloys are governed by the presence of a quasi-gap in the electron-energy spectrum, which appears due to strong electron correlations as well as atomic and magnetic orders.

  16. Atomic displacements in bcc dilute alloys

    Indian Academy of Sciences (India)

    Hitesh Sharma; S Prakash

    2007-04-01

    We present here a systematic investigation of the atomic displacements in bcc transition metal (TM) dilute alloys. We have calculated the atomic displacements in bcc (V, Cr, Fe, Nb, Mo, Ta and W) transition metals (TMs) due to 3d, 4d and 5d TMs at the substitutional site using the Kanzaki lattice static method. Wills and Harrison interatomic potential is used to calculate the atomic force constants, the dynamical matrix and the impurity-induced forces. We have thoroughly investigated the atomic displacements using impurities from 3d, 4d and 5d series in the same host metal and the same impurity in different hosts. We have observed a systematic pattern in the atomic displacements for Cr-, Fe-, Nb-, Mo-, Ta- and W-based dilute alloys. The atomic displacements are found to increase with increase in the number of d electrons for all alloys considered except for V dilute alloys. The 3d impurities are found to be more easily dissolved in the 3d host metals than 4d or 5d TMs whereas 4d and 5d impurities show more solubility in 4d and 5d TMs. In general, the relaxation energy calculation suggests that impurities may be easily solvable in 5d TM hosts when compared to 3d or 4d TMs.

  17. Interstitial helium diffusion mechanisms in 〈1 1 0〉 tilt grain boundaries in BCC FeCr alloys: A atomistic study

    Energy Technology Data Exchange (ETDEWEB)

    He, X., E-mail: hexinfu@ciae.ac.cn [China Institute of Atomic Energy, Beijing (China); Terentyev, D. [SCK-CEN, Structural Materials Group, Nuclear Materials Science Institute, B-2400 Mol (Belgium); Lin, Y.; Yang, W. [China Institute of Atomic Energy, Beijing (China)

    2013-11-15

    In this work, we studied the migration of He in different 〈1 1 0〉 tilt grain boundaries (GBs) (Σ19{3 3 1}, Σ9{2 2 1}, Σ3{1 1 1}, Σ3{1 1 2}, Σ11{1 1 3}, Σ9{1 1 4}) in Fe–(5,10,14)Cr random alloys, with the misorientation angle varying in the range 26°–141°. We performed systematic molecular statics and molecular dynamics simulations to characterize the interaction of He with the core of the GBs and to estimate the diffusion coefficient, migration mechanism, and effective core migration energy. The simulations were performed in the 600–1400 K temperature range, applying a set of interatomic potentials for Fe–Cr–He system recently proposed by Juslin et al., specially fitted to the properties of He in bulk Fe. We found that the migration of an interstitial He near the core of the Σ3{1 1 2} GB is essentially three-dimensional (3D) within the investigated temperature range. The transition of diffusion mode from one-dimensional (1D) to 3D was observed in other GBs in the studied alloys. The results clearly demonstrate, that the accommodation, migration mechanism, and diffusivity of He is extremely sensitive to variations in atomic structure of a particular GB. Alloying with Cr was found to enhance the mobility of a He interstitial in the GB region.

  18. STUDY OF TEXTURE EFFECT ON STRAIN LOCALIZATION OF BCC STEEL SHEETS

    Institute of Scientific and Technical Information of China (English)

    Xie Chunlei; Eiji Nakamachi; Dong Xianghuai

    2000-01-01

    Using elastic crystalline viscoplastic finite element (FE) annlysis, the formability of BCC steel sheets was assessed. An orientation probability assignment method in the FE modeling procedure, which can be categorized as an inhomogenized material modeling, was newly proposed. In the study, the crystal orientations of three materials, mild steel, dual phase steel and the high strength steel, were obtained by X ray diffraction and orientation distribution function (ODF) analyses. The measured ODF results have revealed clearly different textures in the sheets, featured by orientation fibers, skeleton lines and selected orientations in Euler angle space, which are closely related to the plastic anisotropy. Then, the crystal orientations were assigned to FE integration points by using this ODF data, individually. The FE analyses of the standard lim iting dome height(LDH) test show how the fiber textures affect the extent of strain localization in the forming processes. It was confirmed by comparison with experimental results that this FE code could predict the ex treme strain localization and assess the sheet formability.

  19. Comparison of Fe XVIII and Fe XIX Line Emissions with Spectral Models

    Science.gov (United States)

    Desai, P.; Brickhouse, N. S.; Drake, J. J.; Edgar, R. J.; Hoogerwerf, R.; Kashyap, V.; Wargelin, B. J.; Smith, R. K.; Huenemoerder, D. P.; Liedahl, D. A.

    2005-06-01

    We discuss here the observations of Fe XVIII and XIX emission lines and compare the X-ray, EUV and FUV lines with the spectral codes widely used today (e.g. FAC and APEC). We assess the relative accuracy of these spectral models and try to identify the critical atomic data and processes. Capella with a narrow enhancement in its emission measure distribution at 6 MK provides a unique opportunity to test the Fe XVIII and Fe XIX model emissivities which peak from 6 to 8 MK. We use the summed spectra from Chandra HETG/ACIS-S and LETG/HRC-S, as well as contemporaneous EUVE and FUSE observations, to measure line ratios for comparison with predictions.

  20. First-principles study of interactions between substitutional solutes in bcc iron

    Science.gov (United States)

    Gorbatov, O. I.; Delandar, A. Hosseinzadeh; Gornostyrev, Yu N.; Ruban, A. V.; Korzhavyi, P. A.

    2016-07-01

    Using density functional theory based calculations, employing the locally self-consistent Green's function method and the projected augmented wave method, we develop a database of solute-solute interactions in dilute alloys of bcc Fe. Interactions within the first three coordination shells are computed for the ferromagnetic state as well as for the paramagnetic (disordered local moment) state of the iron matrix. The contribution of lattice relaxations to the defect interaction energy is investigated in the ferromagnetic state. Implications of the obtained results for modeling the phenomena of point defect clustering and phase precipitation in bcc Fe-based alloys and steel are discussed.

  1. BCC and Childhood Low Dose Radiation

    Directory of Open Access Journals (Sweden)

    Arash Beiraghi Toosi

    2014-10-01

    Full Text Available Skin cancer is a late complication of ionizing radiation. Two skin neoplasms prominent Basal Cell Carcinoma (BCC and Squamous Cell Carcinoma (SCC are the most famous complications of radiotherapy. Basal Cell Carcinoma (BCC is the most common human malignant neoplasm. Many genetic and environmental factors are involved in its onset. BCC is observed in sun-exposed areas of skin. Some patients with scalp BCC have had a history of scalp radiation for the treatment of tinea capitis in childhood. Evidence that ionizing radiation is carcinogenic first came from past reports of nonmelanoma skin cancers on the hands of workers using radiation devices. The total dose of radiation and irradiated site exposed to sunlight can lead to a short incubation period. It is not clear whether BCC in these cases has a more aggressive nature and requires a more aggressive resection of the lesion. The aim of this review was to evaluate the differences between BCC specification and treatment results between irradiated and nonirradiated patients.

  2. Arsenic poisoning of magnetism in bcc cobalt

    Science.gov (United States)

    Singh, David J.

    1992-04-01

    Highly converged local spin-density approximation calculations are used to determine the effectiveness of As as a poisoning agent for the magnetism of bcc Co films grown on GaAs. To do this, supercell calculations of the magnetization were performed using an extension of the general potential linearized augmented plane-wave method for Co7As, Co15As, and Co31As. The effect of the nearest-neighbor relaxation around As impurities, calculated using total energy techniques, was included. It is found that substitutional As is moderately effective as a poisoning agent, each As atom contributes a moment of -3.8μB, and this may be important in explaining the discrepancy of 0.2-0.3μB between the calculated magnetization of bcc Co and the measured magnetization of bcc Co films on GaAs.

  3. The comparison of different approaches to the modeling of the structural properties σ-phase of Fe-Cr system

    Science.gov (United States)

    Udovsky, A. L.; Kupavtsev, M. V.

    2016-04-01

    The three- sub-lattice model (3SLM) for description of atom's distribution of two components with different coordination numbers (12, 14 and 15), into σ-phase structure depended on composition and temperature is depictured in this paper. Energetic parameters of 3SLM were calculated by fitting procedure fixed to results obtained by ab-initio calculations conducted for paramagnetic states of differently ordered complexes stayed at the sigma- phase's crystal structure for Fe-Cr system at 0 K. Respective algorithm and computer program have allowed to calculate an atom distribution of components upon the sub-lattices of σ-phase at 300 - 1100 K. The temperature dependences of filling atoms on the model three sub-lattices for alloys compositions 40, 50 and 60 at. % Fe was calculated. There is satisfactory agreement between calculated results and the experimental data obtained by neutron and structural research methods. The equilibrium between BCC solutions and σ- phase of Fe-Cr system was calculated. The satisfactory consent of results of calculation with experimental data for education temperature σ- phases from BCC- solution and some divergences with experiments is received at 800 K.

  4. Coulomb interaction parameters in bcc iron: an LDA+DMFT study

    Science.gov (United States)

    Belozerov, A. S.; Anisimov, V. I.

    2014-09-01

    We study the influence of Coulomb interaction parameters on electronic structure and magnetic properties of paramagnetic bcc Fe by means of the local density approximation plus dynamical mean-field theory approach. We consider the local Coulomb interaction in the density-density form as well as in the form with spin rotational invariance approximated by averaging over all directions of the quantization axis. Our results indicate that the magnetic properties of bcc Fe are mainly affected by the Hund's rule coupling J rather than by the Hubbard U. By employing the constrained density functional theory approach in the basis of Wannier functions of spd character, we obtain U = 4 eV and J = 0.9 eV. In spite of the widespread belief that U = 4 eV is too large for bcc Fe, our calculations with the obtained values of U and J result in a satisfactory agreement with the experiment. The correlation effects caused by U are found to be weak even for large U = 6 eV. The agreement between the calculated and experimental Curie temperatures is further improved if J is reduced to 0.8 eV. However, with the decrease of J, the effective local magnetic moment moves further away from the experimental value.

  5. Phase equilibria and stability of B2 and L2{sub 1} ordered phases in the Co-Fe-Ga Heusler alloy system

    Energy Technology Data Exchange (ETDEWEB)

    Ducher, R. [Department of Materials Science, Graduate School of Engineering, Tohoku University, 6-6-02 Aoba-yama, Sendai 980-8579 (Japan); Kainuma, R. [Institute of Multidisciplinary Research for Advanced Materials (IMRAM), Tohoku University, 2-1-1 Katahira, Sendai 980-8577 (Japan)]. E-mail: kainuma@tagen.tohoku.ac.jp; Ohnuma, I. [Department of Materials Science, Graduate School of Engineering, Tohoku University, 6-6-02 Aoba-yama, Sendai 980-8579 (Japan); Ishida, K. [Department of Materials Science, Graduate School of Engineering, Tohoku University, 6-6-02 Aoba-yama, Sendai 980-8579 (Japan)

    2007-06-28

    The phase equilibria, A2/B2 and B2/L2{sub 1} order-disorder transitions and ferromagnetic/paramagnetic transition on the Co-Fe side of the Co-Fe-Ga system were examined by electron probe microanalysis (EPMA), differential scanning calorimetric (DSC) measurement and vibrating sample magnetometer (VSM). The equilibrium compositions of interrelations mainly among {gamma} (A1: disordered fcc-Co), {alpha} (A2: disordered bcc-Fe), {beta} (B2: ordered bcc-CoGa or FeGa) and {beta}' (L2{sub 1} or D0{sub 3}: ordered bcc-Co{sub 2}FeGa or Fe{sub 3}Ga) phases were determined using diffusion couples and two-phase bulk specimens. It was confirmed that a bcc single-phase region composed of {alpha}, {beta} and {beta}' at 700-1000{sup o} C exists in a wide composition range and that the ferromagnetic region appearing on the Co-Fe side extends to the center of the Gibbs triangle with decreasing temperature. On the other hand, the {beta}' phase appears along the Fe{sub 3}Ga-Co{sub 3}Ga section and the maximal critical temperature of the B2/L2{sub 1} order-disorder transformation was determined to be 825 {sup o}C at a stoichiometric composition expressed as Co{sub 2}FeGa. The obtained phase diagram was examined in comparison with that of the Co-Fe-Al system.

  6. Understanding The Reputation Of Further Education (FE: Some Historical Comparisons

    Directory of Open Access Journals (Sweden)

    Parfitt, Anne

    2014-01-01

    Full Text Available The website ‘FE histories and time line’ was developed from a research study entitled The reputation of English FE – understanding the evolution of the sector (1944-1996 supported by the Esmée Fairbairn Foundation and the University of Exeter. This paper is an opportunity to elaborate further on the phenomenon of reputation with respect to FE colleges during the 1950s and 1960s. Reputation is considered to be a dynamic concept that emerges from the everyday images that individuals form, based on their experiences with an organisation as well as the communications and symbolic messages from the organisation itself (Gosti and Wilson, 2001. Narratives gathered from former college staff members and archival evidence are deployed to show that the reputation of FE colleges was far more firmly and widely established in this previous era than in subsequent decades. This shift is discussed in the light of significant challenges to the connectivity of colleges within local constituencies.

  7. Comparison of LiFePO4 from different sources

    OpenAIRE

    Striebel, Kathryn; Shim, Joongpyo; Srinivasan, Venkat; Newman, John

    2004-01-01

    The lithium iron phosphate chemistry is plagued by the poor conductivity and slow lithium diffusion in the solid phase. In order to alleviate these problems, various research groups have adopted different strategies including decreasing the particle sizes, increasing the carbon content, and adding dopants. In this study we obtained LiFePO4 electrodes from six different sources and used a combined model-experimental approach to compare the performance. Samples ranged from one with no carb...

  8. Importance of Shear in the bcc-to-hcp Transformation in Iron

    Science.gov (United States)

    Caspersen, Kyle J.; Lew, Adrian; Ortiz, Michael; Carter, Emily A.

    2004-09-01

    Iron shows a pressure-induced martensitic phase transformation from the ground state ferromagnetic bcc phase to a nonmagnetic hcp phase at ≈13 GPa. The exact transformation pressure (TP) and pathway are not known. Here we present a multiscale model containing a quantum-mechanics-based multiwell energy function accounting for the bcc and hcp phases of Fe and a construction of kinematically compatible and equilibrated mixed phases. This model suggests that shear stresses have a significant influence on the bcc↔hcp transformation. In particular, the presence of modest shear accounts for the scatter in measured TPs. The formation of mixed phases also provides an explanation for the observed hysteresis in TP.

  9. Atomistic studies of nucleation of He clusters and bubbles in bcc iron

    Science.gov (United States)

    Yang, L.; Deng, H. Q.; Gao, F.; Heinisch, H. L.; Kurtz, R. J.; Hu, S. Y.; Li, Y. L.; Zu, X. T.

    2013-05-01

    Atomistic simulations of the nucleation of He clusters and bubbles in bcc iron at 800 K have been carried out using the newly developed Fe-Fe interatomic potential, along with Ackland potential for the Fe-Fe interactions. Microstructure changes were analyzed in detail. We found that a He cluster with four He atoms is able to push out an iron interstitial from the cluster, creating a Frenkel pair. Small He clusters and self-interstitial atom (SIA) can migrate in the matrix, but He-vacancy (He-V) clusters are immobile. Most SIAs form clusters, and only the dislocation loops with a Burgers vector of b = 1/2 appear in the simulations. SIA clusters (or loops) are attached to He-V clusters for He implantation up to 1372 appm, while the He-V cluster-loop complexes with more than one He-V cluster are formed at the He concentration of 2057 appm and larger.

  10. The Material Orientation Relationship for the BCC-HCP Transition

    OpenAIRE

    Kashchenko, M. P.; Chashchina, V. G.

    2007-01-01

    The dynamical model of forming of martensitic crystals for the bcc-hcp transition is offered. It is shown that all macroscopic morphological characters (the habit plane, the macroshear and the orientational relationship) are expressed through elastic moduluses Cij of an initial bcc phase.

  11. Long-Lived Metastable bcc Phase during Ordering of Micelles

    Science.gov (United States)

    Bang, Joona; Lodge, Timothy P.

    2005-03-01

    We report a metastable bcc phase that intervenes between a disordered micellar suspension and an fcc crystal in a block copolymer solution. A symmetric poly(styrene-b-isoprene) diblock copolymer in the isoprene-selective solvent squalane at a volume fraction of 0.20 was investigated using small angle x-ray scattering and rheology. Upon heating, the metastable bcc phase nucleates first, and then transforms over the course of hours to the stable fcc phase. At still higher temperatures the fcc phase transforms to an equilibrium bcc phase. The metastability of the bcc phase was confirmed by oscillatory shear and annealing using small angle x-ray scattering. These results constitute an interesting experimental manifestation of Ostwald's step rule, and also support recent theory and simulation results whereby bcc nucleates more readily from a melt of spheres.

  12. Microfluidic preparation of [18F]FE-SUPPY and [18F]FE-SUPPY:2 - comparison with conventional radiosyntheses

    International Nuclear Information System (INIS)

    Introduction: Recently, first applications of microfluidic principles for radiosyntheses of positron emission tomography compounds were presented, but direct comparisons with conventional methods were still missing. Therefore, our aims were (1) the set-up of a microfluidic procedure for the preparation of the recently developed adenosine A3-receptor tracers [18F]FE-SUPPY [5-(2-[18F]fluoroethyl)2,4-diethyl-3-(ethylsulfanylcarbonyl) -6-phenylpyridine-5-carboxylate] and [18F]FE-SUPPY:2 [5-ethyl-2,4-diethyl-3-((2-[18F]fluoroethyl)sulfanylcarbonyl) -6-phenylpyridine-5-carboxylate] and (2) the direct comparison of reaction conditions and radiochemical yields of the no-carrier-added nucleophilic substitution with [18F]fluoride between microfluidic and conventional methods. Methods: For the determination of optimal reaction conditions within an Advion NanoTek synthesizer, 5-50 μl of precursor and dried [18F]fluoride solution were simultaneously pushed through the temperature-controlled reactor (26oC-180oC) with defined reactant bolus flow rates (10-50 μl/min). Radiochemical incorporation yields (RCIYs) and overall radiochemical yields for large-scale preparations were compared with data from conventional batch-mode syntheses. Results: Optimal reaction parameters for the microfluidic set-up were determined as follows: 170oC, 30-μl/min pump rate per reactant (reaction overall flow rate of 60 μl/min) and 5-mg/ml precursor concentration in the reaction mixture. Applying these optimized conditions, we observed a significant increase in RCIY from 88.2% to 94.1% (P18F]FE-SUPPY and that from 42.5% to 95.5% (P18F]FE-SUPPY:2 using microfluidic instead of conventional heating. Precursor consumption was decreased from 7.5 and 10 mg to 1 mg per large-scale synthesis for both title compounds, respectively. Conclusion: The direct comparison of radiosyntheses data applying a conventional method and a microfluidic approach revealed a significant increase of RCIY using the microfluidic

  13. Comparison of Al,Fe,Zr Performance on Coagulation

    OpenAIRE

    Prasobhan, Pratheesh

    2014-01-01

    This work addresses an investigation on and comparison of the coagulation performances of aluminium, iron and zirconium coagulants on real wastewater collected in Norway. This work was carried out from January 2014 to May 2014. Coagulation is an essential part of drinking water treatment as well as wastewater treatment. Aluminium and iron coagulants have been in use for many years as part of wastewater treatment. In recent years however, research has been focused on other new coagulants such...

  14. Comparative analysis of termoscale effects, isomerization and stability of TM-nanoclusters (Pd,Ni,Fe and Si in dependence on interatomic potentials. MD-simulations

    Directory of Open Access Journals (Sweden)

    Galashev А.Е.

    2011-05-01

    Full Text Available Basing on the MD-simulated data the comparison of physicochemical properties of TM-nanoclusters (Pd,Ni,Fe, and Si-nanoparticles has been carried on in the purpose to understand the specificity of structure changes in depending on nature of interatomic bonds and initial structures (fcc, bcc, icosahedral – Ih. MDsimulation of thermic evolution including melting of TM- and Si- clusters was carried on up to 2000K.

  15. Comparison study of Cu-Fe-Ti and Co-Fe-Ti oxide catalysts for selective catalytic reduction of NO with NH3 at low temperature.

    Science.gov (United States)

    Zhu, Lin; Zhong, Zhaoping; Yang, Han; Wang, Chunhua

    2016-09-15

    In this paper, a series of Cu-Fe-Ti and Co-Fe-Ti oxide catalysts were prepared by sol gel method. Cu-Fe-Ti and Co-Fe-Ti oxide catalysts showed the moderate catalytic activity for selective catalytic reduction (SCR) of NO with NH3 at low temperature. The catalysts with the molar ratio as 4:1:10 (M:Fe:Ti) were selected as the representatives for comparison of reaction properties and H2O resistance, which were denoted as Cu-Fe/TiO2 and Co-Fe/TiO2 respectively. The characterization results manifested Co-Fe/TiO2 owned more adsorption capacity of the reactants and Cu-Fe/TiO2 had better redox ability. The in situ DRIFTS experiments indicated that adsorbed NH3 species and nitrate species both exhibited reaction activity for Co-Fe/TiO2, while nitric oxide was only be reduced by adsorbed NH3 species through Eley-Rideal mechanism for Cu-Fe/TiO2 at 150°C. Co-Fe/TiO2 exhibited the better resistance to H2O and its temperature window shifted towards the higher temperature in presence of 10vol% H2O, while the SCR activity of Cu-Fe/TiO2 was inhibited significantly in the whole temperature range investigated. The suppression of adsorption and activation for NH3 and NOx might be the reasons for the reversible inactivation, which was confirmed by the inhibitation of catalytic activities for separation NH3 and NO oxidation under the wet condition. We speculated that different thermal stability of adsorbed species and redox capacity of catalysts leaded to the different SCR behavior in absence and presence of H2O. PMID:27280535

  16. Comparison of Fe-AlPILC and Fe-ZSM-5 catalysts used for degradation of methomyl

    Science.gov (United States)

    Lázár, Károly; Tomašević, Andjelka; Bošković, Goran; Kiss, Ernő

    2009-07-01

    Catalytic performances of Fe-AlPILC (14 wt.% Fe) and Fe-ZSM-5 (5 wt.% Fe) catalysts are compared in the wet oxidative degradation of methomyl. Fe-ZSM-5 exhibits outstanding whereas Fe-AlPILC shows only mediocre activity. Positions of iron are analysed in the two catalysts by Mössbauer spectroscopy. Iron is in highly dispersed state in Fe-AlPILC whereas in the other case a hematite/ZSM-5 composite is formed. The catalytic activity is attributed to iron located and stabilized in ionic dispersion.

  17. Comparison of Fe-AlPILC and Fe-ZSM-5 catalysts used for degradation of methomyl

    Energy Technology Data Exchange (ETDEWEB)

    Lazar, Karoly [Institute of Isotopes (Hungary); Tomasevic, Andjelka [Pesticide and Environment Research Institute (Serbia); Boskovic, Goran; Kiss, Erno, E-mail: ekiss@tehnol.ns.ac.yu [University of Novi Sad, Faculty of Technology (Serbia)

    2009-07-15

    Catalytic performances of Fe-AlPILC (14 wt.% Fe) and Fe-ZSM-5 (5 wt.% Fe) catalysts are compared in the wet oxidative degradation of methomyl. Fe-ZSM-5 exhibits outstanding whereas Fe-AlPILC shows only mediocre activity. Positions of iron are analysed in the two catalysts by Moessbauer spectroscopy. Iron is in highly dispersed state in Fe-AlPILC whereas in the other case a hematite/ZSM-5 composite is formed. The catalytic activity is attributed to iron located and stabilized in ionic dispersion.

  18. On the formation of ultra-fine grained Fe-base alloys via phase transformations

    NARCIS (Netherlands)

    Chezan, AR; Craus, CB; Chechenin, NG; Vystavel, T; Niesen, L; De Hosson, JTM; Boerma, DO

    2004-01-01

    This paper concentrates on the formation of ultra-fine grained Fe-base alloys via phase transformations. In particular the manipulation of the microstructure of Fe-Ni-Ti and Fe-Ni-Cr alloys via phase cycling in the Fe-N system was investigated. Transitions between bcc (alpha-Fe), fee (gamma'-Fe4N) a

  19. Properties of grain boundaries in BCC iron and iron-based alloys

    Energy Technology Data Exchange (ETDEWEB)

    Terentyev, D.; He, Xinfu

    2010-08-15

    The report contains a summary of work done within the collaboration established between SCK-CEN and CIEA, performed during the internship of Xinfu He (CIAE) in the period of September 2009 to June 2010. In this work, we have carried out an atomistic study addressing the properties of grain boundaries in BCC Fe and Fe-Cr alloys. Throughout this work we report on the structural and cohesive properties of grain boundaries; thermal stability; interaction of grain boundaries with He and diffusivity of He in the core of the grain boundaries; equilibrium segregation of Cr near the grain boundary zone; cleavage fracture of grain boundaries; influence of the Cr precipitates, voids and He bubbles on the structure and strength of grain boundaries.

  20. Crystallographic and magnetostriction properties of Fe and FeB-alloy thin films formed on MgO(100 single-crystal substrates

    Directory of Open Access Journals (Sweden)

    Ohtake M.

    2013-01-01

    Full Text Available Fe(100bcc single-crystal film, Fe-B amorphous film, and Fe-B film consisting of a mixture of epitaxial bcc(100 crystal and amorphous are prepared on MgO(100 single-crystal substrates. The influence of crystallographic property on the magnetostriction behavior under rotating magnetic fields is investigated. The output waveform of magnetostriction is sinusoidal for the amorphous film, whereas that of single-crystal film shows a triangle shape. 90° magnetic domain walls are observed for the single-crystal Fe film and the film shows a four-fold symmetry in in-plane magnetic anisotropy. The observation of triangle waveforms is related to the domain wall motion in magnetically unsaturated Fe(100bcc film under rotating magnetic fields. A distortion from triangle wave is observed for the Fe-B film consisting of a mixture of bcc-crystal and amorphous. The magnetostriction behavior is influenced by the magnetization structure.

  1. Invariant line and crystallography of HCP→BCC precipitation

    Institute of Scientific and Technical Information of China (English)

    肖晓玲; 罗承萍; 刘江文

    2002-01-01

    The method of calculating the invariant line in HCP→BCC precipitation based on the invariant line strain model is described.The experimentally determined crystallographic features of the lath-shaped or needle-like precipitates formed in the HCP→BCC precipitations occurring in Mg-Al and Zr-Nb alloys were found to be in excellent agreement with the predictions from the model,thus suggesting that the model is valid for predicting the crystallography of diffusion-controlled phase transformations.

  2. Compressibility of Ru and Os in Comparison with Hcp ɛ -Fe; the lowest measured compressibility

    Science.gov (United States)

    Cynn, H.; Yoo, C.; Iota, V.; Baer, B.

    2001-12-01

    The hardness of a material is strongly correlated with its bulk modulus; thus, the search for superhard materials often becomes the search for very low compressibilities. Diamond is the hardest known material and has the highest known bulk modulus, B0 = 443 GPa (or the lowest compressibility, β = 0.226 Mbar-1). In this paper, we present surprising experimental findings that metallic elements like Os, Ir, and Ru are also good candidates for superhard materials based on their measured low compressibilities. We also present the pressure volume relationships of Ru, Os, and Ir to 70 GPa, in comparison with those of ɛ -Fe, W and C. The results are in a systematic agreement with the change of the bulk moduli and also with the first-principles electronic structure calculations. However, the c/a ratios of the 4,5d-transition metals show a slightly different trend from that of 3d ɛ -Fe at high pressures. Because of the similarity in electronic structure of these metals and Fe, the major constituent of the Earth's core, the EOS's and crystal structural parameters of the Group VIIIA transition metals reported in this paper are central to understanding the Earth's core mineral physics. This work was performed under the auspices of the U.S. Department of Energy by University of California Lawrence Livermore National Laboratory under contract No. W-7405-Eng-48.

  3. DIRECT COMPARISON BETWEEN MODELING AND EXPERIMENT: AN (ALPHA)-Fe ION IMPLANTATION STUDY

    Energy Technology Data Exchange (ETDEWEB)

    Marian, J; Wirth, B D; Perlado, J M; Diaz de la Rubia, T; Schaublin, R; Lodi, D; Hernandez, M; de Diego, G; Stoller, R E

    2001-01-25

    Advances in computational capability and modeling techniques, as well as improvements in experimental characterization methods offer the possibility of directly comparing modeling and experiment investigations of irradiation effects in metals. As part of a collaboration among the Instituto de Fusion Nuclear (DENIM), Lawrence Livermore National Laboratory (LLNL) and CIEMAT, single and polycrystalline {alpha}-Fe samples have been irradiated with 150 keV Fe-ions to doses up to several dpa. The irradiated microstructure is to be examined with both transmission electron microscopy (TEM) and positron annihilation spectroscopy (PAS). Concurrently, we have modeled the damage accumulation in Fe under these irradiation conditions using a combination of molecular dynamics (MD) and kinetic Monte Carlo (KMC). We aim to make direct comparison between the simulation results and the experiments by simulating TEM images and estimating positron lifetimes for the predicted microstructures. While the identity of the matrix defect features cannot be determined from TEM observations alone, we propose that both large self-interstitial loops, trapped at impurities within the material, and small, spherical nanovoids form.

  4. The relationship between the crystallization process and the soft magnetic properties of nanocrystalline Fe endash M endash B endash Cu (M=Zr, Nb) alloy

    International Nuclear Information System (INIS)

    The relationship between the crystallization process and the soft magnetic properties of nanocrystalline Fe84Nb3.5Zr3.5B8Cu1 alloy has been studied by comparison with that of Fe73.5Si13.5B9Nb3Cu1 alloy. When the annealing temperature Ta is slightly above the crystallization temperature, high permeability can only be obtained for Fe endash Nb endash Zr endash B endash Cu after annealing for very short times. The Ta dependence of the coercive force of Fe endash Nb endash Zr endash B endash Cu cannot be explained by the change of the grain size of the bcc phase. The soft magnetic properties of Fe endash Nb endash Zr endash B endash Cu is dominated by not only the grain size but also the Curie temperature of the intergranular amorphous phase. It is concluded that the magnetic softness of Fe endash Nb endash Zr endash B endash Cu is related directly to the degree of the reduction in the apparent anisotropy, while that of Fe endash Si endash B endash Nb endash Cu is strongly affected by the Si content of the bcc phase. copyright 1997 American Institute of Physics

  5. Design and Development of bcc-Copper- and B2 Nickel-Aluminium-Precipitation-Strengthened Ferritic Steel

    Science.gov (United States)

    Kapoor, Monica

    A series of high-strength low-carbon bcc-Cu- & B2-NiAl-precipitation-strengthened ferritic steels with Mn, Cu, Ni and Al were studied. The yield strength of these alloys increases with the amount of alloying elements. A maximum strength of 1600 MPa, with 12.40 at. % elements, is achieved which is about 30 % higher than the strength of previously reports NUCu (Northwestern Copper) alloys. All the alloys studied attain a maximum hardness within 1--2 h of aging at 500°C--550°C. Aging at a lower temperature and solution treating at a higher temperature can increase the hardness of all the alloys. The lower aging temperature is limited to 500°C by the slow precipitation kinetics observed at 400°C. The higher solution treatment temperature is limited to 1050°C by the adverse impact on toughness in dilute alloys. The primary strengthening contribution is due to combined precipitation of bcc Cu and NiAl-type intermetallic precipitates. The composition, structure and morphology evolution of the precipitates from the 1600 MPa alloy was studied using atom probe tomography and transmission electron microscopy, as a function of aging time at 550°C. Near the peak hardness, the equiaxed bcc Cu-alloyed precipitates have substantial amounts of Fe and are coherent with the Fe matrix. On subsequent aging, the Cu-alloyed precipitates are progressively enriched with Cu and elongate to transform to the 9R phase. The number density of the Cu-alloyed and NiAl-type precipitate is similar near peak hardness indicating that NiAl-type precipitates nucleate on Cu-alloyed precipitates. Almost all Cu-alloyed precipitates are enveloped on one side by ordered NiAl-type precipitates after aging from 2 h to 100 h. Cu-alloyed precipitates coarsen slower than NiAl-type precipitates because of three possible reasons: interfacial energy differences between the two types of precipitates, slower diffusion kinetics of Cu through the ordered B2 NiAl envelope around the bcc Cu-alloyed precipitate

  6. Moessbauer spectroscopy of Fe-based nanomaterials

    International Nuclear Information System (INIS)

    There are two opinions concerning the effect of the nanosized grains on magnetic properties and Moessbauer spectra. One of them testifies that nanomaterials have a grain boundary phase (interface region) which decreases the specific saturation magnetization and leads to the additional sextet in the Moessbauer spectrum. The second one treats the changes in spectra by the impurities. In this work the results on a-Fe, Fe90Ge10 and Fe77,5Al22.5 nanocrystalline alloys are presented. The nanostructured (8 nm) powders of Fe, bcc disordered Fe90Ge10 and Fe77,5Al22.5 were produced by mechanical grinding and alloying. The samples were studied by X-ray diffraction, Moessbauer spectroscopy, magnetic measurements and then compared with microstructured ones. With the absence of contamination no changes have been found in the specific saturation magnetization, Curie temperature and hyperfine interaction parameters of the nanomaterials. No additional sextet in the Moessbauer spectra and peculiarities in the temperature dependences of a.c. magnetic susceptibility were found either. We have registered a slight lines broadening (∼ 20%) in Moessbauer spectrum of the nanocrystalline pure Fe. The broadening observed is explained by random in sign and in magnitude anisotropic contribution to the hyperfine magnetic field from the Fe atoms in the interfaces. The conclusion drawn is that the interface of the nanostructure (boundary and close-to-boundary distorted zones) of 1 nm width considerably have the same magnetic properties and hyperfine interaction parameters in comparison with those in the bulk.

  7. Thermodynamic assessment of the La-Fe-O system

    DEFF Research Database (Denmark)

    Povoden-Karadeniz, E.; Grundy, A.N.; Chen, Ming;

    2009-01-01

    The La-Fe and the La-Fe-O systems are assessed using the Calphad approach, and the Gibbs energy functions of ternary oxides are presented. Oxygen and mutual La and Fe solubilities in body-centered cubic (bcc) and face-centered cubic (fcc) structured metallic phases are considered in the modeling....

  8. First-principles thermoelasticity of bcc iron under pressure

    OpenAIRE

    Sha, Xianwei; Cohen, R. E.

    2006-01-01

    We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the first-principles linear response linear-muffin-tin-orbital method and the generalized-gradient approximation. We include the electronic excitation contributions to the free energy from the band structures, and phonon contributions from quasi-harmonic lattice dynamics. W...

  9. Study of the theoretical tensile strength of Fe by a first-principles computational tensile test

    International Nuclear Information System (INIS)

    This paper employs a first-principles total-energy method to investigate the theoretical tensile strengths of bcc and fcc Fe systemically. It indicates that the theoretical tensile strengths are shown to be 12.4, 32.7, 27.5 GPa for bcc Fe, and 48.1, 34.6, 51.2 GPa for fcc Fe in the [001], [110] and [111] directions, respectively. For bcc Fe, the [001] direction is shown to be the weakest direction due to the occurrence of a phase transition from ferromagnetic bcc Fe to high spin ferromagnetic fcc Fe. For fcc Fe, the [110] direction is the weakest direction due to the formation of an instable saddle-point 'bct structure' in the tensile process. Furthermore, it demonstrates that a magnetic instability will occur under a tensile strain of 14%, characterized by the transition of ferromagnetic bcc Fe to paramagnetic fcc Fe. The results provide a good reference to understand the intrinsic mechanical properties of Fe as a potential structural material in the nuclear fusion Tokamak

  10. Microfluidic preparation of [{sup 18}F]FE-SUPPY and [{sup 18}F]FE-SUPPY:2 - comparison with conventional radiosyntheses

    Energy Technology Data Exchange (ETDEWEB)

    Ungersboeck, Johanna [Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Department of Inorganic Chemistry, University of Vienna, A-1090 Vienna (Austria); Philippe, Cecile [Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Department of Pharmaceutical Technology and Biopharmaceutics, University of Vienna, A-1090 Vienna (Austria); Mien, Leonhard-Key [Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Haeusler, Daniela [Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Department of Pharmaceutical Technology and Biopharmaceutics, University of Vienna, A-1090 Vienna (Austria); Shanab, Karem [Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Department of Drug and Natural Product Synthesis, University of Vienna, A-1090 Vienna (Austria); Lanzenberger, Rupert [Department of Psychiatry and Psychotherapy, Medical University of Vienna, A-1090 Vienna (Austria); Spreitzer, Helmut [Department of Drug and Natural Product Synthesis, University of Vienna, A-1090 Vienna (Austria); Keppler, Bernhard K. [Department of Inorganic Chemistry, University of Vienna, A-1090 Vienna (Austria); Dudczak, Robert; Kletter, Kurt [Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Mitterhauser, Markus [Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Department of Pharmaceutical Technology and Biopharmaceutics, University of Vienna, A-1090 Vienna (Austria); Hospital Pharmacy, General Hospital of Vienna, A-1090 Vienna (Austria); Wadsak, Wolfgang, E-mail: wolfgang.wadsak@meduniwien.ac.a [Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Department of Inorganic Chemistry, University of Vienna, A-1090 Vienna (Austria)

    2011-04-15

    Introduction: Recently, first applications of microfluidic principles for radiosyntheses of positron emission tomography compounds were presented, but direct comparisons with conventional methods were still missing. Therefore, our aims were (1) the set-up of a microfluidic procedure for the preparation of the recently developed adenosine A{sub 3}-receptor tracers [{sup 18}F]FE-SUPPY [5-(2-[{sup 18}F]fluoroethyl)2,4-diethyl-3-(ethylsulfanylcarbonyl) -6-phenylpyridine-5-carboxylate] and [{sup 18}F]FE-SUPPY:2 [5-ethyl-2,4-diethyl-3-((2-[{sup 18}F]fluoroethyl)sulfanylcarbonyl) -6-phenylpyridine-5-carboxylate] and (2) the direct comparison of reaction conditions and radiochemical yields of the no-carrier-added nucleophilic substitution with [{sup 18}F]fluoride between microfluidic and conventional methods. Methods: For the determination of optimal reaction conditions within an Advion NanoTek synthesizer, 5-50 {mu}l of precursor and dried [{sup 18}F]fluoride solution were simultaneously pushed through the temperature-controlled reactor (26{sup o}C-180{sup o}C) with defined reactant bolus flow rates (10-50 {mu}l/min). Radiochemical incorporation yields (RCIYs) and overall radiochemical yields for large-scale preparations were compared with data from conventional batch-mode syntheses. Results: Optimal reaction parameters for the microfluidic set-up were determined as follows: 170{sup o}C, 30-{mu}l/min pump rate per reactant (reaction overall flow rate of 60 {mu}l/min) and 5-mg/ml precursor concentration in the reaction mixture. Applying these optimized conditions, we observed a significant increase in RCIY from 88.2% to 94.1% (P<.0001, n{>=}11) for [{sup 18}F]FE-SUPPY and that from 42.5% to 95.5% (P<.0001, n{>=}5) for [{sup 18}F]FE-SUPPY:2 using microfluidic instead of conventional heating. Precursor consumption was decreased from 7.5 and 10 mg to 1 mg per large-scale synthesis for both title compounds, respectively. Conclusion: The direct comparison of radiosyntheses data

  11. Electronic structure and magnetism on FeSiAl alloy: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Cardoso Schwindt, V.; Sandoval, M.; Ardenghi, J.S.; Bechthold, P.; González, E.A.; Jasen, P.V., E-mail: pjasen@uns.edu.ar

    2015-09-01

    Density functional theory (DFT) calculation has been performed to study the electronic structure and chemical bonding in FeSiAl alloy. These calculations are useful to understand the magnetic properties of this alloy. Our results show that the mean magnetic moment of Fe atoms decreases due to the crystal structure and the effect of Si and Al. Depending on the environment, the magnetic moment of one Fe site (Fe{sub 1}) increases to about 14.3% while of the other site (Fe{sub 2}) decreases to about 25.9% (compared with pure bcc Fe). All metal–metal overlap interactions are bonding and slightly weaker than those found in the bcc Fe structure. The electronic structure (DOS) shows an important hybridization among Fe, Si and Al atoms, thus making asymmetric the PDOS with a very slight polarization of Al and Si atoms. Our study explains the importance of crystal structure in determining the magnetic properties of the alloys. FeSiAl is a good candidate for electromagnetic interference shielding combining low price and good mechanical and magnetic properties. - Highlights: • The mean magnetic moment of the Fe atoms decreases compared to bcc Fe. • There are strong bonding interactions among the Fe, Si and Al atoms. • This structure has a stable ferromagnetism. • The Fe–Fe bonds distances elongates and are weaker than those in the bcc Fe.

  12. Interatomic potentials and dislocation simulation for the ternary B2 Ni-35Al-12Fe alloy

    Energy Technology Data Exchange (ETDEWEB)

    Vailhe, C.; Farkas, D. [Virginia Polytech. Inst., Blacksburg, VA (United States). Dept. of Mater. Sci. and Eng.

    1998-12-31

    Interatomic potentials of the embedded atom type were developed for the Fe-Ni-Al system. The Fe-Ni pair potential was obtained by empirical fitting to the properties of FCC Fe-Ni alloys. The Fe-Al and Ni-Al potentials required for the ternary simulations were derived in our previous work from lattice and elastic properties of B2 FeAl and NiAl. The Fe-Ni potentials predict the stability of the Fe-Ni FCC disordered equiatomic phase with respect to the L1{sub 0} and BCC phases. Shear fault energies along the {l_brace}110{r_brace} type planes in FeAl were computed showing stable planar faults deviated from the exact APB fault. Core structures were simulated for the left angle 100 right angle dislocations. These dislocations dissociate into superpartials that were not exactly of the 1/2 left angle 111 right angle type but 1/8 left angle 334 right angle in agreement with the calculated stable planar fault for {l_brace}110{r_brace} planes. The ternary potentials were used for the simulation the B2 ternary alloy Ni-35Al-12Fe. The left angle 100> screw dislocation was simulated in Ni-35Al-12Fe for comparison with the previously reported results on the same dislocation in NiAl and FeAl. This study shows that the behavior of the left angle 100 right angle screw dislocation in the ternary alloy can be considered as an intermediate between NiAl and FeAl. The dislocation always dissociates into two superpartials along a {l_brace}110{r_brace} plane as observed in FeAl. However, the distance between these superpartials depends on the actual distribution of the atoms in the simulation. (orig.) 15 refs.

  13. Melting of bcc Transition Metals and Icosahedral Clustering

    Energy Technology Data Exchange (ETDEWEB)

    Ross, M; Boehler, R; Japel, S

    2006-05-26

    In contrast to polyvalent metals, transition metals have low melting slopes(dT/dP) that are due to partially filled d-bands that allow for a lowering of liquid phase energy through s-d electron transfer and the formation of local structures. In the case of bcc transition metals we show the apparent discrepancy of DAC melting measurements with shock melting of Mo can be understood by reexamining the shock data for V and Ta and introducing the presence of an icosahedral short range order (ISRO) melt phase.

  14. Exobiopolymer production of Ophiocordyceps dipterigena BCC 2073: optimization, production in bioreactor and characterization

    Directory of Open Access Journals (Sweden)

    Prathumpai Wai

    2010-07-01

    Full Text Available Abstract Background Biopolymers have various applications in medicine, food and petroleum industries. The ascomycetous fungus Ophiocordyceps dipterigena BCC 2073 produces an exobiopolymer, a (1→3-β-D-glucan, in low quantity under screening conditions. Optimization of O. dipterigena BCC 2073 exobiopolymer production using experimental designs, a scale-up in 5 liter bioreactor, analysis of molecular weight at different cultivation times, and levels of induction of interleukin-8 synthesis are described in this study. Results In order to improve and certify the productivity of this strain, a sequential approach of 4 steps was followed. The first step was the qualitative selection of the most appropriate carbon and nitrogen sources (general factorial design and the second step was quantitative optimization of 5 physiological factors (fractional factorial design. The best carbon and nitrogen source was glucose and malt extract respectively. From an initial production of 2.53 g·L-1, over 13 g·L-1 could be obtained in flasks under the improved conditions (5-fold increase. The third step was cultivation in a 5 L bioreactor, which produced a specific growth rate, biomass yield, exobiopolymer yield and exobiopolymer production rate of 0.014 h-1, 0.32 g·g-1 glucose, 2.95 g·g biomass-1 (1.31 g·g-1 sugar, and 0.65 g.(L·d-1, respectively. A maximum yield of 41.2 g·L-1 was obtained after 377 h, a dramatic improvement in comparison to the initial production. In the last step, the basic characteristics of the biopolymer were determined. The molecular weight of the polymer was in the range of 6.3 × 105 - 7.7 × 105 Da. The exobiopolymer, at 50 and 100. μg·mL-1, induced synthesis in normal dermal human fibroblasts of 2227 and 3363 pg·mL-1 interleukin-8 respectively. Conclusions High exobiopolymer yield produced by O. dipterigena BCC 2073 after optimization by qualitative and quantitative methods is attractive for various applications. It induced high

  15. Vacancies and Antisites in B2 FeA1 and DO3 Fe3A1 with a Modified Analytic EAM Model

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    A simple modified analytic EAM model for bcc Fe and fcc Al was used to calculate the lattice constant and elastic constants of B2 FeAl and DO3 Fe3Al alloys. The formation energies of vacancy and antisite were also calculated. The present calculations are in agreement with the experimental data and the theoretical results obtained by other authors.

  16. Strain ordering in BCC metals and the associated anelasticity

    International Nuclear Information System (INIS)

    The BCC to BCT transformation is thought to occur as a consequence of strain ordering due to the interaction between impurity interstitials. A Hamiltonian is given, which involves the interaction energies between the strain fields of the interstitials belonging to three distinct sublattices. In the BCT phase, one of the sublattices is preferentially occupied. The free energy of the system is calculated in the mean field approximation. In this, the BCC to BCT transformation is found to be a first-order transition at a temperature Tsub(p) that is proportional to the concentration of the interstitials and certain basic interaction parameters. The anelastic behaviour of the interacting interstitials is then studied in the region T > Tsub(p). From the anelastic strain, which is proportional to the order parameter associated with the phase transition, the static compliance is obtained. The latter obeys a Curie-Weiss type of law. The creep function, which determines the response to a constant applied stress, is found to exhibit viscous behaviour near Tsub(p). From the creep function, the frequency-dependent compliance and the internal friction are evaluated. The results predict a shift and a broadening of the internal friction peak as Tsub(p) is approached from above. The features show qualitative resemblance with the recent data on Ta-O. (author)

  17. Microstructure evolution in undercooled Al–8 wt%Fe melts: Comparison between terrestrial and parabolic flight conditions

    Energy Technology Data Exchange (ETDEWEB)

    Chen, J. [Dept. of Chemical and Materials Engineering, University of Alberta, Edmonton, Alberta, Canada T6G 2G6 (Canada); Lengsdorf, R. [Institut für Materialphysik im Weltraum, Deutsches Zentrum für Luft- und Raumfahrt (DLR), 51170 Köln (Germany); Henein, H., E-mail: hhenein@ualberta.ca [Dept. of Chemical and Materials Engineering, University of Alberta, Edmonton, Alberta, Canada T6G 2G6 (Canada); Herlach, D.M. [Institut für Materialphysik im Weltraum, Deutsches Zentrum für Luft- und Raumfahrt (DLR), 51170 Köln (Germany); Dahlborg, U.; Calvo-Dahlborg, M. [GPM, CNRS-UMR 6634, University of Rouen (France)

    2013-04-15

    Highlights: ► A comparison between the solidification using electromagnetic levitation of Al–8 wt%Fe under terrestrial and reduced gravity conditions is shown. ► The microstructure evolution during solidification of Al–8 wt%Fe is formulated with the aid of a comprehensive set of complementary characterization techniques. ► Identification of Al–Fe intermetallics using TEM and Rietveld analysis. -- Abstract: Al–8 wt%Fe, a hypereutectic alloy, was studied under electromagnetic levitation (EML) solidification conditions in both terrestrial and reduced gravity conditions. The latter was carried out on the A300 aircraft using the TEMPUS facility. The solidified samples were characterized using scanning electron microscopy, transmission electron microscopy, X-ray diffraction and neutron diffraction techniques. The results are interpreted in the light of the temperature–time measurements taken in situ during the solidification process in the EML. It is shown that both samples experienced some undercooling for the solidification of the primary Al–Fe intermetallic phase, which is likely Al{sub m}Fe. The solidification path continues with the nucleation and growth of Al{sub 13}Fe{sub 4} followed by primary α-Al. These last two phases do not seem to show any measureable undercooling and recalescence events. Finally, the metastable Al{sub x}Fe (where x = 5) nucleates starting with the formation of eutectic. This metastable intermetallic continues the eutectic growth as Al{sub 13}Fe{sub 4}. The morphology differences of the intermetallics growing under terrestrial and reduced gravity conditions are clear with acicular morphology for the former and a star like morphology for the latter. The primary α-Al has a clear strong textured structure in the reduced gravity sample, while a weak one is observed in the terrestrially processed sample. The difference in texture is attributed to the weaker fluid flow occurring in the droplet under reduced gravity conditions

  18. Comparison of iron isotope variations in modern and Ordovician siliceous Fe oxyhydroxide deposits

    Science.gov (United States)

    Moeller, Kirsten; Schoenberg, Ronny; Grenne, Tor; Thorseth, Ingunn H.; Drost, Kerstin; Pedersen, Rolf B.

    2014-02-01

    Formation pathways of ancient siliceous iron formations and related Fe isotopic fractionation are still not completely understood. Investigating these processes, however, is difficult as good modern analogues to ancient iron formations are scarce. Modern siliceous Fe oxyhydroxide deposits are found at marine hydrothermal vent sites, where they precipitate from diffuse, low temperature fluids along faults and fissures on the seafloor. These deposits exhibit textural and chemical features that are similar to some Phanerozoic iron formations, raising the question as to whether the latter could have precipitated from diffuse hydrothermal fluids rather than from hydrothermal plumes. In this study, we present the first data on modern Fe oxyhydroxide deposits from the Jan Mayen hydrothermal vent fields, Norwegian-Greenland Sea. The samples we investigated exhibited very low δ56Fe values between -2.09‰ and -0.66‰. Due to various degrees of partial oxidation, the Fe oxyhydroxides are with one exception either indistinguishable from low-temperature hydrothermal fluids from which they precipitated (-1.84‰ and -1.53‰ in δ56Fe) or are enriched in the heavy Fe isotopes. In addition, we investigated Fe isotope variations in Ordovician jasper beds from the Løkken ophiolite complex, Norway, which have been interpreted to represent diagenetic products of siliceous ferrihydrite precursors that precipitated in a hydrothermal plume, in order to compare different formation pathways of Fe oxyhydroxide deposits. Iron isotopes in the jasper samples have higher δ56Fe values (-0.38‰ to +0.89‰) relative to modern, high-temperature hydrothermal vent fluids (ca. -0.40‰ on average), supporting the fallout model. However, formation of the Ordovician jaspers by diffuse venting cannot be excluded, due to lithological differences of the subsurface of the two investigated vent systems. Our study shows that reliable interpretation of Fe isotope variations in modern and ancient marine

  19. Tunneling-Magnetoresistance Ratio Comparison of MgO-Based Perpendicular-Magnetic-Tunneling-Junction Spin Valve Between Top and Bottom Co2Fe6B2 Free Layer Structure.

    Science.gov (United States)

    Lee, Du-Yeong; Lee, Seung-Eun; Shim, Tae-Hun; Park, Jea-Gun

    2016-12-01

    For the perpendicular-magnetic-tunneling-junction (p-MTJ) spin valve with a nanoscale-thick bottom Co2Fe6B2 free layer ex situ annealed at 400 °C, which has been used as a common p-MTJ structure, the Pt atoms of the Pt buffer layer diffused into the MgO tunneling barrier. This transformed the MgO tunneling barrier from a body-centered cubic (b.c.c) crystallized layer into a mixture of b.c.c, face-centered cubic, and amorphous layers and rapidly decreased the tunneling-magnetoresistance (TMR) ratio. The p-MTJ spin valve with a nanoscale-thick top Co2Fe6B2 free layer could prevent the Pt atoms diffusing into the MgO tunneling barrier during ex situ annealing at 400 °C because of non-necessity of a Pt buffer layer, demonstrating the TMR ratio of ~143 %. PMID:27677304

  20. An Overview of BCC Climate System Model Development and Application for Climate Change Studies

    Institute of Scientific and Technical Information of China (English)

    WU Tongwen; WU Fanghua; LIU Yiming; ZHANG Fang; SHI Xueli; CHU Min; ZHANG Jie; FANG Yongjie; WANG Fang; LU Yixiong; LIU Xiangwen; SONG Lianchun; WEI Min; LIU Qianxia; ZHOU Wenyan; DONG Min; ZHAO Qigeng; JI Jinjun; Laurent LI; ZHOU Mingyu; LI Weiping; WANG Zaizhi; ZHANG Hua; XIN Xiaoge; ZHANG Yanwu; ZHANG Li; LI Jianglong

    2014-01-01

    This paper reviews recent progress in the development of the Beijing Climate Center Climate System Model (BCC-CSM) and its four component models (atmosphere, land surface, ocean, and sea ice). Two recent versions are described: BCC-CSM1.1 with coarse resolution (approximately 2.8125◦×2.8125◦) and BCC-CSM1.1(m) with moderate resolution (approximately 1.125◦×1.125◦). Both versions are fully cou-pled climate-carbon cycle models that simulate the global terrestrial and oceanic carbon cycles and include dynamic vegetation. Both models well simulate the concentration and temporal evolution of atmospheric CO2 during the 20th century with anthropogenic CO2 emissions prescribed. Simulations using these two versions of the BCC-CSM model have been contributed to the Coupled Model Intercomparison Project phase fi ve (CMIP5) in support of the Intergovernmental Panel on Climate Change (IPCC) Fifth Assessment Report (AR5). These simulations are available for use by both national and international communities for investigating global climate change and for future climate pro jections. Simulations of the 20th century climate using BCC-CSM1.1 and BCC-CSM1.1(m) are presented and validated, with particular focus on the spatial pattern and seasonal evolution of precipitation and surface air temperature on global and continental scales. Simulations of climate during the last millennium and pro jections of climate change during the next century are also presented and discussed. Both BCC-CSM1.1 and BCC-CSM1.1(m) perform well when compared with other CMIP5 models. Preliminary analyses in-dicate that the higher resolution in BCC-CSM1.1(m) improves the simulation of mean climate relative to BCC-CSM1.1, particularly on regional scales.

  1. An overview of BCC climate system model development and application for climate change studies

    Science.gov (United States)

    Wu, Tongwen; Song, Lianchun; Li, Weiping; Wang, Zaizhi; Zhang, Hua; Xin, Xiaoge; Zhang, Yanwu; Zhang, Li; Li, Jianglong; Wu, Fanghua; Liu, Yiming; Zhang, Fang; Shi, Xueli; Chu, Min; Zhang, Jie; Fang, Yongjie; Wang, Fang; Lu, Yixiong; Liu, Xiangwen; Wei, Min; Liu, Qianxia; Zhou, Wenyan; Dong, Min; Zhao, Qigeng; Ji, Jinjun; Li, Laurent; Zhou, Mingyu

    2014-02-01

    This paper reviews recent progress in the development of the Beijing Climate Center Climate System Model (BCC_CSM) and its four component models (atmosphere, land surface, ocean, and sea ice). Two recent versions are described: BCC_CSM1.1 with coarse resolution (approximately 2.8125°×2.8125°) and BCC_CSM1.1(m) with moderate resolution (approximately 1.125°×1.125°). Both versions are fully coupled climate-carbon cycle models that simulate the global terrestrial and oceanic carbon cycles and include dynamic vegetation. Both models well simulate the concentration and temporal evolution of atmospheric CO2 during the 20th century with anthropogenic CO2 emissions prescribed. Simulations using these two versions of the BCC_CSM model have been contributed to the Coupled Model Intercomparison Project phase five (CMIP5) in support of the Intergovernmental Panel on Climate Change (IPCC) Fifth Assessment Report (AR5). These simulations are available for use by both national and international communities for investigating global climate change and for future climate projections. Simulations of the 20th century climate using BCC_CSM1.1 and BCC_CSM1.1(m) are presented and validated, with particular focus on the spatial pattern and seasonal evolution of precipitation and surface air temperature on global and continental scales. Simulations of climate during the last millennium and projections of climate change during the next century are also presented and discussed. Both BCC_CSM1.1 and BCC_CSM1.1(m) perform well when compared with other CMIP5 models. Preliminary analyses indicate that the higher resolution in BCC_CSM1.1(m) improves the simulation of mean climate relative to BCC_CSM1.1, particularly on regional scales.

  2. Microstructural studies of hydrogen and deuterium in bcc refractory metals

    International Nuclear Information System (INIS)

    Over the past four years this research has been principally concerned with uncovering the microstructural atomic arrangements in alloys of hydrogen and deuterium with bcc refractory metals. Because these are interstitial phases in which the host metal lattice is substantially deformed by the incorporation of the H(D) atoms, there are pronounced x-ray scattering effects. X-ray diffraction has, therefore, been the main structural tool. A main objective of the project has been to determine the degree to which phase relations and solid solution properties in metal-hydride alloys depend upon the hydrogen-hydrogen interaction via the displacement field of the metal atoms. This has often included the elucidation of subtle thermodynamic properties which are revealed in structural studies

  3. Atomistic modeling of carbon Cottrell atmospheres in bcc iron

    Science.gov (United States)

    Veiga, R. G. A.; Perez, M.; Becquart, C. S.; Domain, C.

    2013-01-01

    Atomistic simulations with an EAM interatomic potential were used to evaluate carbon-dislocation binding energies in bcc iron. These binding energies were then used to calculate the occupation probability of interstitial sites in the vicinity of an edge and a screw dislocation. The saturation concentration due to carbon-carbon interactions was also estimated by atomistic simulations in the dislocation core and taken as an upper limit for carbon concentration in a Cottrell atmosphere. We obtained a maximum concentration of 10 ± 1 at.% C at T = 0 K within a radius of 1 nm from the dislocation lines. The spatial carbon distributions around the line defects revealed that the Cottrell atmosphere associated with an edge dislocation is denser than that around a screw dislocation, in contrast with the predictions of the classical model of Cochardt and colleagues. Moreover, the present Cottrell atmosphere model is in reasonable quantitative accord with the three-dimensional atom probe data available in the literature.

  4. Atomistic simulations for multiscale modeling in bcc metal

    Energy Technology Data Exchange (ETDEWEB)

    Belak, J.; Moriarty, J.A.; Soderlind, P.; Xu, W.; Yang, L.H.; Zhu

    1998-09-25

    Quantum-based atomistic simulations are being used to study fundamental deformation and defect properties relevant to the multiscale modeling of plasticity in bcc metals at both ambient and extreme conditions. Ab initio electronic-structure calculations on the elastic and ideal-strength properties of Ta and Mo help constrain and validate many-body interatomic potentials used to study grain boundaries and dislocations. The predicted C(capital Sigma)5 (310)[100] grain boundary structure for Mo has recently been confirmed in HREM measurements. The core structure, (small gamma) surfaces, Peierls stress, and kink-pair formation energies associated with the motion of a/2(111) screw dislocations in Ta and Mo have also been calculated. Dislocation mobility and dislocation junction formation and breaking are currently under investigation.

  5. Atomistic modeling of carbon Cottrell atmospheres in bcc iron

    International Nuclear Information System (INIS)

    Atomistic simulations with an EAM interatomic potential were used to evaluate carbon-dislocation binding energies in bcc iron. These binding energies were then used to calculate the occupation probability of interstitial sites in the vicinity of an edge and a screw dislocation. The saturation concentration due to carbon-carbon interactions was also estimated by atomistic simulations in the dislocation core and taken as an upper limit for carbon concentration in a Cottrell atmosphere. We obtained a maximum concentration of 10 ± 1 at.% C at T = 0 K within a radius of 1 nm from the dislocation lines. The spatial carbon distributions around the line defects revealed that the Cottrell atmosphere associated with an edge dislocation is denser than that around a screw dislocation, in contrast with the predictions of the classical model of Cochardt and colleagues. Moreover, the present Cottrell atmosphere model is in reasonable quantitative accord with the three-dimensional atom probe data available in the literature.

  6. Calculation of the surface energy of bcc-metals with the empirical electron theory

    International Nuclear Information System (INIS)

    We have used the dangling bond analysis method (DBAM) based on the empirical electron theory (EET) to establish a database of surface energy for low index surfaces of the bcc-metals such as V, Cr, Fe, Nb, Mo, Ta, and W. And a brief introduction of the new surface energy models will be presented in this paper. Under the first-order approximation the calculated results are in agreement with experimental and other theoretical values. And the calculated surface energy shows a strong anisotropy. As we predicted, the surface energy of the close-packed (1 1 0) is the lowest one of all index surfaces. It is also found that the dangling bond electron density and the spatial distribution of covalent bonds have a great influence on surface energy of various index surfaces. The new calculation method for the research of surface energy provides a good basis for models of surface science phenomena, and the model may be extended to the surface energy estimation of more metals, alloys, ceramics, and so on, since abundant information about the valence electronic structure (VES) can be generated from EET.

  7. A new mechanism of loop formation and transformation in bcc iron without dislocation reaction

    Science.gov (United States)

    Chen, J.; Gao, N.; Jung, P.; Sauvage, T.

    2013-10-01

    Structure and kinetics of dislocation loops in α-Fe is an active field in material science, due to their implications on fundamental understanding as well as application of structural materials in irradiation environments. Recent computer simulations provoke new conceptions, which call for experimental verification. The present investigation reports transmission electron microscopy of small interstitial dislocation loops (2.5-10 nm diameters) in bcc iron, irradiated with 25 MeV α-particles at 573 K up to 0.13 dpa. The observed and ½ loops have habit planes of (1 0 0), and (1 1 0), (1 1 1) and (2 1 1), respectively. Furthermore it is observed that loops also contain ½{2 1 1} and {1 0 0} components which are considered as intermediate stages of transformation of ½ loops to . Based on these observations, a new mechanism of loop formation and transformation by self-interstitial atoms aggregation is proposed, with concurrent molecular dynamic simulations supporting the kinetic feasibility of the proposed process.

  8. Role of Fe substitution and quenching rate on the formation of various quasicrystalline and related phases

    Indian Academy of Sciences (India)

    Varsha Khare; R S Tiwari; O N Srivastava

    2001-06-01

    We have investigated Fe substituted versions of the quasicrystalline (qc) alloy corresponding to Al65Cu20(Cr, Fe)15 with special reference to the possible occurrence of various quasicrystalline and related phases. Based on the explorations of various compositions it has been found that alloy compositions Al65Cu20Cr12Fe3 and Al65Cu20Cr9Fe6 exhibit interesting structural phases and features at different quenching rates. At higher quenching rates (wheel speed ∼ 25 m/sec) all the alloys exhibit icosahedral phase. For Al65Cu20Cr12Fe3 alloy, however, both the icosahedral and even the decagonal phases get formed at higher quenching rates. At higher quenching rate, alloy having Fe 3 at% exhibits two bcc phases, bccI ( = 8.9 Å) and bccII ( = 15.45 Å). The orientation relationships between icosahedral and crystalline phases are: Mirror plane ∥[001]bcc I and [351]bcc II, 5-fold ∥ [113]bcc II and 3-fold ∥ [110]bcc II. At lower quenching rate, the alloy having Fe 6 at% exhibits orthorhombic phase ( = 23.6 Å, = 12.4 Å, = 20.1 Å). Some prominent orientation relationships of the orthorhombic phase with decagonal phase have also been reported. At lower quenching rate (∼ 10 m/sec), the alloy (Al65Cu22Cr9Fe6) shows the presence of diffuse scattering of intensities along quasiperiodic direction of the decagonal phase. For making the occurrence of the sheets of intensities intelligible, a model based on the rotation and shift of icosahedra has been put forward.

  9. COMPARISON OF FE AND AL ELECTRODES IN THE TREATMENT OF BLUE CA DYE EFFLUENT USING ELECTRO COAGULATION PROCESS.

    OpenAIRE

    VINODHA S; DIEGO CARMEREGO; JEGATHAMBAL P

    2012-01-01

    In this work a comparison between Fe and Al electrodes, for electrocoagulation process was conducted with Blue CA dye. As there is no standard method to measure the colour intensity, a UV-Vis spectrophotometer was used to quantify the absorbance initially before the treatment and after the treatment of the dye solution.Removal efficiencies on the Blue CA were obtained by measuring absorbance of a sample at 588 nm. The percentage of Colour Removal Efficiency (CRE (%)) reached in a maximum of 9...

  10. Screw dislocation mobility in BCC metals: the role of the compact core on double-kink nucleation

    International Nuclear Information System (INIS)

    In this work, we examine the kink-nucleation process in BCC screw dislocations using atomistic simulation and transition pathway analysis, with a particular focus on the compact core structure. We observe the existence of a threshold stress, which results in an abrupt change in the minimum energy path of the kink-nucleation process, and hence, a discontinuity in the activation energy versus stress for the process. The magnitude of the discontinuity is found to be related to the degree of metastability of an intermediate split-core structure. This feature appears to be a direct consequence of the so-called 'camel-hump' nature of the Peierls potential, which manifests itself in the existence of a metastable, intermediate split-core structure. The effect is observed in a number of empirical EAM potentials, including Fe, Ta, V, Nb and Mo, suggesting a generality to the observations

  11. Energetic stability of solute–carbon–vacancy complexes in bcc iron

    Energy Technology Data Exchange (ETDEWEB)

    Bakaev, Alexander, E-mail: alexander.bakaev@ugent.be [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol B2400 (Belgium); Department of Experimental Nuclear Physics K-89, Institute of Physics, Nanotechnology and Telecommunications, St. Petersburg State Polytechnical University, 29 Polytekhnicheskaya str., 195251 St. Petersburg (Russian Federation); Center for Molecular Modeling, Department of Physics and Astronomy, Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium); Terentyev, Dmitry [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol B2400 (Belgium); Zhurkin, Evgeny E. [Department of Experimental Nuclear Physics K-89, Institute of Physics, Nanotechnology and Telecommunications, St. Petersburg State Polytechnical University, 29 Polytekhnicheskaya str., 195251 St. Petersburg (Russian Federation); Van Neck, Dimitri [Center for Molecular Modeling, Department of Physics and Astronomy, Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium)

    2015-06-01

    The strong binding between a vacancy and carbon in bcc iron plays an important role in the evolution of radiation-induced microstructure. Our previous ab initio study points to the fact that the vacancy–carbon (V–C) pair can serve as a nucleus for the solute-rich clusters. Here, we continue the ab initio study by considering the interaction of mixed solute clusters (Mn, Ni and Si) with the V–C pair, and the interaction of typical alloying elements of Fe-based steels (i.e., Mn, Ni, Cu, Si, Cr and P) with di-carbon–vacancy pair (V–C{sub 2}). We have identified the sequence of growth of Ni, Si and Mn solute-rich clusters nucleating on the V–C pair. The mixed-solute–V–C configurations are found to be less stable clusters than pure-solute–V–C clusters with the energy difference up to 0.22 eV per four atoms. The V–C{sub 2} pair is found to be as strong nucleation site for the solute-rich clusters as the V–C pair. Only Si solute atom stands out from the trend showing a weaker affinity to the V–C{sub 2} complex by 0.09 eV compared to the attraction to the V–C pair. The overall results point to the importance of taking into account the existence of both V–C and V–C{sub 2} complexes in studying the formation of solute-rich clusters in Fe-based steels for nuclear applications.

  12. Comparison of Tunneling in Fe-based Superconductors with Multi-band MgB2

    Science.gov (United States)

    Zasadzinski, John; Iavarone, Maria

    MgB2 is an s-wave, phonon coupled, multiband superconductor that exhibits novel tunneling spectra including a subtle dip feature due to quasiparticle transfer between bands. Since this feature mimics the above-gap spectral dip feature observed in Fe-based superconductors, typically attributed to a strong coupling boson, it is worthwhile to consider whether quasiparticle transfer is relevant. We first show that the dip in MgB2 appears in the π-band, DOS (Δ = 2.4 meV) and is due to quasiparticle transfer to the σ-band with Δ = 7.2 meV. Reviewing the spectral dip in Fe-based superconductors, including new data on FeSe crystals, there are inconsistencies with quasiparticle transfer as the origin. The conclusion is that the spectral dip is more likely due to a boson, the resonance spin excitation, as found in cuprate superconductors.

  13. Coherent interfacial bonding on the FeAs tetrahedron in Fe/Ba(Fe(1-x)Co(x))2As2 bilayers

    OpenAIRE

    Thersleff, Thomas; Iida, Kazumasa; Haindl, Silvia; Kidszun, Martin; Pohl, Darius; Hartmann, Andreas; Kurth, Fritz; Haenisch, Jens; Huehne, Ruben; Rellinghaus, Bernd; Schultz, Ludwig; Holzapfel, Bernhard

    2010-01-01

    We demonstrate the growth of epitaxial Fe/Ba(Fe(1-x)Co(x))2As2 (Fe/Ba-122) bilayers on MgO(001) and LSAT(001) single crystal substrates using Pulsed Laser Deposition (PLD). By exploiting the metallic nature of the FeAs tetrahedron in the Ba-122 crystal structure, we achieve a coherent interfacial bond between bcc iron and Co-doped Ba-122. Tc values for both bilayers were close to that of the PLD target. Direct observation of interfacial bonding between Fe and the Ba-122 FeAs sublattice by ato...

  14. Comparisons of particles thermal behavior between Fe-base alloy and boron carbide during plasma transferred-arc powder surfacing

    Institute of Scientific and Technical Information of China (English)

    王惜宝

    2003-01-01

    Comparisons of particle's thermal behavior between Fe-base alloy and boron carbide in plasma transferred-arc (PTA) space was made based on theoretical evaluation results in this article. It was found that most of the Fe base particles would be fully melted while they transporting through the central plasma field with 200 A surfacing currents. And the particles with a diameter less than 0.5×10-4 m might be fully evaporated. However, for the boron carbide (B4C) particles, only the one with a diameter less than 0.5×10-4 m could be melted in the same PTA space. Most of B4C particles are only preheated at its solid state when they were fed through the central field of PTA plasma when the surfacing current is equal to or less than 200 A. When the arc current was smaller than100 A, only the particles smaller than 0.5×10-4 m could be melted in the PTA space for the Fe-base alloy. Almost none of the discussed B4C particles could be melted in the 100 A PTA space.

  15. Comparison of wear behavior of ABS and Nylon6-Fe powder composite parts prepared with fused deposition modelling

    Institute of Scientific and Technical Information of China (English)

    Harish Kumar Garg; Rupinder Singh

    2015-01-01

    Fused deposition modeling(FDM) is one of the latest rapid prototyping techniques in which parts can be manufactured at a fast pace and are manufactured with a high accuracy. This research work is carried out to study the friction and wear behavior of parts made of newly developed Nylon6−Fe composite material by FDM. This work also involves the comparison of the friction and wear characteristics of the Nylon6−Fe composite with the existing acrylonitrile butadiene styrene (ABS) filament of the FDM machine. This Is carried out on the pin on disk setup by varying the load (5, 10, 15 and 20 N) and speed (200 and 300 r/min). It is concluded that the newly developed composite is highly wear resistant and can be used in industrial applications where wear resistance is of paramount importance. Morphology of the surface in contact with the Nylon6−Fe composite and ABS is also carried out.

  16. Local structures of mechanically alloyed Fe100—xCux solid soulutions studied by X—ray absorption fine structure

    Institute of Scientific and Technical Information of China (English)

    WenshengYan; YuzhiLi; 等

    2001-01-01

    The local structures of the immiscible Fe100-xCux alloys(x=0,10,20,40,60,80and100)produced by mechanical alloying have been investigated by XAFS.For the Fe100-xCux(x≥40) solid solutions,the local structures around Fe atoms change from bcc structure to fcc one and the Cu atoms maintain the original coordination geometry after milling for 160 hours.On the contrary,the local structures around Cu atoms in both of Fe80Cu20 and Fe90 Cu10 alloys appear a transition from fcc to bcc structure.We found that the Debye-waller factor σof fcc Fe-Cu phase is larger than that of bcc F-Cu phase,and the σ(0.099A°)around Fe atoms is larger than that (0.089A°) of Cu in the Fe100-xCux(x≥40)solid solutions,This suggests that the mechanically alloyed Fe100-xCux supersaturated solid solution is not a homogeneous alloy,and consists of Fe-rich and Cu-rich regions for various compositions.A possible mechanism for bcc-to-fcc and fcc-to-bcc changes in Fe100-xCux solid solutions is discussed in relation to the interdiffusion and transition induced by the ball milling.

  17. Study of the theoretical tensile strength of Fe by a first-principles computational tensile test

    Institute of Scientific and Technical Information of China (English)

    Liu Yue-Lin; Zhang Ying; Hong Rong-Jie; Lu Guang-Hong

    2009-01-01

    This paper employs a first-principles total-energy method to investigate the theoretical tensile strengths of bcc and fcc Fe systemically. It indicates that the theoretical tensile strengths are shown to be 12.4, 32.7, 27.5 Gpa for bcc Fe, and 48.1, 34.6, 51.2 Gpa for fcc Fe in the [001], [110] and [111] directions, respectively. For bec Fe, the [001] direction is shown to be the weakest direction due to the occurrence of a phase transition from ferromagnetic bcc Fe to high spin ferromagnetic fcc Fe. For fcc Fe, the [110] direction is the weakest direction duc to the formation of an instable saddle-point 'bct structure' in the tensile process. Furthermore, it demonstrates that a magnetic instability will occur under a tensile strain of 14%, characterized by the transition of ferromagnetic bcc Fe to paramagnetic fcc Fe. The results provide a good reference to understand the intrinsic mechanical properties of Fe as a potential structural material in the nuclear fusion Tokamak.

  18. Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics

    Science.gov (United States)

    Alling, B.; Körmann, F.; Grabowski, B.; Glensk, A.; Abrikosov, I. A.; Neugebauer, J.

    2016-06-01

    We study the impact of lattice vibrations on magnetic and electronic properties of paramagnetic bcc and fcc iron at finite temperature, employing the disordered local moments molecular dynamics (DLM-MD) method. Vibrations strongly affect the distribution of local magnetic moments at finite temperature, which in turn correlates with the local atomic volumes. Without the explicit consideration of atomic vibrations, the mean local magnetic moment and mean field derived magnetic entropy of paramagnetic bcc Fe are larger compared to paramagnetic fcc Fe, which would indicate that the magnetic contribution stabilizes the bcc phase at high temperatures. In the present study we show that this assumption is not valid when the coupling between vibrations and magnetism is taken into account. At the γ -δ transition temperature (1662 K), the lattice distortions cause very similar magnetic moments of both bcc and fcc structures and hence magnetic entropy contributions. This finding can be traced back to the electronic densities of states, which also become increasingly similar between bcc and fcc Fe with increasing temperature. Given the sensitive interplay of the different physical excitation mechanisms, our results illustrate the need for an explicit consideration of vibrational disorder and its impact on electronic and magnetic properties to understand paramagnetic Fe. Furthermore, they suggest that at the γ -δ transition temperature electronic and magnetic contributions to the Gibbs free energy are extremely similar in bcc and fcc Fe.

  19. Comparison of reduction behavior of Fe2O3,ZnO and ZnFe2O4 by TPR technique

    Institute of Scientific and Technical Information of China (English)

    Meisheng Liang; Wenkai Kang; Keehang Xie

    2009-01-01

    Advanced integrated gasification combined cycle (IGCC) power generation systems require the development of high-temperature,regenerable,desulfurization sorbents capable of removing hydrogen sulfide from coal gasifier gas to very low levels.As a sort of effective desufurizer,such as Fe2O3,ZnO and ZnFe2O4,it will endure strong reducing atmosphere in desulfurization process.The reduced degree of desufurizer can have an effect on its desulfurization reactivity.In this paper,Fe2O3,ZnO and ZnFe2O4 were synthesized by precipitation or co-precipitation at constant pH.After aging,washing and drying,the solids were calcined at 800℃.The reduction behaviors of sample were characterized by temperature-programmed reduction (TPR).It is found that there are two reduction peaks for Fe203 in TPR,and whereas no reduction peaks for ZnO are found.The reduction process of ZnFe2O4 prepared by co-precipitation is different from that of Fe2O3.ZnFe2O4 is easier to be reduced than Fe2O3.The activation energy of reduction process for Fe2O3 and ZnFe2O4 is obtained at different reduction periods.

  20. Fractal-like behaviour of the BCC/FCC phase separation in the iron-gold alloys.

    Science.gov (United States)

    Błachowski, A; Ruebenbauer, K; Rakowska, A; Kac, S

    2010-03-01

    Iron-gold alloys with compositions Fe(70)Au(30) and Fe(50)Au(50) were prepared by arc melting. The alloys were investigated by means of the high-resolution scanning electron microscopy (SEM-FEG) in the as-cast state and upon annealing in two steps, i.e. at 250 degrees C for 24 h and subsequently at 500 degrees C for 48 h. The alloys were composed of two phases, i.e. a BCC phase rich in iron and a FCC phase rich in gold. The single-phase regions have equivalent diameter of about 50 nm. SEM images show self-similar structure for the spatial distribution of the above phases on scales ranging from about 1 mm till about 100 nm. The roughness of the images has been used to estimate a fractal dimension of the phase mixture. For larger scales of the as-cast samples one finds fractal dimension of about 1.7 for Fe(70)Au(30) composition, i.e. very close to the dimension of typical diffusion limited aggregation (DLA) fractals. For annealed samples, dimension 1.1 was found. PMID:20500404

  1. Isothermal compression of bcc transition metals to 100 kbar

    International Nuclear Information System (INIS)

    Pressure-volume relationships for the bcc transition metals in the groups VB (V, Nb, and Ta) and VIB (Cr, Mo, and W) were determined under hydrostatic pressure to 100 kbar at room temperature by means of x-ray diffraction, employing diamond-anvil pressure cell and the ruby (R1 line) fluorescence calibration technique. Using the measured ultrasonic K'0 values, where K0 is the bulk modulus at ambient pressure, for five metals and the deduced shock-wave K'0 value for Cr, the values of K0 for V, Nb, Ta, Mo, W, and Cr are calculated to be 1.54, 1.71, 1.94, 2.67, 3.07, and 1.93 Mbar, respectively, by least-squares fit of the experimental P-V data to the Birch-Murnaghan equation. The K0 values thus determined are in good agreement with the ultrasonic and shock-wave values for V, Nb, Ta, Mo, and W. For Cr, the K0 value (1.93 Mbar) is in agreement with the shock-wave value (1.92 Mbar) but not with the ultrasonic value (1.65 Mbar). This discrepancy can be explained in view of the paramagnetic→antiferromagnetic transition in Cr in the temperature proximity of the ultrasonic measurements (Neel temperature T/sub N/approx.311 0K at 1 bar) and by the negative pressure dependence of T/sub N/

  2. Behaviour of bcc technical superconductors under dynamic mechanical stress

    International Nuclear Information System (INIS)

    The behavior of bcc technical superconductors NbTi, NbZr and Nb under dynamic mechanical stress was investigated using two measuring techniques. In shot-sample training experiments the load was measured at which, in wire samples with a transport current applied, normal transitions occured in succesive straining cycles. Complementary, the acoustic emission from superconductors was monitored during strain at 4.2 K. A mechanism based on the formation of a stress induced shear transformation was proposed to account for the training behavior. This partially reversible shearing of the lattice is not sufficient to furnish the required energy for transition in the normal state but it may be detected by means of acoustic emission. On the other hand, a time correlation between acoustic emission and normal transition was found although training behavior and emission responded differently to the same metallurgical treatment. The experiments strongly indicate that the mechanism directly responsible for local energy release is microyielding, induced by the shear transformation. The stress relaxation which accompanies this transformation results in an increased load on the rest of the sample cross-section. Consequently microyielding caused by the transformation could occur in that region of the sample without being detected on the stress-strain curve. This would result in a sufficient release of energy to increase the sample temperature above its critical value. (orig./HP)

  3. Zn-10.2% Fe coating over carbon steel atmospheric corrosion resistance. Comparison with zinc coating

    International Nuclear Information System (INIS)

    Zn-10.2% Fe galvanized coating versus hot galvanized coating over carbon steel corrosion performance has been studied. Different periods of atmospheric exposures in various Valencia Community sites, and salt spray accelerated test have been done. Carbon steel test samples have been used simultaneously in order to classify exposure atmosphere corrosivity, and environmental exposure atmosphere characteristics have been analyzed. Corrosion Velocity versus environmental parameters has been obtained. (Author) 17 refs

  4. The application of photoelectron spectroscopy in the study of corrosion and oxidation mechanisms of alloys: Inconel 182, Fe/Cu(100 and U-Zr-Nb

    International Nuclear Information System (INIS)

    In. this work a study of the oxidation/corrosion process of three systems of metallic materials by Photoemission Spectroscopy is presented. In the first system, it was investigated the corrosion of Ineonel 182 at simulated Pressurized Water Reactor (PWR) environment. Samples with and without surface chemical treatment were exposed to the simulated environment for until 18 weeks. The oxide layer formed on the surfaces of the samples at different conditions was characterized by Scanning Electron Microscopy and XPS coupled with argon ion sputtering. The comparison between the oxide films grown on the samples showed that the oxide layer formed on the chemically treated sample is thinner and relatively Cr-rich. In second system it was studied the initial oxidation at room temperature of epitaxial films of Fe evapored on Cu (100). The films were deposited with two different thicknesses in order to get tbe fcc Fe (100) and bcc Fe (110) surfaces. The results, obtained by photoemission spectroscopy at the TEMPO beamline of the Synchrotron Soleil, showed the formation of distinct oxides films. The surfaces also presented different kinetics of oxidation and the (110) Fe-bcc showed highest reactivity. The analysis of the data indicated the Fe1-xO formation on fcc Fe (100) and suggested the Fe1-xO and FC304 formation on (110) Fe-bcc surface. In the last system, it was investigated the initial oxidation of U-Zr-Nb alloys at room temperature. For this experiment, the alloys were exposed to oxygen in ultra high vacuum. The analysis of the U 4f peak showed the fast formation of U)2 on the surfaces and similar kinetics of oxidation between the U and the U-Zr-Nb alloy. The alloying elements showed slower oxidation. The Zr 3d peak suggested the zr02 formation while the Nb 3d peak showed a remarkable enlargement that became necessary a deconvolution which indicated the formation ofNhO, Nb02 and N205. (author)

  5. Cesium under pressure: First-principles calculation of the bcc-to-fcc phase transition

    Science.gov (United States)

    Carlesi, S.; Franchini, A.; Bortolani, V.; Martinelli, S.

    1999-05-01

    In this paper we present the ab initio calculation of the structural properties of cesium under pressure. The calculation of the total energy is done in the local-density approximation of density-functional theory, using a nonlocal pseudopotential including the nonlinear core corrections proposed by Louie et al. The calculation of the pressure-volume diagram for both bcc and fcc structures allows us to prove that the transition from bcc to fcc structure is a first-order transition.

  6. Effects of Zn additions to highly magnetoelastic FeGa alloys

    Energy Technology Data Exchange (ETDEWEB)

    Lograsso, Thomas A., E-mail: lograsso@ameslab.gov [Division of Materials Sciences and Engineering, Ames Laboratory, Ames, Iowa 50011 (United States); Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011 (United States); Jones, Nicholas J.; Wun-Fogle, Marilyn; Restorff, James B. [Metallurgy and Fasteners Branch, Naval Surface Warfare Center, Carderock Division, Maryland 20817 (United States); Schlagel, Deborah L. [Division of Materials Sciences and Engineering, Ames Laboratory, Ames, Iowa 50011 (United States); Petculescu, Gabriela [University of Louisiana at Lafayette, Louisiana 70504 (United States); Clark, Arthur E. [Clark Associates, Adelphi, Maryland 20783 (United States); Hathaway, Kristl B. [Spectrum Technology Group, Inc., Gaithersburg, Maryland 20877 (United States)

    2015-05-07

    Fe{sub 1−x}M{sub x} (M = Ga, Ge, Si, Al, Mo and x ∼ 0.18) alloys offer an extraordinary combination of magnetoelasticity and mechanical properties. They are rare-earth-free, can be processed using conventional deformation techniques, have high magnetic permeability, low hysteresis, and low magnetic saturation fields, making them attractive for device applications such as actuators and energy harvesters. Starting with Fe-Ga as a reference and using a rigid-band-filling argument, Zhang et al. predicted that lowering the Fermi level by reducing the total number of electrons could enhance magnetoelasticity. To provide a direct experimental validation for Zhang's hypothesis, elemental additions with lower-than-Ga valence are needed. Of the possible candidates, only Be and Zn have sufficient solubility. Single crystals of bcc Fe-Ga-Zn have been grown with up to 4.6 at. % Zn in a Bridgman furnace under elevated pressure (15 bars) in order to overcome the high vapor pressure of Zn and obtain homogeneous crystals. Single-crystal measurements of magnetostriction and elastic constants allow for the direct comparison of the magnetoelastic coupling constants of Fe-Ga-Zn with those of other magnetoelastic alloys in its class. The partial substitution of Ga with Zn yields values for the magnetoelastic coupling factor, −b{sub 1}, comparable to those of the binary Fe-Ga alloy.

  7. Comparison of LaFeO3, La0.8Sr0.2FeO3, and La0.8Sr0.2Fe0.9Co0.1O3 perovskite oxides as oxygen carrier for partial oxidation of methane

    Institute of Scientific and Technical Information of China (English)

    Xiaoping Dai; Changchun Yu; Qiong Wu

    2008-01-01

    Comparison of LaFeO3, La0.8Sr0.2FeO3, and La0.8Sr0.2Fe0.9Co0.1O3 perovskite oxides as oxygen cartier for partial oxidation of methane in the absence of gaseous oxygen was investigated by continuous flow reaction and sequential redox reaction. Methane was oxidized to syngas with high selectivity by oxygen species of perovskite oxides in the absence of gaseous oxygen. The sequential redox reaction revealed that the structural stability and continuous oxygen supply in redox re-action decreased over La0.8Sr0.2Fe0.9Co0.1O3 oxide, while LaFeO3 and Lao.sSro.2FeO3 exhibited excellent structural stability and continuous oxygen supply.

  8. Defect energetics in Fe-Cr alloys from empirical interatomic potentials

    International Nuclear Information System (INIS)

    Fe-Cr based alloys are considered as candidate structural materials in the design of next generation reactors. A good knowledge of the behavior under irradiation of these compounds is needed in order to have the best possible safety and longer lifetime in future nuclear plants. Density functional theory (DFT) calculations are only available for a few hundreds of atoms and in order to increase time and length scales it is necessary to have appropriate tools to continue the study in larger systems. In this work we perform a comparative study between two empirical interatomic potentials specially developed to study Fe-Cr alloys. The dependence of the calculated formation energy for vacancy, self- and mixed interstitials is investigated for both potentials in pure bcc Fe and pure bcc Cr. These results are compared to DFT values in the literature. Some small Cr clusters in substitutional positions have also been studied in bcc Fe.

  9. Defect energetics in Fe-Cr alloys from empirical interatomic potentials

    Energy Technology Data Exchange (ETDEWEB)

    Sampedro, Jesus M. [Instituto de Fusion Nuclear, Universidad Politecnica de Madrid, c/Jose Gutierrez Abascal, 2, 28006 Madrid (Spain); Rio, Emma del, E-mail: emma.delrio@upm.es [Instituto de Fusion Nuclear, Universidad Politecnica de Madrid, c/Jose Gutierrez Abascal, 2, 28006 Madrid (Spain); Caturla, Maria J., E-mail: MJ.Caturla@ua.es [Departamento de Fisica Aplicada, Facultad de Ciencias, Fase II, Universidad de Alicante, Alicante E-03690 (Spain); Victoria, Max; Manuel Perlado, J. [Instituto de Fusion Nuclear, Universidad Politecnica de Madrid, c/Jose Gutierrez Abascal, 2, 28006 Madrid (Spain)

    2011-10-01

    Fe-Cr based alloys are considered as candidate structural materials in the design of next generation reactors. A good knowledge of the behavior under irradiation of these compounds is needed in order to have the best possible safety and longer lifetime in future nuclear plants. Density functional theory (DFT) calculations are only available for a few hundreds of atoms and in order to increase time and length scales it is necessary to have appropriate tools to continue the study in larger systems. In this work we perform a comparative study between two empirical interatomic potentials specially developed to study Fe-Cr alloys. The dependence of the calculated formation energy for vacancy, self- and mixed interstitials is investigated for both potentials in pure bcc Fe and pure bcc Cr. These results are compared to DFT values in the literature. Some small Cr clusters in substitutional positions have also been studied in bcc Fe.

  10. Noncollinear magnetism of Mn nanowires on Fe(1 1 0)

    Science.gov (United States)

    Igarashi, R. N.; Miranda, I. P.; Eleno, L. T. F.; Klautau, A. B.; Petrilli, H. M.

    2016-08-01

    Magnetic properties of Mn linear nanochains on a bcc Fe(1 1 0) surface have been studied using the first-principles real space-linear muffin-tin orbital atomic sphere approximation (RS-LMTO-ASA) method. We have considered up to nine Mn atoms deposited on bcc Fe(1 1 0). Our ab initio calculations reveal the competition between the antiferromagnetic Mn-Mn and Mn-Fe couplings, presenting a behavior which is very different from Mn nanowires on Fe(0 0 1), as shown in a previous publication. Due to this competition and non-negligible Dzyaloshinskii-Moriya interaction, noncollinear magnetic structures are stabilized as ground states for the Mn nanochains on Fe(1 1 0).

  11. Noncollinear magnetism of Mn nanowires on Fe(1 1 0).

    Science.gov (United States)

    Igarashi, R N; Miranda, I P; Eleno, L T F; Klautau, A B; Petrilli, H M

    2016-08-17

    Magnetic properties of Mn linear nanochains on a bcc Fe(1 1 0) surface have been studied using the first-principles real space-linear muffin-tin orbital atomic sphere approximation (RS-LMTO-ASA) method. We have considered up to nine Mn atoms deposited on bcc Fe(1 1 0). Our ab initio calculations reveal the competition between the antiferromagnetic Mn-Mn and Mn-Fe couplings, presenting a behavior which is very different from Mn nanowires on Fe(0 0 1), as shown in a previous publication. Due to this competition and non-negligible Dzyaloshinskii-Moriya interaction, noncollinear magnetic structures are stabilized as ground states for the Mn nanochains on Fe(1 1 0). PMID:27346457

  12. Comparison of subset-based local and FE-based global digital image correlation: Theoretical error analysis and validation

    KAUST Repository

    Pan, B.

    2016-03-22

    Subset-based local and finite-element-based (FE-based) global digital image correlation (DIC) approaches are the two primary image matching algorithms widely used for full-field displacement mapping. Very recently, the performances of these different DIC approaches have been experimentally investigated using numerical and real-world experimental tests. The results have shown that in typical cases, where the subset (element) size is no less than a few pixels and the local deformation within a subset (element) can be well approximated by the adopted shape functions, the subset-based local DIC outperforms FE-based global DIC approaches because the former provides slightly smaller root-mean-square errors and offers much higher computation efficiency. Here we investigate the theoretical origin and lay a solid theoretical basis for the previous comparison. We assume that systematic errors due to imperfect intensity interpolation and undermatched shape functions are negligibly small, and perform a theoretical analysis of the random errors or standard deviation (SD) errors in the displacements measured by two local DIC approaches (i.e., a subset-based local DIC and an element-based local DIC) and two FE-based global DIC approaches (i.e., Q4-DIC and Q8-DIC). The equations that govern the random errors in the displacements measured by these local and global DIC approaches are theoretically derived. The correctness of the theoretically predicted SD errors is validated through numerical translation tests under various noise levels. We demonstrate that the SD errors induced by the Q4-element-based local DIC, the global Q4-DIC and the global Q8-DIC are 4, 1.8-2.2 and 1.2-1.6 times greater, respectively, than that associated with the subset-based local DIC, which is consistent with our conclusions from previous work. © 2016 Elsevier Ltd. All rights reserved.

  13. Comparison of subset-based local and FE-based global digital image correlation: Theoretical error analysis and validation

    Science.gov (United States)

    Pan, B.; Wang, B.; Lubineau, G.

    2016-07-01

    Subset-based local and finite-element-based (FE-based) global digital image correlation (DIC) approaches are the two primary image matching algorithms widely used for full-field displacement mapping. Very recently, the performances of these different DIC approaches have been experimentally investigated using numerical and real-world experimental tests. The results have shown that in typical cases, where the subset (element) size is no less than a few pixels and the local deformation within a subset (element) can be well approximated by the adopted shape functions, the subset-based local DIC outperforms FE-based global DIC approaches because the former provides slightly smaller root-mean-square errors and offers much higher computation efficiency. Here we investigate the theoretical origin and lay a solid theoretical basis for the previous comparison. We assume that systematic errors due to imperfect intensity interpolation and undermatched shape functions are negligibly small, and perform a theoretical analysis of the random errors or standard deviation (SD) errors in the displacements measured by two local DIC approaches (i.e., a subset-based local DIC and an element-based local DIC) and two FE-based global DIC approaches (i.e., Q4-DIC and Q8-DIC). The equations that govern the random errors in the displacements measured by these local and global DIC approaches are theoretically derived. The correctness of the theoretically predicted SD errors is validated through numerical translation tests under various noise levels. We demonstrate that the SD errors induced by the Q4-element-based local DIC, the global Q4-DIC and the global Q8-DIC are 4, 1.8-2.2 and 1.2-1.6 times greater, respectively, than that associated with the subset-based local DIC, which is consistent with our conclusions from previous work.

  14. FE-analysis and comparison with the experimental results of the reinforced LCT-coil

    International Nuclear Information System (INIS)

    The reinforced LCT-coil was loaded up to a current of I=19.6 kA corresponding to a magnetic field of 11 Tesla. The experiment was to demonstrate that large superconducting NbTi coils are capable for reliable operation at levels up to 11 Tesla. All the measured values like strains and displacements are in very good agreement with the FE-analysis. The prediction of the maximum stresses at the coil case and at the winding could be confirmed. (orig.)

  15. COMPARISON OF FE AND AL ELECTRODES IN THE TREATMENT OF BLUE CA DYE EFFLUENT USING ELECTRO COAGULATION PROCESS.

    Directory of Open Access Journals (Sweden)

    VINODHA S

    2012-05-01

    Full Text Available In this work a comparison between Fe and Al electrodes, for electrocoagulation process was conducted with Blue CA dye. As there is no standard method to measure the colour intensity, a UV-Vis spectrophotometer was used to quantify the absorbance initially before the treatment and after the treatment of the dye solution.Removal efficiencies on the Blue CA were obtained by measuring absorbance of a sample at 588 nm. The percentage of Colour Removal Efficiency (CRE (% reached in a maximum of 92.45% for iron and 40.35% for aluminium. Removal was found highly dependent upon important parameters such as NaCl concentration, current density, time of treatment and initial pH. The obtained results showed that the colour removal optimal conditions are the following: initial pH of about 7.5, current density of 120 mA, 40 minutes of -electrolysis time, and 3% of concentration of NaCl, for 0.04% of dye with Fe. With iron electrode the CRE was high, about 93% for the optimized set, and for aluminium electrode the CRE was low about 40% for the same conditions that of iron electrode

  16. Fine structure at the diffusion welded interface of Fe3Al/Q235 dissimilar materials

    Indian Academy of Sciences (India)

    Wang Juan; Li Yajiang; Wu Huiqiang

    2001-12-01

    The interface of Fe3Al/Q235 dissimilar materials joint, which was made by vacuum diffusion welding, combines excellently. There are Fe3Al, FeAl phases and -Fe (Al) solid solution at the interface of Fe3Al/Q235. Aluminum content decreases from 28% to 1.5% and corresponding phase changes from Fe3Al with DO3 type body centred cubic (bcc) structure to -Fe (Al) solid solution with B2 type bcc structure. All phases are present in sub-grain structure level and there is no obvious brittle phases or micro-defects such as pores and cracks at the interface of Fe3Al/Q235 diffusion joint.

  17. Rates of proton transfer to Fe-S-based clusters: comparison of clusters containing {MFe(mu(2)-S)(2)}n+ and {MFe(3)(mu(3)-S)(4)}n+ (M = Fe, Mo, or W) cores.

    Science.gov (United States)

    Bates, Katie; Garrett, Brendan; Henderson, Richard A

    2007-12-24

    The rates of proton transfer from [pyrH]+ (pyr = pyrrolidine) to the binuclear complexes [Fe2S2Cl4]2- and [S2MS2FeCl2]2- (M = Mo or W) are reported. The reactions were studied using stopped-flow spectrophotometry, and the rate constants for proton transfer were determined from analysis of the kinetics of the substitution reactions of these clusters with the nucleophiles Br- or PhS- in the presence of [pyrH]+. In general, Br- is a poor nucleophile for these clusters, and proton transfer occurs before Br- binds, allowing direct measure of the rate of proton transfer from [pyrH]+ to the cluster. In contrast, PhS- is a better nucleophile, and a pathway in which PhS- binds preferentially to the cluster prior to proton transfer from [pyrH]+ usually operates. For the reaction of [Fe2S2Cl4]2- with PhS- in the presence of [pyrH]+ both pathways are observed. Comparison of the results presented in this paper with analogous studies reported earlier on cuboidal Fe-S-based clusters allows discussion of the factors which affect the rates of proton transfer in synthetic clusters including the nuclearity of the cluster core, the metal composition, and the nature of the terminal ligands. The possible relevance of these findings to the protonation sites of natural Fe-S-based clusters, including FeMo-cofactor from nitrogenase, are presented.

  18. North-South comparison of the Fe layer in the upper polar atmosphere

    Science.gov (United States)

    Wörl, Raimund; Höffner, Josef; Viehl, Timo P.; Lübken, Franz-Josef

    2016-04-01

    In cooperation with the Australian Antarctic Division mesopause temperatures, iron densities and NLC were measured at Davis, Antarctica (69°S) by the mobile Fe-Doppler-Lidar of the IAP. From 2010 to 2012 more than 2900 hours of observations have been obtained throughout the season. We present quasi-continuous measurements of temperature profiles in the southern hemisphere mesopause region. In a period of 120 days around summer solstice we have performed lidar observations for a total of 736 hours. The mesopause region is unexpected high and cold. Over a two week period around solstice a very strong short term depletion in Fe densities is observed. Surprisingly we found regular tides between 80 and 100 km altitude throughout all months of the year. In 2015 the lidar system was installed at the corresponding co-latitude Andenes, Norway (69°N) at the ALOMAR observatory. More than 1300 hours of observations are already available and are compared with the southern hemisphere observations. The measurements already cover the whole season including the important summer months with the cold summer mesopause. The temperature measurements are in good agreement with rocket borne observations of temperature (falling sphere) which have been obtained about many years at this latitude.

  19. Comparison of metals extractability from Al/Fe-based drinking water treatment residuals.

    Science.gov (United States)

    Wang, Changhui; Bai, Leilei; Pei, Yuansheng; Wendling, Laura A

    2014-12-01

    Recycling of drinking water treatment residuals (WTRs) as environment amendments has attracted substantial interest due to their productive reuse concomitant with waste minimization. In the present study, the extractability of metals within six Al/Fe-hydroxide-comprised WTRs collected throughout China was investigated using fractionation, in vitro digestion and the toxicity characteristic leaching procedure (TCLP). The results suggested that the major components and structure of the WTRs investigated were similar. The WTRs were enriched in Al, Fe, Ca, and Mg, also contained varying quantities of As, Ba, Be, Cd, Co, Cr, Cu, K, Mn, Mo, Na, Ni, Pb, Sr, V, and Zn, but Ag, Hg, Sb, and Se were not detected. Most of the metals within the WTRs were largely non-extractable using the European Community Bureau of Reference (BCR) procedure, but many metals exhibited high bioaccessibility based on in vitro digestion. However, the WTRs could be classified as non-hazardous according to the TCLP assessment method used by the US Environmental Protection Agency (USEPA). Further analysis showed the communication factor, which is calculated as the ratio of total extractable metal by BCR procedure to the total metal, for most metals in the six WTRs, was similar, whereas the factor for Ba, Mn, Sr, and Zn varied substantially. Moreover, metals in the WTRs investigated had different risk assessment code. In summary, recycling of WTRs is subject to regulation based on assessment of risk due to metals prior to practical application. PMID:25023656

  20. Plasticity and Failure in Nanocrystalline BCC Metals via MD Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Rudd, R E

    2010-02-12

    Advances in the ability to generate extremely high pressures in dynamic experiments such as at the National Ignition Facility has motivated the need for special materials optimized for those conditions as well as ways to probe the response of these materials as they are deformed. We need to develop a much deeper understanding of the behavior of materials subjected to high pressure, especially the effect of rate at the extremely high rates encountered in those experiments. Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum at pressures less than 100 GPa to investigate the processes associated with plastic deformation for strains up to 100%. We focus on 3D polycrystalline systems with typical grain sizes of 10-20 nm. We also study a rapidly quenched liquid (amorphous solid) tantalum. We apply a constant volume (isochoric), constant temperature (isothermal) shear deformation over a range of strain rates, and compute the resulting stress-strain curves to large strains for both uniaxial and biaxial compression. We study the rate dependence and identify plastic deformation mechanisms. The identification of the mechanisms is facilitated through a novel technique that computes the local grain orientation, returning it as a quaternion for each atom. This analysis technique is robust and fast, and has been used to compute the orientations on the fly during our parallel MD simulations on supercomputers. We find both dislocation and twinning processes are important, and they interact in the weak strain hardening in these extremely fine-grained microstructures. We also present some results on void growth in nanocrystalline BCC metals under tension.

  1. Compressibility of nanostructured Fe-Cu materials prepared by mechanical milling

    DEFF Research Database (Denmark)

    Jiang, Jianzhong; Olsen, J.S.; Gerward, Leif;

    1999-01-01

    The compressibility of nanostructured Fe-Cu materials prepared by mechanical milling has been investigated by in-situ high-pressure x-ray diffraction using synchrotron radiation. It is found that the bulk modulus of both fcc-Cu and bcc-Fe phases decreases with decreasing grain sizes. The unstable...

  2. Nd2Fe14B/α-Fe和Pr2Fe14B/α-Fe型纳米晶永磁合金工艺与性能的对比研究%Comparison Study of Nd2Fe14B/α-Fe and Pr2Fe14B/α-Fe Nanocrystalline Permanent Magnetic Alloys in Producing Process and Magnetic Properties

    Institute of Scientific and Technical Information of China (English)

    王浩颉; 孙光飞; 陈菊芳; 强文江; 胡国辉; 杨白; 蔺朝晖

    2003-01-01

    对快淬法制备的Nd2Fe14B/α-Fe和Pr2Fe14B/α-Fe型双相纳米晶永磁在快淬条件和晶化过程中的软、硬磁相之间晶粒的形核长大行为作了对比,发现PrFeB系更容易得到较好磁性能.

  3. Grafting of functionalized [Fe(III)(salten)] complexes to Au(111) surfaces via thiolate groups: surface spectroscopic characterization and comparison of different linker designs.

    Science.gov (United States)

    Jacob, Hanne; Kathirvel, Ketheeswari; Petersen, Finn; Strunskus, Thomas; Bannwarth, Alexander; Meyer, Sven; Tuczek, Felix

    2013-07-01

    Functionalization of surfaces with spin crossover complexes is an intensively studied topic. Starting from dinuclear iron(III)-salten complexes [Fe(salten)(pyS)]2(BPh4)2 and [Fe(thiotolylsalten)(NCS)]2 with disulfide-containing bridging ligands, corresponding mononuclear complexes [Fe(salten)(pyS)](+) and [Fe(thiotolylsalten)(NCS)] are covalently attached to Au(111) surfaces (pySH, pyridinethiol; salten, bis(3-salicylidene-aminopropyl)amine). The adsorbed monolayers are investigated by infrared reflection absorption spectroscopy (IRRAS) in combination with X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS). Comparison of the surface vibrational spectra with bulk data allows us to draw conclusions with respect to the geometry of the adsorbed complexes. An anomaly is observed in the spectra of the surface-adsorbed monolayer of [Fe(salten)(pyS)](+), which suggests that the salten ligand is partially decoordinated from the Fe(III) center and one of its phenolate arms binds to the Au(111) surface. For complex [Fe(thiotolylsalten)(NCS)] that is bound to the Au(111) surface via a thiolate-functionalized salten ligand, this anomaly is not observed, which indicates that the coordination sphere of the complex in the bulk is retained on the surface. The implications of these results with respect to the preparation of surface-adsorbed monolayers of functional transition-metal complexes are discussed.

  4. Comparison of Fe and Ni opacity calculations for a better understanding of pulsating stellar envelopes

    CERN Document Server

    Gilles, D; Loisel, G; Piau, L; Ducret, J -E; Poirier, M; Blenski, T; Thais, F; Blancard, C; Cossé, P; Faussurier, G; Gilleron, F; Pain, J -C; Porcherot, Q; Guzik, J A; Kilcrease, D P; Magee, N H; Harris, J; Busquet, M; Delahaye, F; Zeippen, C J; Bastiani-Ceccotti, S; 10.1016/j.hedp.2011.06.001

    2012-01-01

    Opacity is an important ingredient of the evolution of stars. The calculation of opacity coefficients is complicated by the fact that the plasma contains partially ionized heavy ions that contribute to opacity dominated by H and He. Up to now, the astrophysical community has greatly benefited from the work of the contributions of Los Alamos [1], Livermore [2] and the Opacity Project (OP) [3]. However unexplained differences of up to 50% in the radiative forces and Rosseland mean values for Fe have been noticed for conditions corresponding to stellar envelopes. Such uncertainty has a real impact on the understanding of pulsating stellar envelopes, on the excitation of modes, and on the identification of the mode frequencies. Temperature and density conditions equivalent to those found in stars can now be produced in laboratory experiments for various atomic species. Recently the photo-absorption spectra of nickel and iron plasmas have been measured during the LULI 2010 campaign, for temperatures between 15 and...

  5. Mixed structural face-centered cubic and body-centered cubic orders in near stoichiometric Fe2MnGa alloys

    Science.gov (United States)

    Kudryavtsev, Y. V.; Perekos, A. E.; Uvarov, N. V.; Kolchiba, M. R.; Synoradzki, K.; Dubowik, J.

    2016-05-01

    Magnetic and transport properties of near stoichiometric metastable FexMnyGaz alloys (46 ≤ x ≤ 52, 17 ≤ y ≤ 25, 26 ≤ z ≤ 30) with face-centered cubic (FCC), body-centered cubic (BCC), and two-phase (FCC + BCC) structures are investigated. The experimental results are analyzed in terms of first-principles calculations of stoichiometric Fe2MnGa alloy with the L21, L12, and the tetragonally distorted L21 structural orderings. It is shown that the pure BCC and FCC phases have distinct magnetic and transport properties. Two-phase Fe2MnGa alloys have magnetic and transport properties typical of the mixed BCC and FCC phases. Among the investigated alloys, Fe46Mn24Ga30 has a martensitic transformation accompanied with significant changes of its magnetic and transport properties.

  6. Vibrational properties of vacancy in bcc transition metals using embedded atom method potentials

    Indian Academy of Sciences (India)

    Vandana Gairola; P D Semalty; P N Ram

    2013-06-01

    The embedded atom method (EAM) potentials, with the universal form of the embedding function along with the Morse form of pair potential, have been employed to determine the potential parameters for three bcc transition metals: Fe, Mo, and W, by fitting to Cauchy pressure $(C_{12} − C_{44})/2$, shear constants $G_{v} = (C_{11} − C_{12} + 3C_{44})/5$ and 44, cohesive energy and the vacancy formation energy. The obtained potential parameters are used to calculate the phonon dispersion spectra of these metals. Large discrepancies are found between the calculated results of phonon dispersion using the EAM and the experimental phonon dispersion results. Therefore, to overcome this inadequacy of the EAM model, we employ the modified embedded atom method (MEAM) in which a modified term along with the pair potential and embedding function is added in the total energy. The phonon dispersions calculated using potential parameters obtained from the MEAM show good agreement with experimental results compared to those obtained from the EAM. Using the calculated phonons, we evaluate the local density of states of the neighbours of vacancy using the Green’s function method. The local frequency spectrum of first neighbours of vacancy in Mo shows an increase at higher frequencies and a shift towards the lower frequencies whereas in Fe and W, the frequency spectrum shows a small decrease towards higher frequency and small shift towards lower frequency. For the second neighbours of vacancy in all the three metals, the local frequency spectrum is not much different from that of the host atom. The local density of states of the neighbours of the vacancy has been used to calculate the mean square displacements and the formation entropy of vacancy. The calculated mean square displacements of the first neighbours of vacancy are found to be higher than that of the host atom, whereas it is lower for the second neighbours. The calculated results of the formation entropy of the vacancy

  7. Time evolution of morphology in mechanically alloyed Fe-Cu

    KAUST Repository

    Wille, Catharina Gabriele

    2011-05-01

    Being widely accessible as well as already utilised in many applications, Fe-Cu acts as an ideal binary model alloy to elaborate the enforced nonequilibrium enhanced solubility in such a solution system that shows a limited regime of miscibility and characterised by a large positive heat of mixing. In addition to the detailed analysis of ball milled Fe-Cu powders by means of Atom Probe Tomography (APT), site specific structural analysis has been performed in this study using Transmission Electron Microscopy (TEM).In this contribution results on powders with low Cu concentrations (2.5-10 at%) are presented. Combining a ductile element (Cu, fcc) and a brittle one (Fe, bcc), striking differences in morphology were expected and found on all length-scales, depending on the mixing ratio of the two elements. However, not only could the atomic mixing of Fe and Cu be evaluated, but also the distribution of impurities, mostly stemming from the fabrication procedure. The combination of APT and TEM enables a correlation between the structural evolution and the chemical mixing during the milling process. For the first time, a clear distinction can be drawn between the morphological evolution at the surface and in the interior of the powder particles. This became possible owing to the site specific sample preparation of TEM lamellae by Focussed Ion Beam (FIB). Surprisingly, the texture arising from the ball milling process can directly be related to the classical rolling texture of cold rolled Fe. In addition, full homogeneity can be achieved even on the nano-scale for this material as shown by APT, resulting in an extended miscibility region in comparison to the equilibrium phase diagram. Grain sizes were determined by means of XRD and TEM. The strain corrected XRD results are in very good agreement with the values derived by TEM, both confirming a truly nanocrystalline structure. © 2011 Elsevier B.V.

  8. Dynamic characteristics of a WPC-comparison of transfer matrix method and FE method

    Institute of Scientific and Technical Information of China (English)

    CHEN Guo-long; NIE Wu

    2003-01-01

    To find the difference in dynamic characteristics between conventional monohull ship and wave penetrating catamaran (WPC), a WPC was taken as an object; its dynamic characteristics were computed by transfer matrix method and finite element method respectively. According to the comparison of the nature frequency results and mode shape results, the fact that FEM method is more suitable to dynamic characteristics analysis of a WPC was pointed out, special features on dynamic characteristics of WPC were given, and some beneficial suggestions are proposed to optimize the strength of a WPC in design period.

  9. Comparison of Fe and Ni opacity calculations for a better understanding of pulsating stellar envelopes

    Science.gov (United States)

    Gilles, D.; Turck-Chièze, S.; Loisel, G.; Piau, L.; Ducret, J.-E.; Poirier, M.; Blenski, T.; Thais, F.; Blancard, C.; Cossé, P.; Faussurier, G.; Gilleron, F.; Pain, J. C.; Porcherot, Q.; Guzik, J. A.; Kilcrease, D. P.; Magee, N. H.; Harris, J.; Busquet, M.; Delahaye, F.; Zeippen, C. J.; Bastiani-Ceccotti, S.

    2011-12-01

    Opacity is an important ingredient of the evolution of stars. The calculation of opacity coefficients is complicated by the fact that the plasma contains partially ionized heavy ions that contribute to opacity dominated by H and He. Up to now, the astrophysical community has greatly benefited from the work of the contributions of Los Alamos [1], Livermore [2] and the Opacity Project (OP) [3]. However unexplained differences of up to 50% in the radiative forces and Rosseland mean values for Fe have been noticed for conditions corresponding to stellar envelopes. Such uncertainty has a real impact on the understanding of pulsating stellar envelopes, on the excitation of modes, and on the identification of the mode frequencies. Temperature and density conditions equivalent to those found in stars can now be produced in laboratory experiments for various atomic species. Recently the photo-absorption spectra of nickel and iron plasmas have been measured during the LULI 2010 campaign, for temperatures between 15 and 40 eV and densities of ˜3 mg/cm3. A large theoretical collaboration, the "OPAC", has been formed to prepare these experiments. We present here the set of opacity calculations performed by eight different groups for conditions relevant to the LULI 2010 experiment and to astrophysical stellar envelope conditions.

  10. Anisotropy effects in magnetic hyperthermia: A comparison between spherical and cubic exchange-coupled FeO/Fe{sub 3}O{sub 4} nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Khurshid, H., E-mail: khurshid@usf.edu, E-mail: sharihar@usf.edu; Nemati, Z.; Phan, M. H.; Mukherjee, P.; Srikanth, H., E-mail: khurshid@usf.edu, E-mail: sharihar@usf.edu [Department of Physics, University of South Florida, Tampa, Florida 33620 (United States); Alonso, J. [Department of Physics, University of South Florida, Tampa, Florida 33620 (United States); BCMaterials Edificio No. 500, Parque Tecnológico de Vizcaya, Derio 48160 (Spain); Fdez-Gubieda, M. L.; Barandiarán, J. M. [BCMaterials Edificio No. 500, Parque Tecnológico de Vizcaya, Derio 48160 (Spain); Depto. Electricidad y Electrónica, Universidad del País Vasco, Leioa 48940 (Spain)

    2015-05-07

    Spherical and cubic exchange-coupled FeO/Fe{sub 3}O{sub 4} nanoparticles, with different FeO:Fe{sub 3}O{sub 4} ratios, have been prepared by a thermal decomposition method to probe anisotropy effects on their heating efficiency. X-ray diffraction and transmission electron microscopy reveal that the nanoparticles are composed of FeO and Fe{sub 3}O{sub 4} phases, with an average size of ∼20 nm. Magnetometry and transverse susceptibility measurements show that the effective anisotropy field is 1.5 times larger for the cubes than for the spheres, while the saturation magnetization is 1.5 times larger for the spheres than for the cubes. Hyperthermia experiments evidence higher values of the specific absorption rate (SAR) for the cubes as compared to the spheres (200 vs. 135 W/g at 600 Oe and 310 kHz). These observations point to an important fact that the saturation magnetization is not a sole factor in determining the SAR and the heating efficiency of the magnetic nanoparticles can be improved by tuning their effective anisotropy.

  11. bcc transition metals under pressure: results from ultrasonic interferometry and diamond-cell experiments

    International Nuclear Information System (INIS)

    Hydrostatic pressure derivatives of the single-crystal elastic moduli, dC/sub ij//dP, have been measured ultrasonically for b.c.c. Nb--Mo and Ta--W solid solutions. The composition dependence of various electronic properties of these alloys is known to be reasonably well approximated by a rigid-electron-band filling model where e/a, the electron per atom ratio, is the primary parameter. The results indicate that the elastic moduli and their pressure derivatives may also be calculated in such a model. In particular, the dC/sub ij//dP show relatively sharp increases at e/a compositions of 5.4 for Nb--Mo and 5.7 for Ta--W. Both compositions correspond to changes in Fermi surface topology, as deduced from existing band calculations and the rigid band assumption. The results are discussed in the light of related electronic properties and possible geophysical applications. A comparison is also made between ultrasonic results and X-ray diffraction data for Nb. Using diamond-anvil pressure cell, compression of Nb was determined by X-ray diffraction up to 55 kbar in a liquid medium under purely hydrostatic conditions, and up to 175 kbar in a solid medium under nonhydrostatic conditions. The data obtained under hydrostatic conditions agree well with the ultrasonic equation of state and shock wave data, whereas the nonhydrostatic results tend to imply either a higher bulk modulus K/sub s/ or a higher (par. deltaK/sub s//par. deltaP)/sub T/

  12. A Simulation of the Upper-Tropospheric Temperature Pattern in BCC_CSM1.1

    Institute of Scientific and Technical Information of China (English)

    ZHOU Bo-Yao; ZHANG Li

    2012-01-01

    A simulation of the upper-tropospheric temperature (UTT) by the Beijing Climate Center Climate System Model version 1.1 (BCC_CSM1.1) model is evaluated through a comparison with NCEP/NCAR reanalysis data. It is shown that this model has the ability to simulate the climate pattern of the UTT in all four seasons. The spatial correlation on the climatological distribution between the simulation and the observation is 0.92, 0.93, 0.90, and 0.93 for spring, summer, autumn, and winter, respectively. The first leading mode of the UTT in the simulation agrees with that in the observation, except that the simulated second leading mode corresponds to the observed first leading mode in spring. The standard deviation distribution of the simulation is also roughly consistent with the observation, with a pattern coefficient of 0.82, 0.78, 0.82, and 0.82 in spring, summer, autumn, and winter, respectively. The potential UTT change in the second half of the 21st century under the Representative Concentration Pathway 8.5 (RCP8.5) scenario is examined. The prominent change is that the summer UTT will increase over Eurasia and decrease over the North Pacific compared with the present, indicating that the zonal thermal contrast between Asia and the North Pacific will be strengthened within the context of future global warming. The intensity of the interannual variability of the UTT over the Asian-Pacific region is also generally increased. The zonal thermal contrast between Asia and the North Pacific will tend to be enhanced in winter, concurrent with the intensified interannual variability.

  13. On the stability of rhenium up to 1 TPa pressure against transition to the bcc structure

    Indian Academy of Sciences (India)

    A K Verma; P Ravindran; R S Rao; B K Godwal; R Jeanloz

    2003-01-01

    We have carried out electronic structure total energy calculations on rhenium in the hexagonal close packed (hcp) and body centred cubic (bcc) phases, by the full potential linear muffin–tin orbital method, in order to verify the stability of the ambient pressure hcp phase against transition to the bcc structure at high pressures. As per our results, no hcp to bcc structural transition can occur up to 1 TPa pressures. Moreover, our Bain path calculations show that face centred cubic and body centred tetragonal structures are also not energetically preferred over hcp in this pressure range. The axial ratio (/) of Re changes by less than 0.33% in the pressure range studied.

  14. Kinetics study of crystallization with the disorder-bcc-fcc phase transition of charged colloidal dispersions.

    Science.gov (United States)

    Zhou, Hongwei; Xu, Shenghua; Sun, Zhiwei; Du, Xuan; Liu, Lixia

    2011-06-21

    Structure transformation (disorder-bcc-fcc) in charged colloidal dispersions, as a manifestation of the Ostwald's step rule, was confirmed by means of reflection spectrum (RS) measurements in our previous study. By taking advantage of a reflection spectrum containing plenty of information about the crystallization behaviors, time-dependent changes of parameters associated with the crystal structure and composition during the disorder-bcc-fcc transition are reported by treating the data from RS in this article. In addition, Avrami's model is adopted to analyze the transition process and investigate the transition rate. On the basis of the above investigations, associated kinetic features of crystallization with the disorder-bcc-fcc transition are described.

  15. Dislocation Model and Morphology Simulation of bcc fcc Martensitic Transformation

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    By using molecular dynamics computer simulation at atomic level, the effects of single dislocation and dipole dislocations on nucleation and growth of martensitic transformation have been studied. It was found that only the location of tension or compression stress fields of the dislocations are favorable for martensite nucleation in NiAl alloy and the dislocations can move to accommodate partly the transformation strain during the nucleation and growth of martensite. Combined with the molecular dynamics simulation, a two dimensional simulation for martensite morphology based on a dislocation model bas been performed. Many factors related to martensitic transformation were considered, such as supercooling, interface energy, shear strain, normal strain and hydrostatic pressure. Different morphologies of martensites, similar to lath, lenticular, thin plate, couple-plate and lenticular couple-plate martensites observed in Fe-C and Fe-Ni-C alloys, were obtained.

  16. The annealing temperature dependences of microstructures and magnetic properties in electro-chemical deposited CoNiFe thin films

    Science.gov (United States)

    Suharyadi, Edi; Riyanto, Agus; Abraha, Kamsul

    2016-04-01

    CoNiFe thin films with various compositions had been successfully fabricated using electro-chemical deposition method. The crystal structure of Co65Ni15Fe20, Co62Ni15Fe23, and Co55Ni15Fe30 thin films was fcc, bcc-fcc mix, and bcc, respectively. The difference crystal structure results the difference in magnetic properties. The saturation magnetic flux density (Bs) of Co65Ni15Fe20, Co62Ni15Fe23, and Co55Ni15Fe30 thin films was 1.89 T, 1.93 T, and 2.05 T, respectively. An optimal annealing temperature was determined for controlling the microstructure and magnetic properties of CoNiFe thin films. Depending on annealing temperature, the ratio of bcc and fcc structure varied without changing the film composition. By annealing at temperature of T ≥ 350°C, the intensity ratio of X-ray diffraction peaks for bcc(110) to fcc(111) increased. The increase of phase ratio of bcc(110) to fcc(111) caused the increase of Bs, from 1.89 T to 1.95 T. Coercivity (Hc) also increased after annealing, from 2.6 Oe to 18.6 Oe for fcc phase thin films, from 2.0 Oe to 12.0 Oe for fcc-bcc mix phase thin films, and 7.8 Oe to 8 Oe for bcc phase thin films. The changing crystal structures during annealing process indicated that the thermal treatment at high temperature cause the changing crystallinity and atomic displacement. The TEM bright-field images with corresponding selected-area electron diffraction (SAED) patterns showed that there are strongly effects of thermal annealing on the size of fcc and bcc phase crystalline grain as described by size of individual spot and discontinuous rings. The size of crystalline grains increased by thermal annealing. The evolution of bcc and fcc structures of CoNiFe during annealing is though to be responsible for the change of magnetic properties.

  17. Geochemical control of microbial Fe(III) reduction potential in wetlands: Comparison of the rhizosphere to non-rhizosphere soil

    Science.gov (United States)

    Weiss, J.V.; Emerson, D.; Megonigal, J.P.

    2004-01-01

    We compared the reactivity and microbial reduction potential of Fe(III) minerals in the rhizosphere and non-rhizosphere soil to test the hypothesis that rapid Fe(III) reduction rates in wetland soils are explained by rhizosphere processes. The rhizosphere was defined as the area immediately adjacent to a root encrusted with Fe(III)-oxides or Fe plaque, and non-rhizosphere soil was 0.5 cm from the root surface. The rhizosphere had a significantly higher percentage of poorly crystalline Fe (66??7%) than non-rhizosphere soil (23??7%); conversely, non-rhizosphere soil had a significantly higher proportion of crystalline Fe (50??7%) than the rhizosphere (18??7%, Prhizosphere Fe(III)-oxide pool in 4 h compared to 23% of the soil Fe(III)-oxide pool. Similarly, microbial reduction consumed 75-80% of the rhizosphere pool in 10 days compared to 30-40% of the non-rhizosphere soil pool. Differences between the two pools persisted when samples were amended with an electron-shuttling compound (AQDS), an Fe(III)-reducing bacterium (Geobacter metallireducens), and organic carbon. Thus, Fe(III)-oxide mineralogy contributed strongly to differences in the Fe(III) reduction potential of the two pools. Higher amounts of poorly crystalline Fe(III) and possibly humic substances, and a higher Fe(III) reduction potential in the rhizosphere compared to the non-rhizosphere soil, suggested the rhizosphere is a site of unusually active microbial Fe cycling. The results were consistent with previous speculation that rapid Fe cycling in wetlands is due to the activity of wetland plant roots. ?? 2004 Federation of European Microbiological Societies. Published by Elsevier B.V. All rights reserved.

  18. Comparison of Fe2O3 and Fe2CoO4 core-shell plasmonic nanoparticles for aptamer mediated SERS assays

    Science.gov (United States)

    Marks, Haley; Mabbott, Samuel; Huang, Po-Jung; Jackson, George W.; Kameoka, Jun; Graham, Duncan; Coté, Gerard L.

    2016-03-01

    Conjugation of oligonucleotides or aptamers and their corresponding analytes onto plasmonic nanoparticles mediates the formation of nanoparticle assemblies: molecularly bound bundles of nanoparticles which cause a measurable change in the colloid's optical properties. Here, we present further optimization of a "SERS off" competitive binding assay utilizing plasmonic and magnetic nanoparticles for the detection of the toxin bisphenol A (BPA). The assay involves 1) a `target' silver nanoparticle functionalized with a Raman reporter dye and PEGylated BPA-binding DNA aptamers, and 2) a version of the toxin BPA, bisphenol A diglycidyl ether (BADGE), PEGylated and immobilized onto a silver coated magnetic 'probe' nanoparticle. When mixed, these target and probe nanoparticles cluster into magnetic dimers and trimers and an enhancement in their SERS spectra is observed. Upon introduction of free BPA in its native form, target AgNPs are competitively freed; reversing the nanoparticle assembly and causing the SERS signal to "turn-off" and decrease in response to the competitive binding event. The assay particles were housed inside two types of optofluidic chips containing magnetically active nickel pads, in either a straight or spotted pattern, and both Fe2O3 and Fe2CoO4 were compared as magnetic cores for the silver coated probe nanoparticle. We found that the Ag@ Fe2O3 particles were, on average, more uniform in size and more stable than Ag@ Fe2CoO4, while the addition of cobalt significantly improved the collection time of particles within the magnetic chips. Using 3D Raman mapping, we found that the straight channel design with the Ag@ Fe2O3 particles provided the most uniform nanoparticle organization, while the spotted channel design with Ag@ Fe2CoO4 demonstrated a larger SERS enhancement, and thus a lower limit of detection.

  19. Rates of proton transfer to Fe-S-based clusters: comparison of clusters containing {MFe(mu(2)-S)(2)}n+ and {MFe(3)(mu(3)-S)(4)}n+ (M = Fe, Mo, or W) cores.

    Science.gov (United States)

    Bates, Katie; Garrett, Brendan; Henderson, Richard A

    2007-12-24

    The rates of proton transfer from [pyrH]+ (pyr = pyrrolidine) to the binuclear complexes [Fe2S2Cl4]2- and [S2MS2FeCl2]2- (M = Mo or W) are reported. The reactions were studied using stopped-flow spectrophotometry, and the rate constants for proton transfer were determined from analysis of the kinetics of the substitution reactions of these clusters with the nucleophiles Br- or PhS- in the presence of [pyrH]+. In general, Br- is a poor nucleophile for these clusters, and proton transfer occurs before Br- binds, allowing direct measure of the rate of proton transfer from [pyrH]+ to the cluster. In contrast, PhS- is a better nucleophile, and a pathway in which PhS- binds preferentially to the cluster prior to proton transfer from [pyrH]+ usually operates. For the reaction of [Fe2S2Cl4]2- with PhS- in the presence of [pyrH]+ both pathways are observed. Comparison of the results presented in this paper with analogous studies reported earlier on cuboidal Fe-S-based clusters allows discussion of the factors which affect the rates of proton transfer in synthetic clusters including the nuclearity of the cluster core, the metal composition, and the nature of the terminal ligands. The possible relevance of these findings to the protonation sites of natural Fe-S-based clusters, including FeMo-cofactor from nitrogenase, are presented. PMID:18044878

  20. Preparation of metastable bcc permalloy epitaxial thin films on GaAs(011){sub B3} single-crystal substrates

    Energy Technology Data Exchange (ETDEWEB)

    Ohtake, Mitsuru, E-mail: ohtake@futamoto.elect.chuo-u.ac.jp [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan); Higuchi, Jumpei; Yabuhara, Osamu [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan); Kirino, Fumiyoshi [Graduate School of Fine Arts, Tokyo National University of Fine Arts and Music, 12-8 Ueno-koen, Taito-ku, Tokyo 110-8714 (Japan); Futamoto, Masaaki [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan)

    2011-09-30

    Permalloy (Py) single-crystal films with bcc structure were obtained on GaAs(011){sub B3} single-crystal substrates by ultra high vacuum rf magnetron sputtering. The film growth and the detailed film structures were investigated by refection high energy electron diffraction and pole figure X-ray diffraction. bcc-Py films epitaxially grow on the substrates in the orientation relationship of Py(011)[011-bar]{sub bcc} || GaAs(011)[011-bar]{sub B3}. The lattice constant of bcc-Py film is determined to be a = 0.291 nm. With increasing the film thickness, parts of the bcc crystal transform into more stable fcc structure by atomic displacement parallel to the bcc{l_brace}011{r_brace} close-packed planes. The resulting film thus consists of a mixture of bcc and fcc crystals. The phase transformation mechanism is discussed based on the experimental results. The in-plane magnetization properties reflecting the magnetocrystalline anisotropy of bcc-Py crystal are observed for the Py films grown on GaAs(011){sub B3} substrates.

  1. Microbiological assessment of Burkholderia cepacia complex (Bcc isolates in Alexandria Main University Hospital

    Directory of Open Access Journals (Sweden)

    Nancy Omar

    2015-03-01

    Minimal Inhibitory Concentration (MIC determining tests showed that only 11.5% were resistant to meropenem at MIC > 16 μg/ml, while 40% of the strains were resistant to ceftazidime at MIC > 32 μg/ml. Those results for the time being indicate that meropenem is the best therapeutic option for Bcc infections in AMUH.

  2. Nucleation of hcp and fcc phases in bcc iron under uniform compression: classical molecular dynamics simulations.

    Science.gov (United States)

    Wang, B T; Shao, J L; Zhang, G C; Li, W D; Zhang, P

    2010-11-01

    By classical molecular dynamics simulations employing an embedded atom method potential, we have simulated the bcc to hcp/fcc structural transition in single-crystal iron under uniform compression. Results showed that the transition pressure is different from uniaxial compression and shock loading. The transformation occurs on a picosecond timescale and the transition time decreases along with the increase of pressure. The nucleation and growth of the hcp and fcc phases under constant pressure and temperature are analyzed in detail. The nucleation planes, all belonging to the {110}(bcc) family and parallel to the three compression directions [100], [010], and [001], have been observed. About 20% bcc atoms have transformed to fcc phase under pressure just over the critical point, and under higher pressure the fraction of the fcc phase increases steadily to exceed that of the hcp phase. We have investigated the transition mechanism of iron from initial bcc to hcp/fcc and found that the transition mainly consists of compression, rotation, and shuffle.

  3. An alternative explanation for epitaxial growth. The case of fcc(111) on bcc(110)

    DEFF Research Database (Denmark)

    Grey, F.; Bohr, J.

    1993-01-01

    Starting from basic observations concerning commensurate structures, a simple explanation is given for the existence of energetically stable states of an fcc(111) adsorbate on a bcc(110) substrate, as a function of the mismatch and relative orientation of the two lattices. Numerical simulations...

  4. Comparing the structural stability of PbS nanocrystals assembled in fcc and bcc superlattice allotropes.

    Science.gov (United States)

    Bian, Kaifu; Wang, Zhongwu; Hanrath, Tobias

    2012-07-01

    We investigated the structural stability of colloidal PbS nanocrystals (NCs) self-assembled into superlattice (SL) allotropes of either face-centered cubic (fcc) or body-centered cubic (bcc) symmetry. Small-angle X-ray scattering analysis showed that the NC packing density is higher in the bcc than in the fcc SL; this is a manifestation of the cuboctahedral shape of the NC building block. Using the high-pressure rock-salt/orthorhombic phase transition as a stability indicator, we discovered that the transition pressure for NCs in a bcc SL occurs at 8.5 GPa, which is 1.5 GPa higher than the transition pressure (7.0 GPa) observed for a fcc SL. The higher structural stability in the bcc SL is attributed primarily to the effective absorption of loading force in specific SL symmetry and to a lesser extent to the surface energy of the NCs. The experimental results provide new insights into the fundamental relationship between the symmetry of the self-assembled SL and the structural stability of the constituent NCs.

  5. Atomistic tensile deformation mechanisms of Fe with gradient nano-grained structure

    Directory of Open Access Journals (Sweden)

    Wenbin Li

    2015-08-01

    Full Text Available Large-scale molecular dynamics (MD simulations have been performed to investigate the tensile properties and the related atomistic deformation mechanisms of the gradient nano-grained (GNG structure of bcc Fe (gradient grains with d from 25 nm to 105 nm, and comparisons were made with the uniform nano-grained (NG structure of bcc Fe (grains with d = 25 nm. The grain size gradient in the nano-scale converts the applied uniaxial stress to multi-axial stresses and promotes the dislocation behaviors in the GNG structure, which results in extra hardening and flow strength. Thus, the GNG structure shows slightly higher flow stress at the early plastic deformation stage when compared to the uniform NG structure (even with smaller grain size. In the GNG structure, the dominant deformation mechanisms are closely related to the grain sizes. For grains with d = 25 nm, the deformation mechanisms are dominated by GB migration, grain rotation and grain coalescence although a few dislocations are observed. For grains with d = 54 nm, dislocation nucleation, propagation and formation of dislocation wall near GBs are observed. Moreover, formation of dislocation wall and dislocation pile-up near GBs are observed for grains with d = 105 nm, which is the first observation by MD simulations to our best knowledge. The strain compatibility among different layers with various grain sizes in the GNG structure should promote the dislocation behaviors and the flow stress of the whole structure, and the present results should provide insights to design the microstructures for developing strong-and-ductile metals.

  6. Positron studies of interaction between yttrium atoms and vacancies in bcc iron with relevance for ODS nanoparticles formation

    Energy Technology Data Exchange (ETDEWEB)

    He, C.W., E-mail: chenwei.he@cnrs-orleans.fr [CNRS, CEMHTI UPR3079, Univ. Orléans, F-45071 Orléans (France); Barthe, M.F.; Desgardin, P. [CNRS, CEMHTI UPR3079, Univ. Orléans, F-45071 Orléans (France); Akhmadaliev, S. [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, BautznerLandstr. 400, D-01328 Dresden (Germany); Behar, M. [Instituto de Fisica, Av. Bento Gonçalves 9500, Agronomia, Porto Alegre (Brazil); Jomard, F. [GEMac, Univ. Versailles, 45 avenue des Etats Unis, 78035 Versailles cedex (France)

    2014-12-15

    The very high calculated binding energy of vacancy (V)–Y{sub sub} (1.45 eV) in Fe makes it be one possible earliest formation stage of (Y, Ti, O) nanoclusters in ODS alloy. Our direct slow positrons annihilation observations are used to valid the interaction between V and Y. The pure bcc iron samples have been implanted by 1.2 MeV Y ions at three fluences from 1 × 10{sup 14} to 3 × 10{sup 15} cm{sup −2}. Vacancy clusters are observed for all these three fluences. Their size and concentration decrease with Y concentration measured by using SIMS. Two hypotheses are proposed to explain the results, including the formation of complexes V{sub m}–Y{sub n} and/or of precipitates Y{sub m}–X{sub n} (X = Y, O, etc.). In addition, vacancy clusters are detected deeper than predicted by SRIM calculation due to, at least for a part, channelling which is confirmed by Marlowe calculation and SIMS measurements.

  7. The effect of prolonged irradiation on defect production and ordering in Fe-Cr and Fe-Ni alloys.

    Science.gov (United States)

    Vörtler, K; Juslin, N; Bonny, G; Malerba, L; Nordlund, K

    2011-09-01

    The understanding of the primary radiation damage in Fe-based alloys is of interest for the use of advanced steels in future fusion and fission reactors. In this work Fe-Cr alloys (with 5, 6.25, 10 and 15% Cr content) and Fe-Ni alloys (with 10, 40, 50 and 75% Ni content) were used as model materials for studying the features of steels from a radiation damage perspective. The effect of prolonged irradiation (neglecting diffusion), i.e. the overlapping of single 5 keV displacement cascade events, was studied by molecular dynamics simulation. Up to 200 single cascades were simulated, randomly induced in sequence in one simulation cell, to study the difference between fcc and bcc lattices, as well as initially ordered and random crystals. With increasing numbers of cascades we observed a saturation of Frenkel pairs in the bcc alloys. In fcc Fe-Ni, in contrast, we saw a continuous accumulation of defects: the growth of stacking-fault tetrahedra and a larger number of self-interstitial atom clusters were seen in contrast to bcc alloys. For all simulations the defect clusters and the short range order parameter were analysed in detail depending on the number of cascades in the crystal. We also report the modification of the repulsive part of the Fe-Ni interaction potential, which was needed to study the non-equilibrium processes. PMID:21846941

  8. The effect of prolonged irradiation on defect production and ordering in Fe-Cr and Fe-Ni alloys

    Energy Technology Data Exchange (ETDEWEB)

    Voertler, K; Juslin, N; Nordlund, K [Association EURATOM-Tekes, Department of Physics, University of Helsinki, PO Box 43, FIN-00014 (Finland); Bonny, G; Malerba, L, E-mail: katharina.vortler@helsinki.fi [SCK-CEN, Belgian Nuclear Research Centre, Boeretang 200, B-2400 Mol (Belgium)

    2011-09-07

    The understanding of the primary radiation damage in Fe-based alloys is of interest for the use of advanced steels in future fusion and fission reactors. In this work Fe-Cr alloys (with 5, 6.25, 10 and 15% Cr content) and Fe-Ni alloys (with 10, 40, 50 and 75% Ni content) were used as model materials for studying the features of steels from a radiation damage perspective. The effect of prolonged irradiation (neglecting diffusion), i.e. the overlapping of single 5 keV displacement cascade events, was studied by molecular dynamics simulation. Up to 200 single cascades were simulated, randomly induced in sequence in one simulation cell, to study the difference between fcc and bcc lattices, as well as initially ordered and random crystals. With increasing numbers of cascades we observed a saturation of Frenkel pairs in the bcc alloys. In fcc Fe-Ni, in contrast, we saw a continuous accumulation of defects: the growth of stacking-fault tetrahedra and a larger number of self-interstitial atom clusters were seen in contrast to bcc alloys. For all simulations the defect clusters and the short range order parameter were analysed in detail depending on the number of cascades in the crystal. We also report the modification of the repulsive part of the Fe-Ni interaction potential, which was needed to study the non-equilibrium processes. (paper)

  9. Photocatalytic degradation of gaseous toluene over bcc-In2O3 hollow microspheres

    Science.gov (United States)

    Zhang, Qianzhe; Li, Xinyong; Zhao, Qidong; Shi, Yong; Zhang, Fei; Liu, Baojun; Ke, Jun; Wang, Lianzhou

    2015-05-01

    In this work, the body-centered cubic indium oxide (bcc-In2O3) hollow microspheres were prepared via a P123-assisted solvothermal process. The structural properties of samples were investigated by X-ray powder diffraction, scanning electron microscopy, transmission electron microscopy, UV-visible diffusive reflectance spectroscopy, and nitrogen adsorption-desorption isotherms. The photocatalytic effects of degrading gaseous toluene were evaluated by gas chromatography and in situ Fourier transform infrared (FTIR) spectra under a irradiation of a 500 W high pressure xenon lamp. The results indicated that the as-prepared bcc-In2O3 hollow microspheres exhibited a high degradation efficiency towards toluene within a short reaction time. Besides, the preliminary mechanism therein was inferred with the aid of in situ FTIR and electron spin-paramagnetic resonance techniques to understand the degradation process.

  10. Multi-scale modeling of the iron bcc arrow hcp martensitic phase transformation

    Science.gov (United States)

    Caspersen, Kyle; Carter, Emily; Lew, Adrian; Ortiz, Michael

    2004-03-01

    Pressures exceeding 10 GPa induce a martensitic phase transformation in iron, where ferro-magnetic bcc transforms into non-magnetic hcp. The transition pressure is not known precisely, but is thought to depend strongly on shear. To investigate the properties of this transformation and the role of shear, we have developed a multi-scale iron model. This model contains a free energy derived from an ab-initio based non-linear elastic expansion, a kinematically compatible spinodal decomposition of phases, ab-initio based interfacial energies, and a dependence on the bcc rightarrow hcp transformation path(s). The model shows spinodal decomposition behavior (with a slight expected deviation) as well as predicting 10 GPa to be the transformation pressure. Additionally, the model predicted that the inclusion of shear facilitates the transformation, causing transformation pressure to decrease.

  11. Comparison of Zn, Cu, Fe contents in different brands of cerebrolysin%不同脑活素中锌、铜、铁含量的比较

    Institute of Scientific and Technical Information of China (English)

    刘伟明; 陈雷; 朱志国; 陈静霞

    2000-01-01

    目的:探讨不同生产厂家脑活素类生物制剂中锌(Zn)、铜(Cu)、铁(Fe)含量。方法:利用火焰原子吸收法直接测定8种(即分为1~8组)不同品牌的脑活素类生物制剂中Zn、Cu、Fe的含量,并进行比较。结果:Zn含量①组与其它各组比较具有显著性差异(P⑤>⑦>⑥>③>②>⑧>①组;Cu含量①与③、⑥、⑦组比较具有显著性差异(P③>②>⑦>④>①>⑧>⑤组;Fe含量①与③、⑥、⑦组比较具有显著性差异(P③>⑥>②>④>①>⑤>⑦组。结论:不同品牌脑活素中的Zn、Cu、Fe含量不等。%Objective: To detect Zn, Cu, Fe contents of different brands of cerebrolysin.Methods: Through FAAS we directly detected Zn, Cu, Fe contents in biological preparations of8 brands (divided into 8 groups) and then made comparison. Results :For Zn content there wasa great difference between group one and the other groups( P ⑤ > ⑦ > ⑥ > ③ > ② > ⑧ > ①; for Cu and Fe, there was a great differ-ence between group one and group 3,6,7( P ③>②>⑦>④>①>⑧>⑤ and⑧ > ③ > ⑥ > ② > ④ > ① > ⑤ > ⑦. Conclu-sion: In different brands of cerebrolysin, Zn, Cu, Fe contents are not alike.

  12. Critical currents in A-15 structure Nb3Al converted from cold-worked bcc structure

    International Nuclear Information System (INIS)

    Nb3Al prepared in the ductile bcc phase by quenching, followed by mechanical working, followed by conversion to the A-15 structure is found to carry currents above 109 A/m2 in fields near 20 T. These critical currents are comparable to those found in Nb3Ge and V3Ga, the closest competing materials for use in high fields. Further enhancement of J/sub c/ is possible if thermal treatments are optimized

  13. Yield Functions and Plastic Potentials for BCC Metals and Possibly Other Materials

    Energy Technology Data Exchange (ETDEWEB)

    Christensen, R M

    2005-09-29

    Yield functions and plastic potentials are expressed in terms of the invariants of the stress tensor for polycrystalline metals and other isotropic materials. The plastic volume change data of Richmond is used to evaluate the embedded materials properties for some bcc metals and one polymer. A general form for the plastic potential is found that is intended to represent and cover a wide range of materials types.

  14. Lattice dynamics and thermodynamics of bcc iron at pressure: first-principles linear response study

    OpenAIRE

    Sha, Xianwei; Cohen, R. E.

    2005-01-01

    We compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. The calculated phonon dispersion and phonon density of states, both at ambient and high pressures, show good agreement with inelastic neutron scattering data. We find the free energy as a function of volume and temperature, including both electronic excitations and phonon contr...

  15. Thermal hysteresis of the thermal conductivity in isotopically impure bcc 3He

    Science.gov (United States)

    Greenberg, A. S.; Armstrong, G.

    1980-11-01

    We have measured the thermal conductivity of bcc 3He containing 10 and 500 ppm 4He for temperatures below the isotopic phase separation. We find the conductivity measured during cooling can be significantly greater, as much as an order of magnitude, than upon warming. This hysteresis depends strongly on the molar volume and 4He concentration. We interpret our results in terms of phonon scattering from the boundary of solid 4He clusters formed by quantum diffusion and nucleated by crystalline faults.

  16. Formation of ball-milled Fe-Mo nanostructured powders

    Energy Technology Data Exchange (ETDEWEB)

    Moumeni, H. [Laboratoire de Magnetisme et de Spectroscopie des Solides, LM2S, Departement de Physique, Faculte des Sciences, Universite de Annaba, B.P. 12, 23000 Annaba-Algerie (Algeria) and Departement de Physique, Faculte des Sciences et de l' Ingenierie, Universite de Guelma, B.P. 401, 24000 Guelma-Algerie (Algeria)]. E-mail: hmoumeni@yahoo.fr; Alleg, S. [Laboratoire de Magnetisme et de Spectroscopie des Solides, LM2S, Departement de Physique, Faculte des Sciences, Universite de Annaba, B.P. 12, 23000 Annaba-Algerie (Algeria); Greneche, J.M. [Laboratoire de Physique de l' Etat Condense, UMR CNRS 6087, Universite du Maine, Faculte des Sciences, F-72085, Le Mans Cedex 9 (France)

    2006-08-10

    Nanostructured Fe-6 wt.%Mo powders were prepared by mechanical alloying in a high-energy planetary ball-mill. The structural changes and the kinetics of Mo dissolution were studied by using X-ray diffraction. The crystallite size reduction down to about 11 nm is accompanied by the introduction of internal strains up to 1.1% (root-mean square strain, rms). After 24 h of milling, a bcc Fe(Mo) solid solution is formed. The kinetics of Mo dissolution into the Fe matrix during the milling process can be described by two regimes characterized by small values of Avrami parameter which do not exceed unit.

  17. Shear induced order in SEP diblock copolymer micelles: multiple BCC slip systems

    Science.gov (United States)

    Torija, Maria A.; Choi, Soohyung; Bates, Frank S.; Lodge, Timothy P.

    2010-03-01

    Poly(styrene-b-ethylene-alt-propylene) (SEP) diblock copolymers are solvated by squalane leading to glassy poly(styrene) domains dispersed in a viscoelastic medium. For diblocks containing less than about 50% by weight poly(styrene) and at SEP concentrations greater than 6 w. % these mixtures self-assemble into glassy spherical microdomains that order on a body centered cubic (BCC) lattice. We have investigated how polycrystalline configurations respond to large amplitude oscillatory shear as a function of shear rate, strain amplitude and block copolymer composition. Structure was characterized by small-angle X-ray scattering measurements while simultaneously deforming the mixtures with an in-situ rheometer. All three slip systems associated with plastic deformation in BCC metals110,211,321, were identified with the x-ray beam oriented perpendicular to the shear plane. Higher shear rates and larger strain amplitudes produced more slip within the 211 system. These results represent one of the most comprehensive assessments of BCC structure in solvated copolymers and will be discussed within the context of the associated linear viscoelastic behavior.

  18. Lattice defects in V–Ti BCC alloys before and after hydrogenation

    Energy Technology Data Exchange (ETDEWEB)

    Matsuda, Junko, E-mail: junko.matsuda@i2cner.kyushu-u.ac.jp [International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395 (Japan); Akiba, Etsuo [International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395 (Japan); Department of Mechanical Engineering, Faculty of Engineering, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395 (Japan)

    2013-12-25

    Highlights: •Strain contrast with spacing smaller than 20 nm is observed in as-cast and hydrogenated V–Ti alloys. •Twin boundaries and stacking faults are introduced into the V–Ti alloys after hydrogenation. •These planar defects are formed due to accommodation of shear stress during hydrogenation. •Densities of twin boundaries are higher in the alloys with smaller contents of V. •Effective absorbing capacities at ambient condition depend on the densities of twin boundaries. -- Abstract: Microstructures of V–Ti BCC alloys before and after hydrogenation/dehydrogenation are investigated using transmission electron microscopy. Strain contrast with spacing smaller than 20 nm is observed both in the as-cast alloys and hydrogenated alloys. Twin boundaries and stacking faults with spacing of 5–20 nm are introduced into the V–Ti BCC alloys after hydrogenation. These are parallel to {11"¯1} planes of FCC hydrides. The twin boundaries and stacking faults are formed due to the accommodation of shear stress during hydrogenation accompanied by large anisotropic expansion along the c-axis direction in V–Ti BCC alloys. Density of twin boundaries is high in the alloys with small contents of V, which have a small effective hydrogen capacity at ambient condition. Dependence of microstructure evolution in the V–Ti alloys during hydrogenation on the V/Ti ratio is also discussed with the thermodynamic stabilities from measurements of Pressure–Composition isotherms and mechanical properties.

  19. Influence of reaction stresses induced by dislocation slips on the orientation evolution in bcc metals

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    A plastic deformation model for bcc metals is proposed in consideration of reaction stresses. The shear strains and the corresponding reaction stresses induced by the activation of dislocations are calculated in the model, which will influence the following dislocation activation. The rolling texture in bcc metals is simulated up to 80% reduction, while the ratio of critical resolved shear stresses between the dislocations slipping on the {110} and {112} planes is chosen as 0.95. The corresponding calculation is also conducted with the activation of second dislocation, if the difference between the orientation factor of the two dislocations with maximal orientation factors is lower than 5%. It is shown that the simulated texture is closer to that of the 80% rolled interstitial free steels than other modeling. It is believed that the new model can give more attention to both of the strain and stress continuities during the plastic deformation of polycrystalline metals, and therefore approaches closer to the real deformation process in bcc metals.

  20. Control of bcc and fcc phase formation during mechanical alloying of Ti-Al-Nb

    International Nuclear Information System (INIS)

    A Ti-Al-Nb alloy was processed by ball milling or mechanical alloying in a high energy shaker mill in an attempt to produce a fine grained BCC alloy. Previous studies of this alloy resulted in the formation of an amorphous phase followed by a 100% FCC alloy (probably a nitride phase). In the present study, ball milling was conducted in two different laboratories with nitride- and oxide-free starting powders in each location. Two types of starting powders were used: pre-alloyed powders and mixed elemental powders of the same composition. The production of a 90% BCC/10% FCC alloy was accomplished indicating that the production of 100% BCC alloy may be possible. The methods used to prevent the formation of nitrides and oxides of these very reactive constituents during mechanical alloying are discussed and x-ray diffraction results of the mechanically alloyed powders milled by various techniques are presented. The most important factor leading to amorphization and FCC phase formation appears to be contamination associated with periodic sampling of the alloy during ball milling even when dry, inert gas gloveboxes are used for powder transfer

  1. Modelling plastic deformation in BCC metals: Dynamic recovery and cell formation effects

    Energy Technology Data Exchange (ETDEWEB)

    Galindo-Nava, E.I. [Department of Materials Science and Metallurgy, Pembroke Street, CB2 3QZ, University of Cambridge, Cambridge (United Kingdom); Department of Materials Science and Engineering, Mekelweg 2 2628 CD, Delft University of Technology, Delft (Netherlands); Rivera-Diaz-del-Castillo, P.E.J., E-mail: pejr2@cam.ac.uk [Department of Materials Science and Metallurgy, Pembroke Street, CB2 3QZ, University of Cambridge, Cambridge (United Kingdom)

    2012-12-15

    A recently developed model for describing plasticity in FCC metals (E.I., Galindo-Nava, P.E.J., Rivera-Diaz-del-Castillo, Mater. Sci. Eng. A 543 (2012) 110-116; E.I. Galindo-Nava, P.E.J. Rivera-Diaz-del-Castillo, Acta Mater. 60 (2012) 4370-4378) has now been applied to BCC. The core of the theory is the thermostatistical description of dislocation annihilation paths, which determines the dynamic recovery rate of the material. Input to this is the energy for the formation, migration and ordering of dislocation paths; the latter term corresponds to the statistical entropy which features strongly on the solution. The distinctions between FCC and BCC stem primarily from the possible directions and planes for dislocation slip and cross-slip, as well as from the presence of the kink-pair mechanism for dislocation migration in BCC, which are incorporated to the mathematical formulation of the model. The theory is unique in describing the stress-strain response for pure iron, molybdenum, tantalum, vanadium and tungsten employing physical parameters as input; the description is made for wide ranges of temperature and strain rate. Additionally, succinct equations to predict dislocation cell size variation with strain, strain rate and temperature are provided and validated for pure iron.

  2. Direct comparison of the performance of a bio-inspired synthetic nickel catalyst and a [NiFe]-hydrogenase, both covalently attached to electrodes.

    Science.gov (United States)

    Rodriguez-Maciá, Patricia; Dutta, Arnab; Lubitz, Wolfgang; Shaw, Wendy J; Rüdiger, Olaf

    2015-10-12

    The active site of hydrogenases has been a source of inspiration for the development of molecular catalysts. However, direct comparisons between molecular catalysts and enzymes have not been possible because different techniques are used to evaluate both types of catalysts, minimizing our ability to determine how far we have come in mimicking the enzymatic performance. The catalytic properties of the [Ni(P(Cy) 2 N(Gly) 2 )2 ](2+) complex with the [NiFe]-hydrogenase from Desulfovibrio vulgaris immobilized on a functionalized electrode were compared under identical conditions. At pH 7, the enzyme shows higher activity and lower overpotential with better stability, while at low pH, the molecular catalyst outperforms the enzyme in all respects. This is the first direct comparison of enzymes and molecular complexes, enabling a unique understanding of the benefits and detriments of both systems, and advancing our understanding of the utilization of these bio-inspired complexes in fuel cells. PMID:26140506

  3. First principles calculation of stable structure and adhesive strength of plated Ni/Fe(100) or Cu/Fe(100) interfaces

    Institute of Scientific and Technical Information of China (English)

    Ryota NAKANISHI; Koji SUEOKA; Seiji SHIBA; Makoto HINO; Koji MURAKAMI; Ken MURAOKA

    2009-01-01

    A study the with first principles calculation of the interfaces of the Ni layer or Cu layer on the Fe(100) surface formed with metal plating was performed. Ni or Cu atoms were shown to adopt the corresponding position to the bcc structure of the Fe(100) substrate. Other calculations showed that the interfaces of Ni (5 atomic layers)/Fe(100) (5 layers) or Cu (5 atomic layers)/Fe(100) (5 layers) had square lattices. The orientation relationship of Ni/Fe(100) interface corresponds to fcc-Ni(100)//bcc-Fe(100), Ni[011]//Fe[010], and Similar results were obtained for Cu/Fe(100) interfaces. This structure was supported by TEM analysis of plated Ni layer on Fe(100) surfaces. The adhesion strength of the Ni/Fe(100) interface evaluated by first principles calculation was higher than that of the Cu/Fe(100) interface. The experimental results of Hull cell iron plated with Ni or Cu supported the results of the calculation. These results indicate that the first principles calculation, which deals with the ideal interface at the atomic scale, has the potential to evaluate the adhesion strength of metallic material interfaces.

  4. Comparison of the Oxidation Behaviors of High FeO Chromite and Magnetite Concentrates Relevant to the Induration of Ferrous Pellets

    Science.gov (United States)

    Zhu, Deqing; Yang, Congcong; Pan, Jian; Li, Xiaobo

    2016-10-01

    Oxidation process plays an important role in producing sufficiently strong ferrous pellets for blast furnace, and the oxidation behavior of pellet feed greatly affects the quality of pellets. As a supplementary research to earlier published work, the present study fixes its particular attention on the fundamental oxidation behavior of a high FeO South African chromite concentrate in comparison to that of typical magnetite concentrate using differential scanning calorimetry, X-ray diffraction analysis, and thermogravimetry at various temperatures ranging from 473 K to 1273 K (200 °C to 1000 °C). The reaction mechanism and phase transformation during the oxidation process of chromite spinel is further explained by thermodynamics calculation performed by FactSage software. Besides, routine laboratory preheating-roasting test of single ore pellets is also conducted to reveal the relevance of oxidizability to the consolidation of pellets. The results show that the chromite spinel possesses much poorer oxidizability than magnetite, usually accompanying complex phase transformations via a preferential nucleation of Fe-rich sesquioxide from the chromite spinel matrix at low temperatures and thereafter the formation of Cr-rich sesquioxide on the substrate of Fe-rich phase at high temperatures. The oxidation of chromite spinel is inferior to that of magnetite from the viewpoint of thermodynamics and dynamic kinetics. Good inherent oxidizability of raw materials is found to have a positive effect on the induration process of pellet.

  5. Comparison of the Oxidation Behaviors of High FeO Chromite and Magnetite Concentrates Relevant to the Induration of Ferrous Pellets

    Science.gov (United States)

    Zhu, Deqing; Yang, Congcong; Pan, Jian; Li, Xiaobo

    2016-08-01

    Oxidation process plays an important role in producing sufficiently strong ferrous pellets for blast furnace, and the oxidation behavior of pellet feed greatly affects the quality of pellets. As a supplementary research to earlier published work, the present study fixes its particular attention on the fundamental oxidation behavior of a high FeO South African chromite concentrate in comparison to that of typical magnetite concentrate using differential scanning calorimetry, X-ray diffraction analysis, and thermogravimetry at various temperatures ranging from 473 K to 1273 K (200 °C to 1000 °C). The reaction mechanism and phase transformation during the oxidation process of chromite spinel is further explained by thermodynamics calculation performed by FactSage software. Besides, routine laboratory preheating-roasting test of single ore pellets is also conducted to reveal the relevance of oxidizability to the consolidation of pellets. The results show that the chromite spinel possesses much poorer oxidizability than magnetite, usually accompanying complex phase transformations via a preferential nucleation of Fe-rich sesquioxide from the chromite spinel matrix at low temperatures and thereafter the formation of Cr-rich sesquioxide on the substrate of Fe-rich phase at high temperatures. The oxidation of chromite spinel is inferior to that of magnetite from the viewpoint of thermodynamics and dynamic kinetics. Good inherent oxidizability of raw materials is found to have a positive effect on the induration process of pellet.

  6. Physical properties of FeRh alloys: The antiferromagnetic to ferromagnetic transition

    Science.gov (United States)

    Kudrnovský, J.; Drchal, V.; Turek, I.

    2015-01-01

    The electronic, magnetic, thermodynamical, and transport properties of FeRh alloys are studied from first principles. We present a unified approach to the phase stability, an estimate of exchange interactions in various magnetic phases, and transport properties including the effect of temperature which are all based on the same electronic-structure model. Emphasis is put on the transition between the ferromagnetic (FM) and antiferromagnetic (AFM) phases. Such a study is motivated by a recent suggestion of FeRh as a room-temperature antiferromagnetic memory resistor. The theory predicts the order-disorder transformation from the hypothetical disordered bcc phase into ordered B2 phase. Comparison of exchange interactions in the magnetically ordered FM and AFM phases with corresponding spin-disordered counterparts allows us to identify relevant interactions which are precursors of magnetically ordered phases. The most important result is the explanation of a dramatic decrease of the resistivity accompanying the AFM to FM phase transition which is due to the spin disorder present in the system. The study of the anisotropic magnetoresistance in the AFM phase found recently experimentally is extended also to finite temperatures.

  7. Reflectance Spectra of Synthetic Ortho- and Clinoenstatite in the UV, VIS, and IR for Comparison with Fe-poor Asteroids

    Science.gov (United States)

    Markus, Kathrin; Arnold, Gabriele; Hiesinger, Harald; Rohrbach, Arno

    2016-04-01

    Major rock forming minerals like pyroxenes are very common in the solar system and show characteristic absorption bands due to Fe2+ in the VIS and NIR [e.g., 1, 2]. The Fe-free endmember enstatite is also a common mineral on planetary surfaces like asteroids and probably Mercury [3] and a major constituent of meteorites like aubrites [4] and enstatite chondrites [5]. Reflectance spectra of these meteorites as well as the enstatite-rich or generally Fe-poor asteroids like the asteroidal targets of the Esa Rosetta mission (2867) Steins [6] and (21) Lutetia [7] are often featureless in the VIS and NIR lacking the absorption features associated with iron incorporated into the crystal structure of silicates. Fe-bearing orthopyroxenes show diagnostic absorption bands at ˜1 μm and ˜2 μm. While systematic changes in positions and depths of these bands with changes in Fe- and Ca-content of orthopyroxenes have been extensively studied [e.g., 2, 8], almost Fe-free enstatite is so far only spectroscopically investigated by [2]. For a better understanding of these Fe-poor bodies the availability of laboratory spectra of Fe-free silicates as analog materials are crucial but terrestrial samples of enstatite usually contain several mol% of FeO with pure enstatite being extremely rare. For easy availability of larger amounts of pure enstatite we developed a technique for synthesis of enstatite. These enstatite samples can be used as analog materials for laboratory studies for e.g. producing mixtures with other mineral samples. Enstatite has 3 stable polymorphs with clinoenstatite, orthoenstatite, and protoenstatite being stable at low (600° C), and high (>1000° C) temperatures [9]. Orthoenstatite and protoenstatite are orthorhombic, while clinoenstatite is monoclinic. Orthoenstatite is abundant in terrestrial rocks and in meteorites. Clinoenstatite is known from meteorites [5, 9]. Both polymorphs of enstatite therefore exist on the parent bodies of aubrites and enstatite

  8. Paramagnetic properties of Fe-Mn and Fe-V alloys: a DMFT study.

    Science.gov (United States)

    Belozerov, Alexander S; Anisimov, Vladimir I

    2016-09-01

    We calculate magnetic susceptibility of paramagnetic bcc Fe-Mn and Fe-V alloys by two different approaches. The first approach employs the coherent potential approximation (CPA) combined with the dynamical mean-field theory (DMFT). The material-specific Hamiltonians in the Wannier function basis are obtained by density functional theory. In the second approach, we construct supercells modeling the binary alloys and study them using DMFT. Both approaches lead to a qualitative agreement with experimental data. In particular, the decrease of Curie temperature with Mn content and a maximum at about 10 at.% V are well described in units of the Curie temperature of pure iron. In contrast to the Mn impurities, the V ones are found to be antiferromagnetically coupled to Fe atoms. Our calculations for the two-band Anderson-Hubbard model indicate that the antiferromagnetic coupling is responsible for a maximum in the concentration dependence of Curie temperature in Fe-V alloys. PMID:27355416

  9. Paramagnetic properties of Fe-Mn and Fe-V alloys: a DMFT study

    Science.gov (United States)

    Belozerov, Alexander S.; Anisimov, Vladimir I.

    2016-09-01

    We calculate magnetic susceptibility of paramagnetic bcc Fe-Mn and Fe-V alloys by two different approaches. The first approach employs the coherent potential approximation (CPA) combined with the dynamical mean-field theory (DMFT). The material-specific Hamiltonians in the Wannier function basis are obtained by density functional theory. In the second approach, we construct supercells modeling the binary alloys and study them using DMFT. Both approaches lead to a qualitative agreement with experimental data. In particular, the decrease of Curie temperature with Mn content and a maximum at about 10 at.% V are well described in units of the Curie temperature of pure iron. In contrast to the Mn impurities, the V ones are found to be antiferromagnetically coupled to Fe atoms. Our calculations for the two-band Anderson-Hubbard model indicate that the antiferromagnetic coupling is responsible for a maximum in the concentration dependence of Curie temperature in Fe-V alloys.

  10. Structural variety beyond appearance: high-pressure phases of CrB4 in comparison with FeB4.

    Science.gov (United States)

    Zhang, Yunkun; Wu, Lailei; Wan, Biao; Zhao, Yan; Gao, Rui; Li, Zhiping; Zhang, Jingwu; Gou, Huiyang; Mao, Ho-kwang

    2016-01-28

    Employing particle swarm optimization (PSO) combined with first-principles calculations, we systemically studied high-pressure behaviors of hard CrB4. Our predictions reveal a distinct structural evolution under pressure for CrB4 despite having the same initial structure as FeB4. CrB4 is found to adopt a new P2/m structure above 196 GPa, another Pm structure at a pressure range of 261-294 GPa and then a Pmma structure beyond 294 GPa. Instead of puckering boron sheets in the initial structure, the high-pressure phases have planar boron sheets with different motifs upon compression. Comparatively, FeB4 prefers an I41/acd structure over 48 GPa with tetrahedron B4 units and a P213 structure above 231 GPa having equilateral triangle B3 units. Significantly, CrB4 exhibits persistent metallic behavior in contrast with the semiconducting features of FeB4 upon compression. The varied pressure response of hard tetraborides studied here is of importance for understanding boron-rich compounds and designing new materials with superlative properties. PMID:26692374

  11. Microstructure evolution in austenitic Fe-Cr-Ni alloys irradiated with rotons: comparison with neutron-irradiated microstructures

    Science.gov (United States)

    Gan, J.; Was, G. S.

    2001-08-01

    Irradiation-induced microstructures of high purity and commercial purity austenitic stainless steels were investigated using proton-irradiation. For high purity alloys, Fe-20Cr-9Ni (HP 304 SS), Fe-20Cr-24Ni and Ni-18Cr-9Fe were irradiated using 3.2 MeV protons between 300°C and 600°C at a dose rate of 7×10 -6 dpa/ s to doses up to 3.0 dpa. The commercial purity alloys, CP 304 SS and CP 316 SS were irradiated at 360°C to doses between 0.3 and 5.0 dpa. The dose, temperature and composition dependence of the number density and size of dislocation loops and voids were characterized. The changes in yield strength due to irradiation were estimated from Vickers hardness measurements and compared to calculations using a dispersed-barrier-hardening (DBH) model. The dose and temperature dependence of proton-irradiated microstructure (loops, voids) and the irradiation hardening are consistent with the neutron-data trend. Results indicate that proton-irradiation can accurately reproduce the microstructure of austenitic alloys irradiated in LWR cores.

  12. Coupled Simulations of Texture Evolution during Deformation and Recrystallization of FCC and BCC Metals

    Energy Technology Data Exchange (ETDEWEB)

    Radhakrishnan, Balasubramaniam [ORNL; Gorti, Sarma B [ORNL

    2008-01-01

    Thermo-mechanical processing to produce optimum grain structure and texture is key to the successful utilization of commercial aluminum alloys and steels as sheet products. Several modeling techniques have been developed in the past with a reasonably good predictive capability for bulk deformation textures. However, prediction of texture evolution during recrystallization remains very challenging because of uncertainties involved in predicting the mechanisms that lead to nuclei formation and crystallographic orientations of the nuclei, and the uncertainties involved in predicting the grain boundary properties that determine the growth kinetics of the nuclei. We present some of our recent work in modeling the recrystallization textures following hot deformation in polycrystalline BCC and FCC metals.

  13. Superconductivity and the b.c.c. to A-15 transformation in Nb-Au alloys

    International Nuclear Information System (INIS)

    Nb-Au alloys near the composition Nb3Au can be quenched from the high temperature α solid solution phase field, retaining the b.c.c. structure. Results are reported on their superconducting, mechanical and physical properties as a function of composition. Short low temperature anneals transform these materials to the equilibrium A-15 structure with Tsub(c) up to 11 K. Results are reported on the superconducting and physical properties of the transformed A-15 structure materials and the way in which the properties of the transformed materials are affected by annealing temperature and time is described. (author)

  14. Simulation of He embrittlement at grain boundaries in bcc transition metals

    Science.gov (United States)

    Suzudo, Tomoaki; Yamaguchi, Masatake

    2015-10-01

    To investigate what atomic properties largely determine vulnerability to He embrittlement at grain boundaries (GB) of bcc metals, we introduce a computational model composed of first principles density functional theory and a He segregation rate theory model. Predictive calculations of He embrittlement at the first wall of the future DEMO fusion concept reactor indicate that variation in the He embrittlement originated not only from He production rate related to neutron irradiation, but also from the He segregation energy at the GB that has a systematic trend in the periodic table.

  15. Study of BCC and FCC crystal atomic structure under instant plastic deformation

    International Nuclear Information System (INIS)

    Evolution of atomic structure of BCC and FCC crystals under conditions of pulsed external loads and great plastic deformations on the basis of computerized experiments is studied. Deformation of crystals was carried out stage-by-stage up to 32%. The results of computerized experiments showed that by instantaneous external loads plastic deformation, depending on its stage, may proceed either on the account of partial dislocations motion, or on account of twinning , or by means of atomic planes turn and shift. Regularities of the system potential energy turn angle of atomic planes change in dependence on the value of the crystal plastic deformation are determined

  16. Atomic model of liquid pure Fe

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Using a θ-θX-ray diffractometer, the liquid structure of pure Fewas investigated and the diffraction intensity, structure factor, pair distribution function as well as the coordination number and atomic distance were obtained. The experimental results showed that there was also a pre-peak on the curve of the structure factor of liquid pure Fe. The pre-peak is a mark of medium-range order in melts. According to the characteristics of pre-peak, an atomic model of liquid pure Fe is constructed, namely, the structure of liquid pure Fe is a combination of clusters consisting of bcc cells with shared vertexes and other atoms with random dense atom distribution.

  17. Subseasonal variability and predictability of the Arctic Oscillation/North Atlantic Oscillation in BCC_AGCM2.2

    Science.gov (United States)

    Zuo, Jinqing; Ren, Hong-Li; Wu, Jie; Nie, Yu; Li, Qiaoping

    2016-09-01

    The subseasonal variability and predictability of the Arctic Oscillation/North Atlantic Oscillation (AO/NAO) is evaluated using a full set of hindcasts generated from the Beijing Climate Center Atmospheric General Circulation Model version 2.2 (BCC_AGCM2.2). It is shown that the predictability of the monthly mean AO/NAO index varies seasonally, with the highest predictability during winter (December-March) and the lowest during autumn (August-November), with respect to both observations and BCC_AGCM2.2 results. As compared with the persistence prediction skill of observations, the model skillfully predicts the monthly mean AO/NAO index with a one-pentad lead time during all winter months, and with a lead time of up to two pentads in December and January. During winter, BCC_AGCM2.2 exhibits an acceptable skill in predicting the daily AO/NAO index of ∼9 days, which is higher than the persistence prediction skill of observations of ∼4 days. Further analysis suggests that improvements in the simulation of storm track activity, synoptic eddy feedback, and troposphere-stratosphere coupling in the Northern Hemisphere could help to improve the prediction skill of subseasonal AO/NAO variability by BCC_AGCM2.2 during winter. In particular, BCC_AGCM2.2 underestimates storm track activity intensity but overestimates troposphere-stratosphere coupling, as compared with observations, thus providing a clue to further improvements in model performance.

  18. Inherited textures in the bcc phase furnish information about the type of transformation from the fcc phase

    International Nuclear Information System (INIS)

    Drawing annealed cylindric 18/8 Cr Ni steels, which are originally free of textures, produces the transformed phases - hcp and bcc - both showing major texture contributions with increasing stretching of the cylindric specimens. After stretching the original fcc-phase shows two orientations: [100]fcc vertical stroke vertical stroke cylinder axis and [111]fcc vertical stroke vertical stroke cylinder axis, i.e. direction of stress. In both cases the martensitic phase is produced by gliding and shear in the sequence fcc → hcp → bcc by Nishiyama-Wasserman (N-W) or Kurdjumov-Sachs (K-S) transformation in the (111)fcc planes, which enclose a small angle with direction of stress, i.e. cylinder axis. The calculated orientation distributions of the (110)bcc reflex are compared with the distribution measured by neutron diffraction to get information on the bulk material. The special K-S transformation with only 6 (110)bcc orientations shows relatively good agreement with the measured distribution, except at small angles ω between the cylinder axis and the scattering vector. This might be caused by the isotropic fraction of the fcc phase producing an anisotropic (110)bcc orientation distribution. (orig.)

  19. Charged FeC{sub n} clusters: A comparison with TMC{sub n}{sup +}/TMC{sub n}{sup -} (TM = Sc, Ti, V, Co and Zn, n = 1-8) systems

    Energy Technology Data Exchange (ETDEWEB)

    Redondo, Pilar, E-mail: predondo@qf.uva.es [Computacional Chemistry Group, Departamento de Quimica Fisica y Quimica Inorganica, Facultad de Ciencias, Universidad de Valladolid, 47005 Valladolid (Spain); Largo, Laura; Barrientos, Carmen [Computacional Chemistry Group, Departamento de Quimica Fisica y Quimica Inorganica, Facultad de Ciencias, Universidad de Valladolid, 47005 Valladolid (Spain)

    2009-10-16

    The electronic and geometrical structures of the ground and excited states for the linear, fan and cyclic isomers of FeC{sub n}{sup +}andFeC{sub n}{sup -} (n = 1-8) compounds are calculated using the B3LYP method. A comparison of these results with the previously obtained for TMC{sub n}{sup +}/TMC{sub n}{sup -} (TM = Sc, Ti, V, Co and Zn) systems, is carried out. Quartet and sextet states are found the most stables for FeC{sub n}{sup +} clusters. Linear FeC{sub n}{sup -} clusters prefer doublet and quartet ground states, whereas for cyclic and fan isomers the most stables are quartet and sextet ones. n-odd linear, fan, and cyclic FeC{sub n}{sup +} isomers are more stable than adjacent n-even ones. For FeC{sub n}{sup -} clusters the opposite trend is found for linear and fan structures, whereas for cyclic isomers the relative stability decreases along the series. In general linear isomers are the most stable conformations for FeC{sub n}{sup +}/FeC{sub n}{sup -} clusters. Systematic trends of different properties are analyzed for TMC{sub n}{sup +}/TMC{sub n}{sup -} clusters.

  20. A thermodynamic re-modeling of the Co-Fe-Gd system

    Institute of Scientific and Technical Information of China (English)

    WANG Wei; GUO Cuiping; LI Changrong; DU Zhenmin

    2012-01-01

    The Fe-Gd and Co-Fe-Gd systems were optimized by means of the CALPHAD (CALculation of PHAse Diagram) technique.The solution phases,liquid,bcc,fcc and hcp,were described by the substitutional solution model.For the Fe-Gd system,the compounds Fe23Gd6,Fe3Gd and Fe2Gd with no solubility ranges were treated as stoichiometric compounds.According to the CaCu5-type structure of the intermetallic compounds Fe17Gd2,it was reasonable to adopt a three-sulattice model (Fe2,Gd)Gd2Fe15 in the Fe-Gd system,and this model was also adopted as (C02,Fe2,Gd)(Co2,Gd)2 (Co,Fe)15 to describe the compounds (Co,Fe)17Gd2 and (Co,Fe)5Gd in the Co-Fe-Gd ternary system.The other compounds were treated as the line compounds (Co,Fe)mGdn and no ternary compound had been reported in the Co-Fe-Gd system.The thermodynamic description of the Co-Fe and Co-Gd system were taken from literatures.A self-consistent thermodynamic description of the Co-Fe-Gd system was obtained.

  1. Embedded atom computer simulation of lattice distortion and dislocation core structure and mobility in Fe-Cr alloys

    Energy Technology Data Exchange (ETDEWEB)

    Farkas, D.; Schon, C.G.; Lima, M.S.F. de [Virginia Polytechnic Inst., Blacksburg, VA (United States). Dept. of Materials Science and Engineering; Goldenstein, H. [Escola Politecnica USP, Sao Paulo (Brazil). Dept. de Metalurgia

    1996-01-01

    The atomistic structure of dislocation cores of <111> screw dislocations in disordered Fe-Cr b.c.c. alloys was simulated using embedded atom method potentials and molecular statics computer simulation. The mixed Fe-Cr interatomic potentials used were derived by fitting to the thermodynamic data of the disordered system and the measured lattice parameter changes of Fe upon Cr additions. The potentials predict phase separation as the most stable configuration for the central region of the phase diagram. The next most stable situation is the disordered b.c.c. phase. The structure of the screw 1/2 <111> dislocation core was studied using atomistic computer simulation and an improved visualization method for the representation of the resulting structures. The structure of the dislocation core is different from that typical of 1/2 <111> dislocations in pure b.c.c. materials. The core structure in the alloy tends to lose the threefold symmetry seen in pure b.c.c. materials and the stress necessary to initiate dislocation motion increases with Cr content. The mobility of kinks in these screw dislocations was also simulated and it was found that while the critical stress for kink motion in pure Fe is extremely low, it increases significantly with the addition of Cr. The implications of these differences for mechanical behavior are discussed.

  2. Integration and Comparison of Clementine and Lunar Prospector Data: Global Scale Multielement Analysis1 (Fe, Ti, and Th) of the Lunar Surface

    Science.gov (United States)

    Chevrel, S. D.; Pinet, P. C.; Daydou, Y.; Feldman, W. C.

    2002-11-01

    In this paper, we present (1) a statistical analysis, based on a systematic clustering method, of a dataset integrating the global abundance maps of the three elements iron, titanium, and thorium derived from Clementine and Lunar Prospector and (2) a comparison of iron abundances between Clementine and Lunar Prospector. Homogeneous geologic units are compositionally characterized and spatially defined in relation to the major rock types sampled on the Moon. With the lowest abundances of Fe, Ti, and Th found on the Moon, the lunar highland terrains are quite homogeneous with two major large feldspathic units, one being slightly more mafic than the other. Two distinct regions with unique compositions are unambiguously identified: the Procellarum KREEP Terrane (PKT) and the South Pole-Aitken (SPA). The PKT, which includes all the units with Th abundances higher than 3.5 ppm (KREEP-rich materials), is delimited by an almost continuous ringlike unit. In particular, it includes the western nearside maria, except for Mare Humorum. With concentrations in Fe, Ti, and Th enhanced relative to the surrounding highlands, the South Pole-Aitken basin floor represents a large mafic anomaly on the far side, suggesting wide deposits of lower crust and possible mantle materials. However, due to indirect residual latitude effects in the CSR (Clementine spectral reflectance) measurements, iron abundances might have been overestimated in SPA, thus implying that crustal materials, rather than mantle materials, might represent the dominant contributor to the mafic component exposed on the basin floor.

  3. Molecular dynamics simulations of hcp/fcc nucleation and growth in bcc iron driven by uniaxial compression.

    Science.gov (United States)

    Wang, B T; Shao, J L; Zhang, G C; Li, W D; Zhang, P

    2009-12-01

    Molecular dynamics simulations have been performed to study the structural transition in bcc iron under uniaxial strain loading. We found that the transition pressures are less dependent on the crystal orientations, ∼14 GPa for [001], [011], and [111] loadings. However, the pressure interval of a mixed phase for [011] loading is much shorter than loading along other orientations. In addition, the temperature increased amplitude for [001] loading is evidently lower than other orientations. The nucleation and growth of the hcp/fcc phases, and their crystal orientation dependence, were analyzed in detail, where the atom structure was presented by the topological medium-range-order analysis. For [001] compression, the hcp structure occurs first and grows into a laminar morphology in the (011)(bcc) plane with some fcc atoms as an intermediate structure. For loading along [011] and [111] directions, both hcp and fcc structure nucleation and growth along the {110}(bcc) planes are observed; their morphology is also discussed.

  4. Cluster-based composition rule for Laves phase-related BCC solid solution hydrogen storage alloys

    Institute of Scientific and Technical Information of China (English)

    WANG Qing; CHEN Feng; WU Jiang; QIANG Jianbing; DONG Chuang; ZHANG Yao; XU Fen; SUN Lixian

    2006-01-01

    A new cluster line approach for the composition rule of Laves phase-related BCC solid solution hydrogen-storage alloys was presented. The cluster line in a ternary phase diagram refers to a straight composition line linking a specific binary cluster to the third element. In the Laves phase-related BCC solid solution alloy system such as Ti-Cr-V, Ti-Cr tends to form binary Cr2Ti Laves phase while Ti-V and Cr-V to form solid solutions. This Laves phase is characterized by a close-packing icosahedral cluster Cr7Ti6. A cluster line Cr7Ti6-V is then constructed in this system. Alloy rods with a diameter of 3 mm of compositions along this line were prepared by copper-mould suction method. The alloy structure is found to vary with the V contents. Furthermore, the P-C-T measurements indicate that the cluster-line (Cr7Ti6)1-xVx alloys have large hydrogen storage capacities.

  5. Change in the thermophysical properties of BCC iron during isothermal compression

    Science.gov (United States)

    Magomedov, M. N.

    2015-11-01

    Equation of state P( V/ V 0, T) and baric dependences of the thermodynamic properties of bcc iron are obtained using the Mie-Lennard-Jones interatomic pair potential and the Einstein model of a crystal without any adjustable parameters. The calculations performed along two isotherms at 300 and 1500 K from P = 0 to 8000 kbar = 800 GPa (i.e., to V/ V 0 = 0.5) show good agreement with the experimental data. Baric graphical dependences are obtained for the following properties: isothermal bulk modulus B T and B'( P), isochoric specific heat C v and C v ' ( P), isobaric specific heat C p , thermal expansion coefficient α p and α p ' ( P), and specific surface energy of (100) face σ and σ'( P). Analytical approximations are obtained for baric dependences B'( P), α p ( P), and σ'( P). It is shown that, at P → ∞, functions B T ( P) and σ( P) for bcc iron change linearly and function α p ' ( P) tends toward zero.

  6. Influence of orientation on the size effect in bcc pillars with different critical temperatures

    International Nuclear Information System (INIS)

    Research highlights: → Crystallographic orientation has no effect on the stress-strain behavior of bcc micro-and nanopillars. → Size dependence of bcc pillars correlates with the material specific critical temperature. → Dependence on critical temperature shows importance of screw dislocation mobility. → Contribution of screw dislocations is verified by the loading rate dependence of the yield stress and calculated activation volumes. - Abstract: The size effect in body-centered cubic metals is comprehensively investigated through micro/nano-compression tests performed on focused ion beam machined tungsten (W), molybdenum (Mo) and niobium (Nb) pillars, with single slip [2 3 5] and multiple slip [0 0 1] orientations. The results demonstrate that the stress-strain response is unaffected by the number of activated slip systems, indicating that dislocation-dislocation interaction is not a dominant mechanism for the observed diameter dependent yield strength and strain hardening. Furthermore, the limited mobility of screw dislocations, which is different for each material at ambient temperature, acts as an additional strengthening mechanism leading to a material dependent size effect. Nominal values and diameter dependence of the flow stress significantly deviate from studies on face-centered cubic metals. This is demonstrated by the correlation of size dependence with the material specific critical temperature. Activation volumes were found to decrease with decreasing pillar diameter further indicating that the influence of the screw dislocations decreases with smaller pillar diameter.

  7. Co thin film with metastable bcc structure formed on GaAs(111 substrate

    Directory of Open Access Journals (Sweden)

    Minakawa Shigeyuki

    2014-07-01

    Full Text Available Co thin films are prepared on GaAs(111 substrates at temperatures ranging from room temperature to 600 ºC by radio-frequency magnetron sputtering. The growth behavior and the detailed resulting film structure are investigated by in-situ reflection high-energy electron diffraction and X-ray diffraction. In early stages of film growth at temperatures lower than 200 ºC, Co crystals with metastable A2 (bcc structure are formed, where the crystal structure is stabilized through hetero-epitaxial growth. With increasing the film thickness beyond 2 nm, the metastable structure starts to transform into more stable A1 (fcc structure through atomic displacements parallel to the A2{110} close-packed planes. The crystallographic orientation relationship between the A2 and the transformed A1 crystals is A1{111} || A2{110}. When the substrate temperature is higher than 400 ºC, Ga atoms of substrate diffuse into the Co films and a Co-Ga alloy with bcc-based ordered structure of B2 is formed.

  8. Equation of state of bcc-Mo by static volume compression to 410 GPa

    International Nuclear Information System (INIS)

    Unit cell volumes of Mo and Pt have been measured simultaneously to ≈400 GPa by x-ray powder diffraction using a diamond anvil cell and synchrotron radiation source. The body-centered cubic (bcc) phase of Mo was found to be stable up to 410 GPa. The equation of state (EOS) of bcc-Mo was determined on the basis of Pt pressure scale. A fit of Vinet EOS to the volume compression data gave K0 = 262.3(4.6) GPa, K0′ = 4.55(16) with one atmosphere atomic volume V0 = 31.155(24) A3. The EOS was in good agreement with the previous ultrasonic data within pressure difference of 2.5%–3.3% in the multimegabar range, though the EOS of Mo proposed from a shock compression experiment gave lower pressure by 7.2%–11.3% than the present EOS. The agreement would suggest that the Pt pressure scale provides an accurate pressure value in an ultra-high pressure range

  9. Ordering and Magnetism in Fe-Co: Dense Sequence of Ground-State Structures

    Science.gov (United States)

    Drautz, Ralf; Díaz-Ortiz, Alejandro; Fähnle, Manfred; Dosch, Helmut

    2004-08-01

    We discover that Fe-Co alloys develop a series of ordered ground-state structures in addition to the known CsCl-type structure. This new set of structures is found from a combinatorial ground-state search of 1.5×1010 bcc-based structures. The energies of the searched bcc structures are constructed with the cluster expansion method from few first-principles calculations of ordered Fe-Co structures. The set of new ground-state structures is explained from the decay behavior of the cluster expansion coefficients which allows us to identify a simple geometric motif common to all structures. The appearance of these FeCo superstructures offers a broader view of the ordering reactions in bipartite-lattice based binary alloys.

  10. Comparison of Crevice Corrosion of Fe-Based Amorphous Metal and Crystalline Ni-Cr-Mo Alloy

    Energy Technology Data Exchange (ETDEWEB)

    Shan, X; Ha, H; Payer, J H

    2008-07-24

    The crevice corrosion behaviors of an Fe-based bulk metallic glass alloy (SAM1651) and a Ni-Cr-Mo crystalline alloy (C-22) were studied in 4M NaCl at 100 C with cyclic potentiodynamic polarization and constant potential tests. The corrosion damage morphologies, corrosion products and the compositions of corroded surfaces of these two alloys were studied with optical 3D reconstruction, Scanning Electron Microscopy (SEM), Energy Dispersive Spectroscopy (EDS) and Auger Electron Spectroscopy (AES). It was found that the Fe-based bulk metallic glass (amorphous alloy) SAM1651 had a more positive breakdown potential and repassivation potential than crystalline alloy C-22 in cyclic potentiodynamic polarization tests and required a more positive oxidizing potential to initiate crevice corrosion in constant potential test. Once crevice corrosion initiated, the corrosion propagation of C-22 was more localized near the crevice border compared to SAM1651, and SAM1651 repassivated more readily than C-22. The EDS results indicated that the corrosion products of both alloys contained high amount of O and were enriched in Mo and Cr. The AES results indicated that a Cr-rich oxide passive film was formed on the surfaces of both alloys, and both alloys were corroded congruently.

  11. COMPARISON OF DIFFERENT EXTRACTION METHODS REPRESENTING AVAILABLE AND TOTAL CONCENTRATIONS OF Cd, Cu, Fe, Mn and Zn IN SOIL

    Directory of Open Access Journals (Sweden)

    Vladimir Ivezić

    2013-06-01

    Full Text Available Various extraction methods are used to predict plant uptake of trace metals. Most commonly it is total concentration that is used for risk assessment and evaluation of trace metal availability. However, recent studies showed that total concentration is a poor indicator of availability while concentrations in soil solution show good correlation with plant uptake. Present study was conducted on magricultural soils with low levels of trace metals where 45 soil samples were collected from different soil types. The main objective was to compare four different extraction methods and examine how total and reactive (EDTA trace metal concentrations correlate ,with soil solution concentration (in this study determined by water extraction. The samples were analyzed by four extraction methods: strong acid extraction (ultra-pure HNO3 extraction and aqua regia, weak acid extraction by EDTA and the most available fraction, fraction in soil solution, were represented by water extraction (weakest extractant. Five elements were investigated (Cd, Cu, Fe, Mn and Zn. Water extraction significantly correlated with EDTA extraction for Cu, Fe and Mn, while total extraction (HNO3 extraction and aqua regia correlated significantly with water extraction only for Cu. No correlation between water extraction and total extraction confirmed poor role of total concentration as an indicator of availability. EDTA extraction can be used to represent reactive pool of trace metals in soil but it should be also taken with caution when using it to describe available fraction.

  12. Ab-initio study of high temperature lattice dynamics of BCC zirconium (β-Zr) and uranium (γ-U)

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, Partha S., E-mail: parthasarathi13@gmail.com; Arya, A., E-mail: parthasarathi13@gmail.com; Dey, G. K., E-mail: parthasarathi13@gmail.com [Materials Science Division, Bhabha Atomic Research Centre, Mumbai-400085 (India)

    2014-04-24

    Using self consistent ab-initio lattice dynamics calculations, we show that bcc structures of Zr and U phases become stable at high temperature by phonon-phonon interactions. The calculated temperature dependent phonon dispersion curve (PDC) of β-Zr match excellently with experimental PDC. But the calculated PDC for γ-U shows negative phonon frequencies even at solid to liquid transition temperature. We show that this discrepancy is due to an overestimation of instability depth of bcc U phase which is removed by incorporation of spin-orbit coupling in the electronic structure calculations.

  13. Structural origin for the local strong anisotropy in melt-spun Fe-Ga-Tb: Tetragonal nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Tianyu, E-mail: maty@zju.edu.cn [State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Key Laboratory of Novel Materials for Information Technology of Zhejiang Province, Cyrus Tang Center for Sensor Materials and Applications, Zhejiang University, Hangzhou 310027 (China); Ferroic Physics Group, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba 305-0047 (Japan); Hu, Shanshan; Bai, Guohua; Yan, Mi; Lu, Yunhao, E-mail: luyh@zju.edu.cn [State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Key Laboratory of Novel Materials for Information Technology of Zhejiang Province, Cyrus Tang Center for Sensor Materials and Applications, Zhejiang University, Hangzhou 310027 (China); Li, Huiying [Multi-disciplinary Materials Research Center, Frontier Institute of Science and Technology, Xi' an Jiaotong University, Xi' an 710049 (China); Peng, Xiaoling [College of Materials Science and Engineering, China Jiliang University, Hangzhou 310018 (China); Ren, Xiaobing [Ferroic Physics Group, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba 305-0047 (Japan); Multi-disciplinary Materials Research Center, Frontier Institute of Science and Technology, Xi' an Jiaotong University, Xi' an 710049 (China)

    2015-03-16

    Soluting rare earth atoms Tb or Dy into body centered cubic (BCC) Fe-Ga through rapid cooling significantly enhances the magnetostriction due to strong localized magnetocrystalline anisotropy. Origin of the local strong anisotropy, however, awaits comprehensive microstructural investigation. In this letter, formation of tetragonal nanoparticles with c/a ∼ 0.979 has been found in the giant magnetostrictive ribbons Fe{sub 82.89}Ga{sub 16.88}Tb{sub 0.23} due to local symmetry breaking of the BCC lattice using high resolution transmission electronic microscopy. First principal calculations suggest that random replacement of Tb atoms for Fe or Ga in the ordered DO{sub 3} superlattice is beneficial in the formation of such tetragonal symmetry. Exchange couplings between the nearest Tb-Fe or Tb-Tb pairs of the tetragonal nanoparticles might generate strong localized magnetocrystalline anisotropy, leading to extraordinary magnetostriction enhancement.

  14. Direct Comparison of the Performance of a Bio-inspired Synthetic Nickel Catalyst and a [NiFe]-Hydrogenase, Both Covalently Attached to Electrodes

    Energy Technology Data Exchange (ETDEWEB)

    Rodriguez-Macia, Patricia; Dutta, Arnab; Lubitz, Wolfgang; Shaw, Wendy J.; Rudiger, Olaf

    2015-10-12

    The active site of hydrogenases has been a source of inspiration for the development of molecular catalysts. However, direct comparisons between molecular catalysts and enzymes have not been possible because different techniques are used to evaluate both types of catalysts, minimizing our ability to determine how far we’ve come in mimicking the impressive enzymatic performance. Here we directly compare the catalytic properties of the [Ni(PCy2NGly2)2]2+ complex with the [NiFe]-hydrogenase from Desulfobivrio vulgaris Miyazaki F (DvMF) immobilized to a functionalized electrode under identical conditions. At pH=7, the enzyme has higher performance in both activity and overpotential, and is more stable, while at low pH, the molecular catalyst outperforms the enzyme in all respects. The Ni complex also has increased tolerance to CO. This is the first direct comparison of enzymes and molecular complexes, enabling a unique understanding of the benefits and detriments of both systems, and advancing our understanding of the utilization of these bioinspired complexes in fuel cells. AD and WJS acknowledge the Office of Science Early Career Research Program through the US Department of Energy (US DOE), Office of Science, Office of Basic Energy Sciences (BES), and Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle for the US DOE.

  15. Sound velocity of hcp-Fe at high pressure: experimental constraints, extrapolations and comparison with seismic models

    Science.gov (United States)

    Antonangeli, Daniele; Ohtani, Eiji

    2015-12-01

    Determining the sound velocity of iron under extreme thermodynamic conditions is essential for a proper interpretation of seismic observations of the Earth's core but is experimentally challenging. Here, we review techniques and methodologies used to measure sound velocities in metals at megabar pressures, with specific focus on the compressional sound velocity of hexagonal close-packed iron. A critical comparison of literature results, coherently analyzed using consistent metrology (pressure scale, equation of state), allows us to propose reference relations for the pressure and density dependence of the compressional velocity of hexagonal close-packed iron at ambient temperature. This provides a key base line upon which to add complexity, including high-temperature effects, pre-melting effects, effects of nickel and/or light element incorporation, necessary for an accurate comparison with seismic models, and ultimately to constrain Earth's inner core composition.

  16. Atomistic modelling of the Fe-Cr-C system

    Science.gov (United States)

    Wallenius, Janne; Sandberg, Nils; Henriksson, Krister

    2011-08-01

    For the purpose of modelling the impact of carbon on radiation damage phenomena in steels, we have performed an extensive set of first principle calculations on the Fe-Cr-C system. The calculated solution and diffusion enthalpies of carbon in iron and in chromium agree well with experimental data, as do the relative formation energies of mono-carbides, cementite, Hägg and M 23C 6 carbides. Our data further indicate that interstitial carbon is attracted to a solute iron atom in bcc chromium, while the reaction between carbon and a solute chromium atom in bcc iron is repulsive. An empirical potential fitted to data for iron carbides is capable of reproducing melting behaviour of cementite, while the predicted interaction with point defects agrees less well with DFT data than a potential recently published by Hepburn and Ackland.

  17. High temperature x ray diffraction determination of the body-centered-cubic-face-centered-cubic transformation temperature in (Fe{sub 70}Ni{sub 30}){sub 88}Zr{sub 7}B{sub 4}Cu{sub 1} nanocomposites

    Energy Technology Data Exchange (ETDEWEB)

    Ipus, J. J.; McHenry, M. E. [Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213 (United States); Herre, P. [Institute for Metallic Materials, IFW Dresden, Helmholtzstrasse 20, Dresden D-01069 (Germany); Ohodnicki, P. [National Energy Technology Laboratory, U.S. Department of Energy, Pittsburgh, Pennsylvania 15236 (United States)

    2012-04-01

    In situ high-temperature x ray diffraction and magnetization measurements were performed on a melt-spun (Fe{sub 70}Ni{sub 30}){sub 88}Zr{sub 7}B{sub 4}Cu{sub 1} amorphous alloy to follow its structural evolution. At 728 K, a bcc-FeNi phase was observed as the primary crystallization product followed by transformation to an fcc phase {approx}773 K. During cooling to room temperature, the fcc-to-bcc transformation was not observed, and the metastable fcc-NiFe phase was retained at room temperature.

  18. Electrodeposited NiCoFe films from electrolytes with different Fe ion concentrations

    Energy Technology Data Exchange (ETDEWEB)

    Kockar, Hakan, E-mail: hkockar@balikesir.edu.tr [Balikesir Universitesi, Fen Edebiyat Fakultesi, Fizik Bolumu, Cagıs Yerleskesi, 10145 Balikesir (Turkey); Demirbas, Ozen, E-mail: ozendemirbas@hotmail.com [Balikesir Universitesi, Fen Edebiyat Fakultesi, Fizik Bolumu, Cagıs Yerleskesi, 10145 Balikesir (Turkey); Kuru, Hilal, E-mail: htopcu@balikesir.edu.tr [Balikesir Universitesi, Fen Edebiyat Fakultesi, Fizik Bolumu, Cagıs Yerleskesi, 10145 Balikesir (Turkey); Alper, Mursel, E-mail: malper@uludag.edu.tr [Uludag Universitesi, Fen Edebiyat Fakultesi, Fizik Bolumu, 16059 Gorukle, Bursa (Turkey); Karaagac, Oznur, E-mail: karaagac@balikesir.edu.tr [Balikesir Universitesi, Fen Edebiyat Fakultesi, Fizik Bolumu, Cagıs Yerleskesi, 10145 Balikesir (Turkey); Haciismailoglu, Murside, E-mail: msafak@uludag.edu.tr [Uludag Universitesi, Fen Edebiyat Fakultesi, Fizik Bolumu, 16059 Gorukle, Bursa (Turkey); Ozergin, Ercument, E-mail: ercumentz@yahoo.com [Balikesir Universitesi, Fen Edebiyat Fakultesi, Fizik Bolumu, Cagıs Yerleskesi, 10145 Balikesir (Turkey)

    2014-06-01

    Ternary NiCoFe films, relating their magnetic and magnetoresistance properties with film composition, and the corresponding crystal structure were investigated in terms of different Fe ion concentrations in the electrolyte. The current–time transients were recorded to control the growth of proper films. The film composition by energy dispersive X-ray spectroscopy revealed that as the Fe ion concentration in the electrolyte was increased, the Fe and Co contents in the films increased and Ni content decreased. From the structural analysis by X-ray diffraction, all films had a face-centred cubic structure and, no reflection from body-centred cubic (bcc) Fe was existed in all samples due to <12 at% Fe. The saturation magnetisation increased from 865 emu/cm{sup 3} to 1080 emu/cm{sup 3} and the coercivities decreased from 60 Oe to 13 Oe with increasing Fe and Co contents and decreasing Ni content in the films. All NiCoFe films showed anisotropic magnetoresistance. The longitudinal magnetoresistance magnitudes decreased from 6.3% to 2.2% with increasing Fe and Co contents and decreasing Ni in the films while the magnitudes of transverse magnetoresistance stayed almost constant at ∼5.0%. The variations in magnetic and magnetoresistive properties related to the crystal structure were attributed to the compositional changes caused by the variation of the Fe ion concentration in the electrolyte. - Highlights: • Structural and magnetic properties of electrodeposited NiCoFe films were studied. • The Fe and Co increased and Ni decreased with increasing Fe concentration. • All films had a face-centred cubic structure irrespective of the film content. • The M{sub s} increased and H{sub c} decreased with the change of film content. • All films showed AMR.

  19. Study of loop-loop and loop-edge dislocation interactions in bcc iron

    DEFF Research Database (Denmark)

    Osetsky, Y.N.; Bacon, D.J.; Gao, F.;

    2000-01-01

    Recent theoretical calculations and atomistic computer simulations have shown that one-dimensional glissile clusters of self-interstitial atoms (SIAs) play an important role in the evolution of microstructure in metals and alloys under cascade damage conditions. Recently, it has been proposed...... that the evolution of heterogeneities such as dislocation decoration and rafts has serious impacts on the mechanical properties on neutron-irradiated metals. In the present work, atomic-scale computer modelling (ASCM) has been applied to study the mechanisms for the formation of such microstructure in bcc iron...... of dislocation loops below the extra half-plane of edge dislocations. The interaction energies between loops and between an edge dislocation and loops has been calculated as a function of distance using ASCM and the results for long-range interactions are in good agreement with the results of isotropic...

  20. Further discussion of orientation relationships, surface reliefs and FCC-BCC transformations in steels

    Energy Technology Data Exchange (ETDEWEB)

    Dahmen, U. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials and Molecular Research Division; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Mineral Engineering

    1981-04-01

    In response to a recent discussion in this journal concerning tent-shaped surface-relief effects and the mechanism of formation of Widmanstätten ferrite and lower bainite, it was shown that Bhadeshia's (1) explanation of surface reliefs is in error. A degeneracy of the fcc → hcp type does not exist for an fcc → bcc transformation. Based on a distinction between the symmetries of the matrix, the transformation product and the strain (5), a general rule was derived for the occurrence of the type of crystallographic degeneracies described by Bhadeshia. The present paper confirmed Aaronson's (4) contention that the transformation is not shear-like (martensitic) in nature but diffusion controlled. Finally, it was argued, however, that the formal treatment of diffusional transformations may involve a shear.

  1. Interactions of foreign interstitial and substitutional atoms in bcc iron from ab initio calculations

    International Nuclear Information System (INIS)

    C and N atoms are the most frequent foreign interstitial atoms (FIAs), and often incorporated into the surface layers of steels to enhance their properties by thermochemical treatments. Al, Si, Ti, V, Cr, Mn, Co, Ni, Cu, Nb and Mo are the most common alloying elements in steels, also can be called foreign substitutional atoms (FSAs). The FIA and FSA interactions play an important role in the diffusion of C and N atoms, and the microstructures and mechanical properties of surface modified layers. Ab initio calculations based on the density functional theory are carried out to investigate FIA interactions with FSA in ferromagnetic bcc iron. The FIA–FSA interactions are analyzed systematically from five aspects, including interaction energies, density of states (DOS), bond populations, electron density difference maps and local magnetic moments

  2. The effect of hydrogen on the electronic structure of kink in bcc iron

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The electronic structures of kinks in the [100](010) and 1/2[111](-110) edge dislocations in bcc iron containing hydrogen are investigated by means of the first-principles DMol method and the discrete variational method.The effects of hydrogen on the kinks are discussed.The results show that hydro-gen forms weak bonding states with its neighboring host atoms,and since hydrogen draws charge from its neighboring host atoms,the interactions between most of the host atoms are weakened com-pared with those of the corresponding atomic pairs in the clean kinks.This indicates that the migration of kink,i.e.the motion of dislocation,is easier in the doping hydrogen kink than in the clean kink,which may be the solid solution softening effect resulting from the impurity hydrogen.

  3. Experience and BCC subtypes as determinants of MAL-PDT response: preliminary results of a national Brazilian project.

    Science.gov (United States)

    Ramirez, Dora P; Kurachi, Cristina; Inada, Natalia M; Moriyama, Lilian T; Salvio, Ana G; Vollet Filho, José D; Pires, Layla; Buzzá, Hilde H; de Andrade, Cintia Teles; Greco, Clovis; Bagnato, Vanderlei S

    2014-03-01

    Non-melanoma skin cancer is the most prevalent cancer type in Brazil and worldwide. Photodynamic therapy (PDT) is a noninvasive technique with excellent cosmetic outcome and good curative results, when used for the initial stages of skin cancer. A Brazilian program was established to determine the efficacy of methyl aminolevulinate (MAL)-PDT, using Brazilian device and drug. The equipment is a dual device that combines the photodiagnosis, based on widefield fluorescence, and the treatment at 630nm. A protocol was defined for the treatment of basal cell carcinoma with 20% MAL cream application. The program also involves the training of the medical teams at different Brazilian regions, and with distinct facilities and previous PDT education. In this report we present the partial results of 27 centers with 366 treated BCC lesions in 294 patients. A complete response (CR) was observed in 76.5% (280/366). The better response was observed for superficial BCC, with CR 160 lesions (80.4%), when compared with nodular or pigmented BCC. Experienced centers presented CR of 85.8% and 90.6% for superficial and nodular BCC respectively. A high influence of the previous doctor experience on the CR values was observed, especially due to a better tumor selection.

  4. Interaction of He and He–V clusters with self-interstitials and dislocations defects in bcc Fe

    Energy Technology Data Exchange (ETDEWEB)

    Terentyev, Dmitry, E-mail: dterenty@sckcen.be [SCK-CEN, Nuclear Material Science Institute, Boeretang 200, B-2400 Mol (Belgium); Anento, Napoleón; Serra, Anna [Department Matemàtica Aplicada III, E.T.S. Enginyeria de Camins, Universitat Politècnica de Catalunya, Jordi Girona 1-3, 08034 Barcelona (Spain); Ortiz, C.J. [Laboratorio Nacional de Fusión por Confinamiento Magnético, CIEMAT, 28040 Madrid (Spain); Zhurkin, E.E. [Department of Experimental Nuclear Physics K-89, Institute of Physics, Nanotechnology and Telecommunications, St. Petersburg State Polytechnical University, 29 Polytekhnicheskaya str., 195251 St. Petersburg (Russian Federation)

    2015-03-15

    The understanding of helium effects in synergy with radiation damage is crucial for the development of structural steels for fusion applications. Recent investigations in ultra-pure iron, taken as a basic model, have shown a drastic impact of dual beam (helium and iron) exposure on the accumulation of radiation-induced dislocation loops in terms of strong bias towards a{sub 0}/2〈1 1 1〉 loops, while a{sub 0}〈1 0 0〉 loops are mostly observed upon iron ion beam. In this work we perform a series of atomistic studies to rationalize possible mechanisms through which He could affect the evolution of microstructure and bias the population of a{sub 0}/2〈1 1 1〉 loops. It is shown that He atoms are dragged by gliding a{sub 0}/2〈1 1 1〉 loops. This strongly suppresses loop diffusivity and in turn it prohibits the mutual interaction of a{sub 0}/2〈1 1 1〉 loops, being prerequisite of the formation of a{sub 0}〈1 0 0〉 loops, as well as it reduces the disappearance of a{sub 0}/2〈1 1 1〉 loops at sinks. A scenario for the microstructural evolution in the single- and dual-beam conditions is discussed.

  5. Interaction of He and He-V clusters with self-interstitials and dislocations defects in bcc Fe

    OpenAIRE

    Terentyev, Dimitry; Anento Moreno, Napoleón; Serra Tort, Ana María; Ortiz, C. J.; Zhurkin, E. E.

    2015-01-01

    The understanding of helium effects in synergy with radiation damage is crucial for the development of structural steels for fusion applications. Recent investigations in ultra-pure iron, taken as a basic model, have shown a drastic impact of dual beam (helium and iron) exposure on the accumulation of radiation-induced dislocation loops in terms of strong bias towards a(0)/2 loops, while a(0) loops are mostly observed upon iron ion beam. In this work we perform a series of atom...

  6. Interaction of He and He-V clusters with self-interstitials and dislocations defects in bcc Fe

    Science.gov (United States)

    Terentyev, Dmitry; Anento, Napoleón; Serra, Anna; Ortiz, C. J.; Zhurkin, E. E.

    2015-03-01

    The understanding of helium effects in synergy with radiation damage is crucial for the development of structural steels for fusion applications. Recent investigations in ultra-pure iron, taken as a basic model, have shown a drastic impact of dual beam (helium and iron) exposure on the accumulation of radiation-induced dislocation loops in terms of strong bias towards a0/2 loops, while a0 loops are mostly observed upon iron ion beam. In this work we perform a series of atomistic studies to rationalize possible mechanisms through which He could affect the evolution of microstructure and bias the population of a0/2 loops. It is shown that He atoms are dragged by gliding a0/2 loops. This strongly suppresses loop diffusivity and in turn it prohibits the mutual interaction of a0/2 loops, being prerequisite of the formation of a0 loops, as well as it reduces the disappearance of a0/2 loops at sinks. A scenario for the microstructural evolution in the single- and dual-beam conditions is discussed.

  7. Bonding Character and Formation Energy of Point Defects of He and Vacancy on (001) Surface of bcc Iron by First Principle Calculations

    Institute of Scientific and Technical Information of China (English)

    Jun CAI; Daogang LU

    2013-01-01

    The structure and energy of He impurities and vacancy on (001) surface of bcc iron are investigated by an ab initio method.Three cases for stabilities of a He atom at the surface are found: some of He atoms at surface atomic layers (SAL) relax into vacuum gap; some of surface He atoms at octahedral interstitial site relax into more stable tetrahedral interstitial site; some of surface He atoms still stay at tetrahedral interstitial site.The un-stability of the He atom at the surface system can be explained by deformation mechanism of charge densities and electronic densities of states.It is found that formation energy of the point defects from the topmost SAL to bulk-like atomic layer increase gradually,for example,the formation energies of a monovacancy at the first five topmost SALs are equal to 0.33,1.56,2.04,2.02 and 2.11 eV,respectively.The magnetic moments of Fe atoms in the surface atomic layers are also calculated.

  8. In vivo detection of basal cell carcinoma: comparison of a reflectance confocal microscope and a multiphoton tomograph

    Science.gov (United States)

    Ulrich, Martina; Klemp, Marisa; Darvin, Maxim E.; König, Karsten; Lademann, Jürgen; Meinke, Martina C.

    2013-06-01

    The standard diagnostic procedure for basal cell carcinoma (BCC) is invasive tissue biopsy with time-consuming histological examination. To reduce the number of biopsies, noninvasive optical methods have been developed providing high-resolution skin examination. We present direct comparison of a reflectance confocal microscope (RLSM) and a multiphoton tomograph (MPT) for BCC diagnosis. Both systems are applied to nine patients prior to surgery, and the results are analyzed, including histological results. Both systems prove suitable for detecting typical characteristics of BCC in various stages. The RLSM allows large horizontal overview images to be obtained, enabling the investigator to find the regions of interest quickly, e.g., BCC nests. Elongated cells and palisading structures are easily recognized using both methods. Due to the higher resolution, changes in nucleus diameter or cytoplasm could be visualized with the MPT. Therefore, the nucleus diameter, nucleus/cytoplasm ratio, and cell density are estimated for normal and BCC cells using the MPT. The nucleus of elongated BCC cells is significantly longer than other measured normal skin cells, whereas the cell density and nucleus/cytoplasm ratio of BCC cannot be significantly distinguished from granular cells.

  9. Genome-scale comparison and constraint-based metabolic reconstruction of the facultative anaerobic Fe(III-reducer Rhodoferax ferrireducens

    Directory of Open Access Journals (Sweden)

    Daugherty Sean

    2009-09-01

    Full Text Available Abstract Background Rhodoferax ferrireducens is a metabolically versatile, Fe(III-reducing, subsurface microorganism that is likely to play an important role in the carbon and metal cycles in the subsurface. It also has the unique ability to convert sugars to electricity, oxidizing the sugars to carbon dioxide with quantitative electron transfer to graphite electrodes in microbial fuel cells. In order to expand our limited knowledge about R. ferrireducens, the complete genome sequence of this organism was further annotated and then the physiology of R. ferrireducens was investigated with a constraint-based, genome-scale in silico metabolic model and laboratory studies. Results The iterative modeling and experimental approach unveiled exciting, previously unknown physiological features, including an expanded range of substrates that support growth, such as cellobiose and citrate, and provided additional insights into important features such as the stoichiometry of the electron transport chain and the ability to grow via fumarate dismutation. Further analysis explained why R. ferrireducens is unable to grow via photosynthesis or fermentation of sugars like other members of this genus and uncovered novel genes for benzoate metabolism. The genome also revealed that R. ferrireducens is well-adapted for growth in the subsurface because it appears to be capable of dealing with a number of environmental insults, including heavy metals, aromatic compounds, nutrient limitation and oxidative stress. Conclusion This study demonstrates that combining genome-scale modeling with the annotation of a new genome sequence can guide experimental studies and accelerate the understanding of the physiology of under-studied yet environmentally relevant microorganisms.

  10. Comparison of Deferoxamine, Activated Charcoal, and Vitamin C in Changing the Serum Level of Fe in Iron Overloaded Rats

    Directory of Open Access Journals (Sweden)

    Reza Ghafari

    2014-02-01

    Full Text Available Background: Iron is an essential mineral for normal cellular physiology but its overload can lead to cell injury. For many years, deferoxamine injection has been used as an iron chelator for treatment of iron overload. The aim of this study is to compare oral deferoxamine, activated charcoal, and vitamin C, as an absorbent factor of Fe, in changing the serum level of iron in iron overload rats. Methods: In this experimental study, all groups were administered 150 mg iron dextran orally by gavage. After eight hours, rats in the first group received oral deferoxamine while those in the second and third groups received oral activated charcoal 1 mg/kg and oral vitamin C 150 mg, respectively. Then, serum levels of iron ware measured in all rats. Results: The mean serum level of iron in rats that received oral deferoxamine was 258.11±10.49 µg/dl, whereas mean levels of iron in charcoal and vitamin C groups were 380.88±11.21 µg/dl and 401.22±13.28 µg/dl, respectively. None of the measurements were within safety limits of serum iron. Conclusion: It seems that oral deferoxamine per se may not help physicians in the management of cases presented with iron toxicity. Activated charcoal did not reduce serum iron significantly in this study and further investigations may be warranted to assess the potential clinical utility of its mixture with oral deferoxamine as an adjunct in the clinical management of iron ingestions.

  11. Ethylbenzene dehydrogenation over Mg3Fe0.5−xCoxAl0.5 catalysts derived from hydrotalcites: Comparison with Mg3Fe0.5−yNiyAl0.5 catalysts

    KAUST Repository

    Atanda, Luqman A.

    2011-04-01

    A series of Mg3Fe0.5-xCoxAl0.5 (x = 0-0.5) catalysts were prepared from hydrotalcite precursors and their activities in the dehydrogenation of ethylbenzene were compared with those of a series of Mg3Fe0.5-yNiyAl0.5 (y = 0-0.5) catalysts also derived from hydrotalcite. The hydrotalcites prepared by co-precipitation were calcined at 550 °C to the mixed oxides with a high surface area of 150-240m2gcat-1; they were composed of Mg(Fe,Me,Al)O periclase and Mg(Me)(Fe,Al)2O4 spinel (Me = Co or Ni). Bimetallic Fe3+-Co2+ system showed a synergy, i.e., an increase in the activity, whereas Fe3+-Ni2+ bimetallic system showed no synergy. The high styrene yield was obtained on Mg 3Fe0.1Co0.4Al0.5; however, a large substitution of Fe3+ with Co2+ caused a decrease in styrene selectivity along with coking on the catalysts, due to an isolation of CoOx on the catalyst surface. The highest yield as well as the highest selectivity for styrene production was obtained at x = 0.25 at time on stream of 30 min. The coprecipitation at pH = 10.0 and the composition of Mg3Fe0.25Co0.25Al0.5 were the best for preparing the active catalyst. This is partly due to the formation of a good hydrotalcite structure. On this catalyst, the active Fe3+ species was reduced at a low temperature by the Fe3+-Co2+ bimetal formation, leading to a high activity. Simultaneously, the amount of reducible Fe3+ was the smallest, resulting in a high stability of the active Fe3+ species. It is likely that the dehydrogenation was catalyzed by the reduction-oxidation between Fe3+ and Fe2+ and that Co2+ assisted the reduction-oxidation by forming Fe 3+-Co2+ (1/1) bimetallic active species. © 2011 Elsevier B.V. All rights reserved.

  12. Nature of the interfaces between the constituent phases in the high entropy alloy CoCrCuFeNiAl

    International Nuclear Information System (INIS)

    The interfaces between the phase separated regions in the dendritic grains of laser-deposited samples of the high entropy alloy CoCrCuFeNiAl have been studied using aberration-corrected analytical (scanning) transmission electron microscopy ((S)TEM). The compositional variations have been determined using energy dispersive x-ray spectroscopy (EDS) in (S)TEM. It was found that between B2, consisting mainly of Al, Ni, Co, and Fe, and disordered bcc phase, consisting mainly of Cr and Fe, there is a transition region, approximately 1.5 nm in width, over which the chemical composition changes from the B2 to that of the bcc phase. The crystal structure of this interfacial region is also B2, but with very different sublattice occupancy than that of the adjacent B2 compound. The structural aspects of the interface between the ordered B2 phase and the disordered bcc phase have been characterized using high angle annular dark-field (HAADF) imaging in STEM. It has been determined that the interfaces are essentially coherent, with the lattice parameters of the two B2 regions and the disordered bcc phase being more or less the same, the uncertainty arising from possible relaxations from the proximity of the surfaces of the thin foils used in imaging of the microstructures. Direct observations show that there is a planar continuity between all three constituent phases. - Highlights: • In the dendritic grains, there are two dominant phases, one with the ordered B2 structure, and the other disordered bcc. • From the intensity ratios in HAADF, the B2 phase appears to have a stoichiometry of the form Al(Ni, Co, and Fe). • Energy dispersive x-ray spectroscopy reveals the presence of an ordered interface transition region between the two phases. • Nanodiffraction in the Titan shows that the interface region is also ordered with the B2 crystal structure based on C

  13. Cu clustering stage before the crystallization in Fe-Si-B-Nb-Cu amorphous alloys

    DEFF Research Database (Denmark)

    Ohnuma, M.; Hono, K.; Onodera, H.;

    1999-01-01

    -enriched clusters. The average diameter and interparticle distance of the Cu-enriched clusters have also been estimated by SANS. An exothermic reaction is observed above the Curie Temperature in the DSC curves of the Fe-Si-B-Nb-Cu alloys. The onset temperature of the exothermic reaction is shifted to lower...... crystallization reaction. The number of the clusters estimated by 3DAP is large enough to provide heterogeneous nucleation sites to all bcc/D0(3) Fe-Si crystals which appear at higher temperatures. This fact indicates that the distribution of nanocrystalline Fe-Si is strongly affected by that of the Cu...

  14. Comparison on cellular mechanisms of iron and cadmium accumulation in rice: prospects for cultivating Fe-rich but Cd-free rice.

    Science.gov (United States)

    Gao, Lei; Chang, Jiadong; Chen, Ruijie; Li, Hubo; Lu, Hongfei; Tao, Longxing; Xiong, Jie

    2016-12-01

    Iron (Fe) is essential for rice growth and humans consuming as their staple food but is often deficient because of insoluble Fe(III) in soil for rice growth and limited assimilation for human bodies, while cadmium (Cd) is non-essential and toxic for rice growth and humans if accumulating at high levels. Over-accumulated Cd can cause damage to human bodies. Selecting and breeding Fe-rich but Cd-free rice cultivars are ambitious, challenging and meaningful tasks for researchers. Although evidences show that the mechanisms of Fe/Cd uptake and accumulation in rice are common to some extent as a result of similar entry routes within rice, an increasing number of researchers have discovered distinct mechanisms between Fe/Cd uptake and accumulation in rice. This comprehensive review systematically elaborates and compares cellular mechanisms of Fe/Cd uptake and accumulation in rice, respectively. Mechanisms for maintaining Fe homeostasis and Cd detoxicification are also elucidated. Then, effects of different fertilizer management on Fe/Cd accumulation in rice are discussed. Finally, this review enumerates various approaches for reducing grain Cd accumulation and enhancing Fe content in rice. In summary, understanding of discrepant cellular mechanisms of Fe/Cd accumulation in rice provides guidance for cultivating Fe-fortified rice and has paved the way to develop rice that are tolerant to Cd stress, aiming at breeding Fe-rich but Cd-free rice.

  15. Comparison on cellular mechanisms of iron and cadmium accumulation in rice: prospects for cultivating Fe-rich but Cd-free rice.

    Science.gov (United States)

    Gao, Lei; Chang, Jiadong; Chen, Ruijie; Li, Hubo; Lu, Hongfei; Tao, Longxing; Xiong, Jie

    2016-12-01

    Iron (Fe) is essential for rice growth and humans consuming as their staple food but is often deficient because of insoluble Fe(III) in soil for rice growth and limited assimilation for human bodies, while cadmium (Cd) is non-essential and toxic for rice growth and humans if accumulating at high levels. Over-accumulated Cd can cause damage to human bodies. Selecting and breeding Fe-rich but Cd-free rice cultivars are ambitious, challenging and meaningful tasks for researchers. Although evidences show that the mechanisms of Fe/Cd uptake and accumulation in rice are common to some extent as a result of similar entry routes within rice, an increasing number of researchers have discovered distinct mechanisms between Fe/Cd uptake and accumulation in rice. This comprehensive review systematically elaborates and compares cellular mechanisms of Fe/Cd uptake and accumulation in rice, respectively. Mechanisms for maintaining Fe homeostasis and Cd detoxicification are also elucidated. Then, effects of different fertilizer management on Fe/Cd accumulation in rice are discussed. Finally, this review enumerates various approaches for reducing grain Cd accumulation and enhancing Fe content in rice. In summary, understanding of discrepant cellular mechanisms of Fe/Cd accumulation in rice provides guidance for cultivating Fe-fortified rice and has paved the way to develop rice that are tolerant to Cd stress, aiming at breeding Fe-rich but Cd-free rice. PMID:27502932

  16. The comparison of microstructure and nanocluster evolution in proton and neutron irradiated Fe-9%Cr ODS steel to 3 dpa at 500 °C

    Science.gov (United States)

    Swenson, M. J.; Wharry, J. P.

    2015-12-01

    A model Fe-9%Cr oxide dispersion strengthened (ODS) steel was irradiated with protons or neutrons to a dose of 3 displacements per atom (dpa) at a temperature of 500 °C, enabling a direct comparison of ion to neutron irradiation effects at otherwise fixed irradiation conditions. The irradiated microstructures were characterized using transmission electron microscopy and atom probe tomography including cluster analysis. Both proton and neutron irradiations produced a comparable void and dislocation loop microstructure. However, the irradiation response of the Ti-Y-O oxide nanoclusters varied. Oxides remained stable under proton irradiation, but exhibited dissolution and an increase in Y:Ti composition ratio under neutron irradiation. Both proton and neutron irradiation also induced varying extents of Si, Ni, and Mn clustering at existing oxide nanoclusters. Protons are able to reproduce the void and loop microstructure of neutron irradiation carried out to the same dose and temperature. However, since nanocluster evolution is controlled by both diffusion and ballistic impacts, protons are rendered unable to reproduce the nanocluster evolution of neutron irradiation at the same dose and temperature.

  17. Comparison of the local structures of Ca0.82La0.18FeAs2 and Ba0.64K0.36Fe2As2 pnictide superconductors using atomic pair distribution function analysis

    Science.gov (United States)

    Joseph, Boby; Iadecola, Antonella; Bernasconi, Andrea; Rispoli, Pasquale; Demitri, Nicola; Xing, Xiangzhuo; Zhou, Wei; Shi, Zhixiang

    2015-09-01

    A comparative local structure study of pnictide superconductors Ca0.82La0.18FeAs2 (112-type, Tc∼ 40 K) and Ba0.64K0.36Fe2As2 (122-type, Tc∼ 37 K), using room temperature x-ray total scattering measurements is reported. The Fe-As superconducting active layer is found to be globally similar in both the systems consisting of edge-sharing FeAs4/4 tetrahedra as in all the iron-pnictide superconductors discovered so far. Although optimally superconducting, the active layer in these compounds is found to sustain a large local inhomogeneity. These results thus imply that a nanoscopic manipulation of the Fe-As active layer, rather than its isotropic structural tuning, is the key parameter to control the superconducting properties of the iron-based systems.

  18. Moessbauer and XRD study of the Fe{sub 65}Si{sub 35} alloy obtained by mechanical alloying

    Energy Technology Data Exchange (ETDEWEB)

    Velez, G. Y., E-mail: giovelez29@gmail.com [Universidad del Valle, Departamento de Fisica (Colombia); Rodriguez, R. R. [Corporacion Universidad Autonoma de Occidente (Colombia); Melo, C. A.; Perez Alcazar, G. A.; Zamora, Ligia E.; Tabares, J. A. [Universidad del Valle, Departamento de Fisica (Colombia)

    2011-11-15

    A study was made on the alloy Fe{sub 65}Si{sub 35} using x-ray diffraction and Moessbauer spectrometry. The alloy was obtained by mechanical alloying in a high energy planetary mill, with milling times of 15, 30, 50, 75 and 100 h. The results show that in the alloys two structural phases are present, a Fe-Si BCC disordered phase and ferromagnetic, and a Fe-Si SC phase, whose nature is paramagnetic and which decreases with milling time. In the temporal evolution of the milling two stages are differentiated: one between 15 and 75 h of milling, in which silicon atoms diffuse into the bcc matrix of iron and its effect is to reduce the hyperfine magnetic field; the other, after 75 h of milling, where the alloy is consolidated, the effect of the milling is only to increase the disorder of the system, increasing the magnetic order.

  19. Ferromagnetic Fe on Cu(001) throughout the fcc-like phase: arguing from the viewpoint of the electronic structure.

    Science.gov (United States)

    Donath, M; Pickel, M; Schmidt, A B; Weinelt, M

    2009-04-01

    The scientific enthusiasm for ultrathin Fe films on Cu(001) has now lasted for more than 20 years. Is there ferromagnetic iron with a face-centred cubic (fcc) structure? Does ferromagnetism in Fe hinge on the body-centred cubic (bcc) structure? In this contribution, we try to establish that the electron system gives evidence of ferromagnetic behaviour with fcc-like electronic bands. We examine a crystal-induced surface state, which is characteristic of fcc surface order. Furthermore, we compare electronic signatures of fcc and bcc: the d-band exchange splitting, image-potential-state energies and the work function. We conclude that, from the viewpoint of the electronic structure, Fe on Cu(001) is found to be ferromagnetic throughout the fcc-like phase. This result raises a new question: how much deviation from the relaxed fcc order is acceptable without losing the electronic signature of fcc?

  20. Calibration of Recoil-In-Vacuum attenuations from first principles: comparison with recent experimental data on Fe isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Stone, Nicholas James, E-mail: n.stone@physics.ox.ac.uk; Stone, Jirina Rikovska [University of Tennessee, Department of Physics and Astronomy (United States); Stuchbery, Andrew E. [Australian National University, Department of Nuclear Physics (Australia); Jonsson, Per [Malmo University (Sweden)

    2015-04-15

    Precession of aligned nuclear spin systems in ions recoiling from the target into vacuum (RIV) with consequent attenuation of angular distributions of emitted radiation is, in principle, a versatile method for measurement of g-factors of nuclear excited states of lifetimes in the pico-second range (Stone et al., Phys. Rev. Lett., 94, 192501, 2005 and Stuchbery and Stone, Phys. Rev. C, 76, 034307, 2007). Calibration of the observed attenuations has been achieved in favourable cases through comparison with measurements on states having previously known g-factors and lifetimes. The general lack of suitable states with known g-factors has limited application of the RIV method. This paper concerns the present status of efforts to describe the states of excited ions recoiling into vacuum in detail so that the average interaction can be estimated with useful precision from a-priori theory. The calculations use the GRASP2K package (Froese-Fischer et al. 1997 and Jonsson, Comp. Phys. Comm., 177, 597, 2007 & 184, 2197, 2013) to obtain, for each recoiling ion change state, the individual possible electronic states, their configurations, lifetimes and hyperfine interactions. It is assumed that all possible ionic states are produced, up to a chosen excitation energy. This energy is selected to approximate the energy at which all states have lifetimes far shorter than the nuclear state of interest. It is further assumed that the ionic state total electron angular momenta are randomly oriented in space. The first estimates of the average attenuation of emission distributions, as a function of the product g τ of the nuclear state g-factor and mean lifetime, used an averaged precession frequency obtained neglecting transitions between electronic states. Improved calculations, which include such transitions, are described.

  1. Transmission Mössbauer spectroscopy and x-ray diffraction studies on the structure of nanocrystalline Fe-Cu-Si-B alloys

    Science.gov (United States)

    Liu, X. D.; Lu, K.; Hu, Z. Q.; Ding, B. Z.; Zhu, J.; Jiang, J.

    1994-04-01

    Nanocrystalline Fe-Cu-Si-B alloys with grain sizes of 25-90 nm were synthesized by crystallization of the amorphous alloy. Two nanocrystalline phases of α-Fe(Si) and Fe2B were observed in all tested samples. Transmission Mössbauer spectroscopy investigation on the structure of nanocrystalline Fe-Cu-Si-B alloys showed that Si atoms are completely and substitutionally dissolved in Fe bcc lattice and the arrangement of the Si atoms in the α-Fe(Si) phase shows short range order (SRO), whereas 8.5-9.7 at. % of the B atoms were found as Fe2B and the remainder were located in the interfaces. When grains grow larger, the arrangement of the Si atoms in the α-Fe(Si) phase changes. Interestingly, x-ray diffraction results reveal that the lattice constant of α-Fe(Si) phase decreases rapidly with grain coarsening. Based on the thermodynamic analysis, the changes in the lattice constant of the α-Fe(Si) phase and SRO of Si atoms in bcc Fe lattices were attributed to the lattice expansion as a result of the variation of vacancy concentration in α-Fe(Si) solid solution. Meanwhile, owing to the interface contribution, the alloy with small grain size is found to exhibit large values of half linewidth (HLW) and isomer shift (IS) in the Mössbauer spectra. The results from electrical resistivity measurements agree and confirm the strong effects of the lattice distortion and interfaces.

  2. Crystal structure of cesium salt of Fe(3) thiosemicarbazonate complex at 298 and 103 K. Comparison of geometrical parameters of Fe3S2O2N2 octahedral coordination fragment in high- and low-spin complexes

    International Nuclear Information System (INIS)

    The crystal structure of a high spin cesium salt of the Fe(3), thiosemicarbazonate complex, Cs[Fe(tsa)2], (tsa-salicyl aldehyde thiosemicarbazone) at room temperature and 103 K, is determined. The parameters of the rhombic cell are: a=15, 285(3), b=13.402(4), c=9.449(8)A at 298 K and a=15.161(3), b=13.340(3), c=9.394(7)A at 103 K. The space group is Pna21, Z=4, the final values of R-factors are 0.054 (298 K, 1232 reflections) and 0.041 (103 K, 1597 reflections) taking into account the absorption of X-rays using the method of calculating corrections according to the crystal form and the anomalous scattering of Cs, Fe, S atoms. The structure is built of Cs+ cations and complex anions [Fe(tsa)2]-. The specific intermolecular interactions are absent. Fe-S and Fe-N bond lengths and the values of some inner angles of the coordination polyhedron of iron atom are taken as structural characteristics during the diagnostics of the Fe(3) ion spin state in thiosemicarbazonate complexes

  3. High Magnetization FeCo/Pd multilayers

    Science.gov (United States)

    Walock, Michael; Klose, Frank; Chshiev, Mairbek; Mankey, Gary; Butler, William

    2007-03-01

    A high saturation magnetization is advantageous in magnetic recording. Currently, the peak of the Slater-Pauling curve is the BCC FeCo system with a saturation magnetization of 2.45 T. Recently, a magnetization of 2.57 T in the FeCo layers of a [40 nm Fe30Co70 /1.7 nm Pd]x25 superlattice has been reported [1, 2]. This behavior may be attributed to an enhanced Fe moment in the expanded FCC matrix, and an accompanying induced moment in the Pd. Our theoretical calculations show an atomic moment enhancement, but this is not great enough to overcome the overall magnetization density reduction caused by the incorporation of Pd in the matrix. The overall effect is a reduced magnetization. Through variation of the FeCo composition and Pd layer thickness, and the combinatorial methods of structural and magnetic characterization, we will gain insight into the magnetic structure of this tertiary thin film system. [1] K. Noma, M. Matsuoka, H. Kanai, Y. Uehara, K. Nomura, and N. Awaji. IEEE Trans. Magn. 42, 140 (2006). [2] ibid. 41, 2920 (2005).

  4. Thermodynamic analysis of the simple microstructure of AlCrFeNiCu high-entropy alloy with multi-principal elements

    Institute of Scientific and Technical Information of China (English)

    Aumin LI; Xiyan ZHANG

    2009-01-01

    AlCrFeNiCu high-entropy alloy (THA) was synthesized by the arc melting and casting method. The alloy exhibits simple FCC and BCC solid solution phases rather than intermetallic compounds. The reason is that the Gibbs free energy of mixing of the equimolar A1CrFeNiCu alloy is smaller than that of inter-metallic compounds by calculation according to the Miedema model.

  5. Improvement of saturation magnetization of Fe nanoparticles by post-annealing in a hydrogen gas atmosphere

    Energy Technology Data Exchange (ETDEWEB)

    Kin, Masane, E-mail: masane-kin@denso.co.jp; Tanaka, Masaaki; Hayashi, Yasushi; Hasaegawa, Jun [Research Laboratories, DENSO CORPORATION, 500-1, Minamiyama, Komenoki-cho, Nisshin, Aichi 470-0111 (Japan); Kura, Hiroaki; Ogawa, Tomoyuki [Department of Electronic Engineering, Graduate School of Engineering, Tohoku University, 6-6-05 Aza-Aoba, Aramaki, Aoba-ku, Sendai 980-8579 (Japan)

    2015-05-07

    Fe nanoparticles (NPs) were synthesized by the thermal decomposition of Fe(CO){sub 5} and then post-annealing in a hydrogen gas atmosphere to produce highly monodisperse Fe NPs with high saturation magnetization (M{sub s}). The as-synthesized pre-anneal Fe NPs had an expanded α-Fe structure and M{sub s} was only 39% of that for bulk Fe because of the low crystallinity and the inclusion of a surfactant. Post-annealing of the Fe NPs in a hydrogen gas atmosphere at 200 °C improved the crystallinity of the Fe NPs from an amorphous-like structure to a body centered cubic (bcc) structure without any lattice expansion. This result indicates that hydrogen gas plays a significant role in improvement of the crystallinity of Fe NPs. Accompanying the improvement in crystallinity, M{sub s} for the Fe NPs increased from 86 to 190 emu/g{sub net} at 300 K, the values of which include the weight of surfactant. This enhanced M{sub s} is almost the same as that of bulk Fe (218 emu/{sub Fe}). It was concluded that the crystallinity has a significant influence on the M{sub s} of the Fe NPs because long-range ordering of the lattice can maintain strong direct exchange interactions between Fe atoms.

  6. The nanostructure and hydrogenation reaction of Mg50Co50 BCC alloy prepared by ball-milling

    Science.gov (United States)

    Matsuda, J.; Shao, H.; Nakamura, Y.; Akiba, E.

    2009-05-01

    Mg50Co50 alloy before and after hydrogenation was investigated by means of transmission electron microscopy (TEM). Mg50Co50 alloy before hydrogenation was found to contain crystals not larger than 5 nm in size. Selected-area electron diffraction patterns (SAEDPs) revealed that these nanocrystals have a body-centered cubic (BCC) structure with a lattice parameter of about 0.3 nm. Distribution of Mg and Co elements in the Mg50Co50 alloy was uniform, indicated by energy dispersive x-ray spectroscopy (EDS) analysis. Crystallization and decomposition occurred in the Mg50Co50 alloy during hydrogenation. A large number of crystals larger than 10 nm were observed in the hydrogenated sample. The SAEDPs showed polycrystalline rings corresponding to the BCC phase and the Co metal phase. The existence of Mg-rich Mg-Co crystals and Co particles was also confirmed by TEM-EDS analysis.

  7. A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals.

    Science.gov (United States)

    Wilson, S R; Mendelev, M I

    2016-04-14

    We study correlations between the solid-liquid interface (SLI) free energy and bulk material properties (melting temperature, latent heat, and liquid structure) through the determination of SLI free energies for bcc and hcp metals from molecular dynamics (MD) simulation. Values obtained for the bcc metals in this study were compared to values predicted by the Turnbull, Laird, and Ewing relations on the basis of previously published MD simulation data. We found that of these three empirical relations, the Ewing relation better describes the MD simulation data. Moreover, whereas the original Ewing relation contains two constants for a particular crystal structure, we found that the first coefficient in the Ewing relation does not depend on crystal structure, taking a common value for all three phases, at least for the class of the systems described by embedded-atom method potentials (which are considered to provide a reasonable approximation for metals).

  8. Investigation on the structural and magnetic properties of sputtered TbFe{sub 2}/Fe{sub 3}Ga heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Ranchal, R.; Gonzalez-Martin, V. [Dpto. Fisica de Materiales, Fac. CC. Fisicas, Universidad Complutense de Madrid, Ciudad Universitaria s/n, Madrid 28040 (Spain)

    2011-09-01

    We have analyzed the structural and magnetic properties of as-grown and annealed [TbFe{sub 2}/Fe{sub 3}Ga]{sub n} heterostructures grown by sputtering. Evidence of the bcc structure in the Fe{sub 3}Ga layers has been found. The diffraction peak related to this structure shifts to high angles with the annealing temperature. Also, we have observed a change in the microstructure of the Tb-Fe layers when the thickness layer is reduced in the as-grown heterostructures. Moreover, the Tb content is lower than 33% of the TbFe{sub 2} Laves phase and it depends on the layer thickness. The thermal treatments promote the increase of the Tb content, but only in the heterostructures with thick layers. The strong lattice mismatch between the Tb-Fe and Fe-Ga layers seems to prevent a complete Tb diffusion upon the annealing process. Thus, the crystallization of the TbFe{sub 2} Laves phase is inhibited in the heterostructures with thin layers, although our experimental results indicate the presence of potential magnetostrictive TbFeGa alloys.

  9. Higher-order elastic constants and megabar pressure effects of bcc tungsten: Ab initio calculations

    Science.gov (United States)

    Vekilov, Yu. Kh.; Krasilnikov, O. M.; Lugovskoy, A. V.; Lozovik, Yu. E.

    2016-09-01

    The general method for the calculation of n th (n ≥2 ) order elastic constants of the loaded crystal is given in the framework of the nonlinear elasticity theory. For the crystals of cubic symmetry under hydrostatic compression, the two schemes of calculation of the elastic constants of second, third, and fourth order from energy-finite strain relations and stress-finite strain relations are implemented. Both techniques are applied for the calculation of elastic constants of orders from second to fourth to the bcc phase of tungsten at a 0-600 GPa pressure range. The energy and stress at the various pressures and deformations are obtained ab initio in the framework of projector augmented wave+generalized gradient approximation (PAW+GGA) method, as implemented in Vienna Ab initio Simulation Package (VASP) code. Using the obtained results, we found the pressure dependence of Grüneisen parameters for long-wave acoustic modes in this interval. The Lamé constants of second and third order were estimated for polycrystalline tungsten. The proposed method is applicable for crystals with arbitrary symmetry.

  10. Molecular dynamics, spin dynamics study of phonon-magnon interactions in BCC iron

    Science.gov (United States)

    Perera, Dilina; Landau, David P.; Stocks, G. Malcolm; Nicholson, Don; Eisenbach, Markus; Yin, Junqi

    2013-03-01

    By combining an atomistic many-body potential (Finnis-Sinclair) with a classical Heisenberg-like spin Hamiltonian, we perform combined molecular and spin dynamics simulations to investigate phonon-magnon interactions in BCC iron. The coupling between atomic and spin degrees of freedom is established via a distance dependent exchange interaction derived from first principles electronic structure calculations. Coupled equations of motion are integrated using a second order Suzuki-Trotter decomposition of the exponential time evolution operator. To investigate the effect of lattice vibrations on spin wave spectrum, we calculate spin-spin and density-density dynamic structure factors S(q, ω), and compare that to the results obtained from pure spin dynamics simulations performed on a rigid lattice. In the presence of lattice vibrations, we observe an additional peak in the longitudinal spin-spin dynamic structure factor which coincides with the peak position in density-density dynanmic structure factor. Research sponsored by the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, ''Center for Defect Physics,'' an Energy Frontier Research Center

  11. Grain Size Dependence of Uniform Elongation in Single-Phase FCC/BCC Metals

    Science.gov (United States)

    Liu, Haiting; Shen, Yao; Ma, Jiawei; Zheng, Pengfei; Zhang, Lei

    2016-09-01

    We studied the dependence of uniform elongation on grain size in the range of submicron to millimeter for single-phase FCC/BCC metals by reviewing recent experimental results and applying crystal plasticity finite element method simulation. In the order of increasing grain size, uniform elongation can be divided into three stages, namely low elongation stage, nearly constant elongation stage, and decreased elongation with large scatters stage. Low elongation stage features a dramatic increase near the critical grain size at the end of the stage, which is primarily attributed to the emergence of dislocation cell size transition from ultrafine to mid-size grain. Other factors can be neglected due to their negligible influence on overall variation trend. In nearly constant elongation stage, uniform elongation remains unchanged at a high level in general. As grain size keeps growing, uniform elongation starts decreasing and becomes scattered upon a certain grain size, indicating the initiation of decreased elongation with large scatters stage. It is shown that the increase is not linear or smooth but rather sharp at the end of low elongation stage, leading to a wider range in nearly constant elongation stage. The grain size dependence of uniform elongation can serve as a guiding principle for designing small uniaxial tensile specimens for mechanical testing, where size effect matters in most cases.

  12. AB INITIO CALCULATIONS OF ELASTIC CONSTANTS OF BCC V-NB SYSTEM AT HIGH PRESSURES

    Energy Technology Data Exchange (ETDEWEB)

    Landa, A; Klepeis, J; Soderlind, P; Naumov, I; Velikokhatnyi, O; Vitos, L; Ruban, A

    2005-05-02

    First-principles total energy calculation based on the exact muffin-tin orbital and full potential linear muffin-tin orbital methods were used to calculate the equation of state and shear elastic constants of bcc V, Nb, and the V{sub 95}Nb{sub 05} disordered alloy as a function of pressure up to 6 Mbar. We found a mechanical instability in C{sub 44} and a corresponding softening in C at pressures {approx} 2 Mbar for V. Both shear elastic constants show softening at pressures {approx} 0.5 Mbar for Nb. Substitution of 5 at. % of V with Nb removes the instability of V with respect to trigonal distortions in the vicinity of 2 Mbar pressure, but still leaves the softening of C{sub 44} in this pressure region. We argue that the pressure induced shear instability (softening) of V (Nb) originates from the electronic system and can be explained by a combination of the Fermi surface nesting, electronic topological transition, and band Jahn-Teller effect.

  13. Atomic-scale simulations of material behaviors and tribology properties for BCC metal film

    Science.gov (United States)

    H, D. Aristizabal; P, A. Parra; P, López; E, Restrepo-Parra

    2016-01-01

    This work has two main purposes: (i) introducing the basic concepts of molecular dynamics analysis to material scientists and engineers, and (ii) providing a better understanding of instrumented indentation measurements, presenting an example of nanoindentation and scratch test simulations. To reach these purposes, three-dimensional molecular dynamics (MD) simulations of nanoindentation and scratch test technique were carried out for generic thin films that present BCC crystalline structures. Structures were oriented in the plane (100) and placed on FCC diamond substrates. A pair wise potential was employed to simulate the interaction between atoms of each layer and a repulsive radial potential was used to represent a spherical tip indenting the sample. Mechanical properties of this generic material were obtained by varying the indentation depth and dissociation energy. The load-unload curves and coefficient of friction were found for each test; on the other hand, dissociation energy was varied showing a better mechanical response for films that present grater dissociation energy. Structural change evolution was observed presenting vacancies and slips as the depth was varied. Project supported by la DirecciónNacional de Investigación of the Universidad Nacional de Colombia, “the Theoretical Study of Physical Properties of Hard Materials for Technological Applications” (Grant No. 20101007903).

  14. LED体三维显示BCC采样体素化%BCC Sampling Voxelization in LED 3D Display

    Institute of Scientific and Technical Information of China (English)

    林品武; 孔凡国; 魏盼盼

    2014-01-01

    In order to reduce the number of voxels and improve the accuracy in the LED 3D display ,BCC sampling methods is used . The"cow"model is taken as an example ,compared with the Cartesian sampling ,BCC sampling with the same number of samples reduces the voxels by 27 .6% .When the number of samples by BCC reduce to 70% of the Cartesian samples ,the voxels can be reduced by 43 .4% .%在L ED立方体三维显示中,为了减少体素量和提高精度,采用BCC栅格采样方法。以“牛”模型进行实验,对比笛卡尔采样, BCC采样在采样点数量相等的前提下体素量减少27.6%;将BCC栅格的采样点数量降低到笛卡尔栅格采样点数量的70%后, BCC采样得到的体素模型实际体素量要比笛卡尔采样得到的体素量减少43.4%。

  15. Evaluation of the summer precipitation over China simulated by BCC_CSM model with different horizontal resolutions during the recent half century

    Science.gov (United States)

    Kan, Mengyun; Huang, Anning; Zhao, Yong; Zhou, Yang; Yang, Ben; Wu, Haomin

    2015-05-01

    The performance of Beijing Climate Center climate system model with different horizontal resolutions (BCC_CSM1.1 with coarse resolution and BCC_CSM1.1 m with fine resolution) in simulating the summer precipitation over China during the recent half century is evaluated, and the possible underlying physical mechanisms related to the model biases are also further analyzed and discussed. Results show that increasing horizontal resolution does improve the summer precipitation simulation over most part of China especially in western China due to the more realistic description of the topography. However, the summer precipitation amount (PA) over eastern China characterized by monsoonal climates is much more underestimated in the finer resolution model. It is also noted that the improvement (deterioration) of the summer PA over western (eastern) China in BCC_CSM1.1 m model is mainly due to the better (worse) simulation of the moderate and heavy precipitation relative to BCC_CSM1.1 model. In addition, increasing model horizontal resolution can significantly improve the convective precipitation simulation especially over western China but shows very limited improvement in the large-scale precipitation simulation. The much more underestimated summer PA over eastern China in BCC_CSM1.1 m model relative to BCC_CSM1.1 model is due to the significantly reduced positive biases of the convective PA but few changes in the negative biases of the large-scale PA. Further mechanism analysis suggests that both the underestimated land-sea thermal contrast and the overestimated Western Pacific subtropical high result in much less northeastward water vapor transport and summer PA over eastern China in BCC_CSM1.1 m model than in BCC_CSM1.1 model.

  16. Theoretical Investigation of Stabilizing Mechanism by Boron in Body-Centered Cubic Iron Through (Fe,Cr)23(C,B)6 Precipitates

    Science.gov (United States)

    Sahara, Ryoji; Matsunaga, Tetsuya; Hongo, Hiromichi; Tabuchi, Masaaki

    2016-05-01

    Small amounts of boron improve the mechanical properties in high-chromium ferritic heat-resistant steels. In this work, the stabilizing mechanism by boron in body-centered cubic iron (bcc Fe) through (Fe,Cr)23(C,B)6 precipitates was investigated by first-principles calculations. Formation energy analysis of (Fe,Cr)23(C,B)6 reveals that the compounds become more stable to elemental solids as the boron concentration increases. Furthermore, the interface energy of bcc Fe(110) || Fe23(C,B)6(111) also decreases with boron concentration in the compounds. The decreased interface energy caused by boron addition is explained by the balance between the change in the phase stability of the precipitates and the change in the misfit parameter for the bcc Fe matrix and the precipitates. These results show that boron stabilizes the microstructure of heat-resistant steels, which is important for understanding the origins of the creep strength in ferritic steels.

  17. Density functional theory studies of screw dislocation core structures in bcc metals

    DEFF Research Database (Denmark)

    Frederiksen, Søren Lund; Jacobsen, Karsten Wedel

    2003-01-01

    The core structures of (I 11) screw dislocations in bee metals are studied using density functional theory in the local-density approximation. For Mo and Fe, direct calculations of the core structures show the cores to be symmetric with respect to 180degrees rotations around an axis perpendicular...... to the dislocation line. The magnetic moment in the Fe core is shown to be reduced relative to the bulk value. Calculations of gamma surfaces and the elastic constants B, C' and c(44) are reported for Fe and all group VB and VIB metals. Using a criterion suggested by Vitek and Duesbery the calculations point...

  18. Lattice relaxations and hyperfine fields of heavy impurities in Fe

    OpenAIRE

    Korhonen, T.; Settels, A.; Papanikolaou, N.; Zeller, R.; Dederichs, P. H.

    2000-01-01

    We present first-principles calculations of the lattice relaxations and hyperfine fields of heavy impurities in bcc Fe. We consider impurities of the 5sp and 6sp series, containing the largest atoms in the periodic table. As an application we calculate the hyperfine fields of these impurities and in particular the effects of lattice relaxations on these fields. The calculations are based on a full-potential Korringa-Kohn-Rostoker Green's-function method for defects and employ the local spin-d...

  19. Phonon density of states in nanocrystalline 57Fe

    Indian Academy of Sciences (India)

    Ranber Singh; S Prakash; R Meyer; P Entel

    2003-03-01

    The Born–von Karman model is used to calculate phonon density of states (DOS) of nanocrystalline bcc Fe. It is found that there is an anisotropic stiffening in the interatomic force constants and hence there is shrinking in the nearest-neighbour distances in the nanophase. This leads to additional vibrational modes above the bulk phonons near the bottom of the phonon band. It is found that the high energy phonon modes of nanophase Fe are the surface modes. The calculated phonon DOS closely agree with the experimental data except a peak at 37 meV. The calculated phonon dispersion relations are also compared with those of the bulk phonons and anomalous behaviour is discussed in detail. The specific heat in nanophase enhances as compared to bulk phase at low temperatures and the calculated Debye temperature agrees with the experimental results. It is predicted that the nanocrystalline Fe may consist of about 14 GPa pressure.

  20. Metabolism and autoradiographic evaluation of [{sup 18}F]FE-CIT: a Comparison with [{sup 123}I]{beta}-CIT and [{sup 123}I]FP-CIT

    Energy Technology Data Exchange (ETDEWEB)

    Ettlinger, Dagmar E. [Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Haeusler, Daniela; Wadsak, Wolfgang [Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Girschele, Friedrich; Sindelar, Karoline M. [Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Mien, Leonhard-Key [Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Ungersboeck, Johanna [Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Viernstein, Helmut; Kletter, Kurt; Dudczak, Robert [Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Mitterhauser, Markus [Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Department of Nuclear Medicine, Medical University of Vienna, A-1090 Vienna (Austria)], E-mail: markus.mitterhauser@meduniwien.ac.at

    2008-05-15

    Purpose: Since the late 1980s, cocaine analogues based on the phenyltropane structure, such as [{sup 11}C]CFT and [{sup 123}I]{beta}-CIT have been used for the imaging of the dopamine transporter. FE-CIT (fluoropropyl ester) and FP-CIT (N-fluoropropyl derivative) are further analogues. The aim of this study was to (1) evaluate and compare the metabolic stability of {beta}-CIT, FP-CIT and FE-CIT against carboxyl esterases and (2) evaluate selectivity of [{sup 18}F]FE-CIT compared to [{sup 123}I]{beta}-CIT and [{sup 123}I]FP-CIT using autoradiography. Methods: In vitro enzymatic hydrolysis assays were performed using different concentrations of {beta}-CIT, FE-CIT and FP-CIT with constant concentrations of carboxyl esterase. Autoradiography was performed on coronal 20-{mu}m rat brain sections incubated with different radioactivity concentrations of [{sup 123}I]{beta}-CIT, [{sup 123}I]FP-CIT or [{sup 18}F]FE-CIT and, additionally, with 3-amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-benzonitrile [serotonin transporter (SERT)] and nisoxetine [norepinephrine transporter (NET)] for blocking experiments. Results: In vitro assays showed Michaelis-Menten constants of 175 {mu}mol ({beta}-CIT), 183 {mu}mol (FE-CIT) and 521 {mu}mol (FP-CIT). Limiting velocities were 0.1005 {mu}mol/min ({beta}-CIT), 0.1418 {mu}mol/min (FE-CIT) and 0.1308 {mu}mol/min (FP-CIT). This indicates a significantly increased stability of FP-CIT, whereas carboxyl esterase stability of {beta}-CIT and FE-CIT showed no significant difference. Autoradiographic analyses revealed a good correlation between dopamine transporter (DAT)-rich regions and the uptake pattern of FE-CIT. Blocking experiments showed a higher DAT selectivity for [{sup 18}F]FE-CIT than for the other two tracers. Conclusion: We found that (1) the metabolic stability of FE-CIT was comparable to that of {beta}-CIT, whereas FP-CIT showed higher resistance to enzymatic hydrolysis; and (2) the overall uptake pattern of [{sup 18}F]FE-CIT on

  1. Low temperature study of mechanically alloyed Fe{sub 67.5}Ni{sub 32.5} Invar sample

    Energy Technology Data Exchange (ETDEWEB)

    Valenzuela, J.L. [Departamento de Física, Universidad del Valle, A. A. 25360, Cali (Colombia); Valderruten, J.F. [Departamento de Ingeniería, Universidad Cooperativa de Colombia, Bucaramanga (Colombia); Pérez Alcázar, G.A., E-mail: gpgeperez@gmail.com [Departamento de Física, Universidad del Valle, A. A. 25360, Cali (Colombia); Colorado, H.D. [Departamento de Física, Universidad del Valle, A. A. 25360, Cali (Colombia); Romero, J.J. [Instituto de Microelectrónica de Madrid, CNM, CSIC, C/Isaac Newton 8, Tres Cantos, 28760 Madrid (Spain); González, J.M. [Unidad Asociada ICMM-IMA, Apdo. 155, Las Rozas, 28230 Madrid (Spain); Greneche, J.M. [LUNAM, Université du Maine, Institut des Molécules et Matériaux du Mans, UMR CNRS 6283, 72085 Le Mans, Cedex 9 (France); Marco, J.F. [Instituto de Química-Física ' ' Rocasolano' ' , CSIC, C/Serrano 119, 28006 Madrid (Spain)

    2015-07-01

    The study at low temperatures of powder of the Invar alloy, Fe{sub 67.5}Ni{sub 32.5}, produced by mechanical alloying, shows that the sample presents two structural phases, the Fe–Ni BCC and the Fe–Ni FCC. The {sup 57}Fe Mössbauer spectra obtained in this sample at different temperatures were fitted considering two hyperfine magnetic field distributions. The first one having the larger mean field and only one peak (at ca. 35 T, varying with T), is associated with the BCC phase, and the second one, presenting several broad peaks (distributed between 10 and 35 T), is associated to the FCC phase. A singlet, which is associated to low spin Fe sites of the FCC phase, was also considered. The mean hyperfine magnetic field of the BCC phase increases monotonically as temperature decreases, while that of the FCC phase presents an anomaly near 75 K. The real part of the ac magnetic susceptibility temperature scans presents a peak whose position increases from 31 to 39 K, when the ac field frequency increases from 100 to 5000 Hz. These results permit to associate the detected anomaly to the occurrence of a reentrant spin glass transition. - Highlights: • XRD detect the BCC and FCC nanocrystalline phases in the Invar Fe{sub 67.5}Si{sub 32.5}. • Mössbauer spectra were fitted with two HMFDs and a singlet. • The MHMF and the isomer shift of the FCC structure present a kink near 61 K. • Magnetic susceptibility proved that this anomaly corresponds to a RSG- F transition. • The Invar composition of the MA Fe{sub 67.5}Si{sub 32.5} alloy presents the frustration phenomena.

  2. Phonon density of states in epitaxial Fe/Cr(001) superlattices

    Energy Technology Data Exchange (ETDEWEB)

    Ruckert, T.; Keune, W.; Sturhahn, W.; Hu, M. Y.; Sutter, J. P.; Toellner, T. S.; Alp, E. E.

    1999-10-21

    Incoherent nuclear resonant absorption of synchrotron radiation at the 14.413 keV nuclear resonance of {sup 57}Fe was employed to measure directly the Fe-projected (partial) photon density of states (DOS) in epitaxial [Fe(8.7ML)/Cr(8ML)]{sub 200} superlattices and alloy films MBE-grown on MgO(001). Isotopically depleted {sup 56}Fe was used which gives no resonance signal. 0.7 monolayers (ML) thick {sup 57}Fe-probe layer (1{angstrom}) of 95.5% enrichment were placed either at the {sup 56}Fe-on-Cr interfaces or at the center of the {sup 56}Fe layers, thus providing a nuclear resonance signal from different places in the films. In addition, the authors prepared an epitaxial film which contains only a 1{angstrom}-thick {sup 57}Fe submonolayer in Cr(001) and no {sup 56}Fe layers. Moreover, they prepared a 7000 {angstrom}-thick epitaxial {sup 57}Fe{sub 0.03}Cr{sub 0.97}(001) alloy film. The measurements were performed at 300 K with 2.3 meV energy resolution around 14.413 keV. The phonon DOS of the center site was found to be very similar to that of bulk bcc Fe. Compared to the center site, the DOS of the other samples show distinct differences. In particular, longitudinal vibrations of Fe atoms are suppressed at the Fe/Cr interfaces.

  3. Comparison in the electronic structure of YBa2Fe3O8 insulator with YBa2Cu3O7 and SmFeAsO0.8F0.2 superconductors

    International Nuclear Information System (INIS)

    Highlights: • The electronic structure of YBa2Fe3O8, YBa2Cu3O7 and SmFeAsO0.8F0.2 were investigated by XPS. • The core-level and valence-band structures of these systems are different. • The density of states at Fermi level is related to the superconductivity. -- Abstract: The electronic structure and chemical states of relevant elements of YBa2Fe3O8 are investigated using X-ray photoemission spectroscopy (XPS), compared with those of YBa2Cu3O7 and SmFeAsO0.8F0.2 superconductors. The typical differences and similarities in core-level and valence-band structures of these systems have been detected, strongly suggesting that the superconductivity have the finite density of states around Fermi level. Several features of O1s, Y3d, Ba3d, and Fe2p core lines in XPS spectra are also carefully compared and analyzed

  4. Evolution of structure, microstructure and hyperfine properties of nanocrystalline Fe50Co50 powders prepared by mechanical alloying

    International Nuclear Information System (INIS)

    Nanostructured Fe50Co50 powders were prepared by mechanical alloying of Fe and Co elements in a vario-planetary high-energy ball mill. The structural properties, morphology changes and local iron environment variations were investigated as a function of milling time (in the 0-200 h range) by means of X-ray diffraction, scanning electron microscopy (SEM), energy dispersive X-ray analysis and 57Fe Moessbauer spectroscopy. The complete formation of bcc Fe50Co50 solid solution is observed after 100 h milling. As the milling time increases from 0 to 200 h, the lattice parameter decreases from 0.28655 nm for pure Fe to 0.28523 nm, the grain size decreases from 150 to 14 nm, while the meal level of strain increases from 0.0069% to 1.36%. The powder particle morphology at different stages of formation was observed by SEM. The parameters derived from the Moessbauer spectra confirm the beginning of the formation of Fe50Co50 phase at 43 h of milling. After 200 h of milling the average hyperfine magnetic field of 35 T suggests that a disordered bcc Fe-Co solid solution is formed. - Highlights: → Nanostructured Fe50Co50 powders were successfully prepared by mechanical alloying process. → Final average grain size value achieved after 200 h of milling was 14 nm. → For the longest milling time the majority of particle grains observed by SEM exhibits a round shape with small diameter.

  5. The physical and mechanical metallurgy of advanced O+BCC titanium alloys

    Science.gov (United States)

    Cowen, Christopher John

    deformation mechanisms as a function of stress, temperature, and strain rate. Microstructure-creep relationships for Ti-Al-Nb-xB alloys were developed with the understanding gained. A rule-of-mixtures empirical model based on constituent phase volume fractions and strain rates was developed to predict the minimum creep rates of two-phase O+BCC microstructures. The most innovative results of this thesis were produced through the development of an in-situ creep testing methodology. The creep deformation evolution was chronicled in-situ during high temperature creep experiments, while creep displacement versus time data was simultaneously obtained. The in-situ experiments revealed that prior-BCC grain boundaries were the locus of damage accumulation during creep deformation. A methodology that allows in-situ observation of surface creep deformation as a function of creep displacement has yet to be presented in the literature.

  6. Development of a new formulation of interferons (HEBERPAG for BCC treatment

    Directory of Open Access Journals (Sweden)

    Bello-Rivero I

    2013-12-01

    Full Text Available Purpose: This work is aimed to show briefly, the clinical development of a new pharmaceutical formulation of interferons for the treatment of basal cell carcinoma. Methods: A rationale design of the combination of IFN-α2b and -γ based in their anti-proliferative synergism on several tumors cell lines identified adequate proportions to be combined to obtain the best clinical results. The potential mechanism of antitumoral effect was studied by qPCR mRNA quantification. HEBERPAG (anti-proliferative synergistic combination of co-formulated recombinant interferons-α2b and –γ was used in clinical trials in adult patients with non-melanoma skin cancer. Trials were conducted after approval by the ethics review boards of the institutions participating in trials; and the patients gave their written informed consent to be enrolled in the studies and receive HEBERPAG. Results: HEBERPAG inhibits the proliferation of several tumor cell lines in vitro and in vivo. The combination has improved pharmacodinamic properties. Several clinical trials have demonstrated the efficacy of HEBERPAG in BCC, with excellent cosmetic effect and well tolerable, mild side effects. HEBERPAG was approved by State Control Center for Drug, Medical Equipment and Devises in Cuba, for the treatment of basal cell carcinoma of any subtype, size and localization, and adjuvant to other treatments, surgical or not. After 3-year follow-up, a recurrence rate of 0.03% was detected in treated patients. Conclusions: HEBERPAG is a novel formulation of IFNs, more potent than separated IFNs for the treatment of basal cell carcinoma, with more rapid and prolonged clinical effect and excellent cosmetic effect and safety profile.

  7. Plasticity and Failure in Nanocrystalline BCC Metals via Molecular Dynamics Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Rudd, R E

    2010-09-29

    Advances in the ability to generate extremely high pressures in dynamic experiments such as at the National Ignition Facility has motivated the need for special materials optimized for those conditions as well as ways to probe the response of these materials as they are deformed. We need to develop a much deeper understanding of the behavior of materials subjected to high pressure, especially the effect of rate at the extremely high rates encountered in those experiments. Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum at pressures less than 100 GPa to investigate the processes associated with plastic deformation for strains up to 100%. We focus on 3D polycrystalline systems with typical grain sizes of 10-20 nm. We also study a rapidly quenched liquid (amorphous solid) tantalum. We apply a constant volume (isochoric), constant temperature (isothermal) shear deformation over a range of strain rates, and compute the resulting stress-strain curves to large strains for both uniaxial and biaxial compression. We study the rate dependence and identify plastic deformation mechanisms. The identification of the mechanisms is facilitated through a novel technique that computes the local grain orientation, returning it as a quaternion for each atom. This analysis technique is robust and fast, and has been used to compute the orientations on the fly during our parallel MD simulations on supercomputers. We find both dislocation and twinning processes are important, and they interact in the weak strain hardening in these extremely fine-grained microstructures. We also present some results on void growth in nanocrystalline BCC metals under tension.

  8. Synthesis and Characterization of Nanocapsules of α-Fe(NiCoAl) Solid-solution

    Institute of Scientific and Technical Information of China (English)

    Dianyu GENG; J.C. Kim; C.J. Choi; Chonglin CHEN; Xinguo ZHAO; Zhidong ZHANG

    2005-01-01

    α-Fe(NiCoAl) solid-solution nanocapsules were prepared with pure powders of Fe, Ni, Co and Al by the plasma arc-discharging using a copper crucible. The shapes of the nanocapsules are in polyhedrons with the core/shell structure. The body centered cubic (BCC) phase is formed in the core. The size of the nanocapsules is in the range of 10~120 nm and the thickness of the shell is 4~11 nm. Saturation magnetization Js=150 Am2/kg and coercivity iHC=24.3 kA/m are achieved for the nanocapsules.

  9. On the structural and mechanical properties of Fe-filled carbon nanotubes: a computer simulation approach.

    Science.gov (United States)

    Soldano, G; Mariscal, M M

    2009-04-22

    The structural and mechanical properties of single-and multi-walled carbon nanotubes filled with iron nanowires are studied using a recent parameterization of the modified embedded atom model. We have analyzed the effect of different crystal structures of iron (bcc and fcc) inside carbon nanotubes of different topographies. We have computed strain energy versus strain curves for pure systems: Fe nanowires, carbon and Fe-filled carbon nanotubes. A noticeable difference is found when these monatomic systems are joined to form iron-capped nanowires and where multi-layers of graphite are added to the nanotubes.

  10. First-principles investigation into the effect of Cr on the segregation of multi-H at the Fe Σ3 (1 1 1) grain boundary

    International Nuclear Information System (INIS)

    First-principles calculations were carried out to investigate the effect of Cr on segregation of multiple H atoms in the Σ3 (1 1 1) grain boundary in bcc Fe. In the absence of Cr, four H atoms can be trapped at the interstitial site of the Fe grain boundary (areal density: 28 nm−2), and no H2 molecules are formed. The presence of Cr, however, suppresses the segregation tendency of H and only two H atoms can be trapped at this grain boundary. Although the volume expansion associated with the segregation of Cr to the grain boundary promotes H segregation, such a booting effect is unable to remedy the repulsion of H resulted from charge density increase in the grain boundary core. As a consequence, Cr mitigates H aggregation at the Σ3 (1 1 1) grain boundary in bcc Fe

  11. Alpha particle induced reactions on natCr up to 39 MeV: Experimental cross-sections, comparison with theoretical calculations and thick target yields for medically relevant 52gFe production

    International Nuclear Information System (INIS)

    Thin natCr targets were obtained by electroplating, using 23.75 μm Cu foils as backings. In five stacked foil irradiations, followed by high resolution gamma spectroscopy, the cross sections for production of 52gFe, 49,51cumCr, 52cum,54,56cumMn and 48cumV in Cr and 61Cu,68Ga in Cu were measured up to 39 MeV incident α-particle energy. Reduced uncertainty is obtained by simultaneous remeasurement of the natCu(α,x)67,66Ga monitor reactions over the whole energy range. Comparisons with the scarce literature values and results from the TENDL-2013 on-line library, based on the theoretical code family TALYS-1.6, were made. A discussion of the production routes for 52gFe with achievable yields and contamination rates was made

  12. Contribution of di-SIA to mass transport in Fe-Cr alloys

    Science.gov (United States)

    Ryabov, V. A.; Pechenkin, V. A.; Molodtsov, V. L.; Terentyev, D.

    2016-04-01

    Molecular dynamics simulations have been performed to study the diffusion characteristics of di-self interstitial atom (di-SIA) in BCC Fe-Cr alloys and corresponding mass transport of Fe and Cratoms in the temperature range 600-1000 K in the alloys with Cr content 5-25 at%, which is relevant for ferritic/martensitic steels. An original treatment is proposed in this work to account for a mixed migration mode composed of the diffusion of the cluster itself and break-up into a pair of independent SIAs. The ratio of self-diffusion coefficients of Cr and Fe is found to exceed unity in Fe-5Cr and Fe-10Cr alloys, which implies that under cascade-producing damage, 3D-migrating small SIA clusters will effectively contribute to the segregation of Cr to neutral and SIA-preferential sinks, eventually causing radiation induced segregation.

  13. Realizing high magnetic moments in fcc Fe nanoparticles through atomic structure stretch.

    Science.gov (United States)

    Baker, S H; Roy, M; Thornton, S C; Binns, C

    2012-05-01

    We describe the realization of a high moment state in fcc Fe nanoparticles through a controlled change in their atomic structure. Embedding Fe nanoparticles in a Cu(1-x)Au(x) matrix causes their atomic structure to switch from bcc to fcc. Extended x-ray absorption fine structure (EXAFS) measurements show that the structure in both the matrix and the Fe nanoparticles expands as the amount of Au in the matrix is increased, with the data indicating a tetragonal stretch in the Fe nanoparticles. The samples were prepared directly from the gas phase by co-deposition, using a gas aggregation source and MBE-type sources respectively for the nanoparticle and matrix materials. The structure change in the Fe nanoparticles is accompanied by a sharp increase in atomic magnetic moment, ultimately to values of ~2.5 ± 0.3 μ(B)/atom .

  14. Magnetic Properties of Nanocrystalline Fe{sub x}Cu{sub 1-x} Alloys Prepared by Ball Milling

    Energy Technology Data Exchange (ETDEWEB)

    Yousif, A.; Bouziane, K., E-mail: bouzi@squ.edu.om; Elzain, M. E. [Sultan Qaboos University, Physics Department, College of Science (Oman); Ren, X.; Berry, F. J. [The Open University, Department of Chemistry (United Kingdom); Widatallah, H. M. [Sudan Atomic Energy Commission, Institute of Nuclear Research (Sudan); Al Rawas, A.; Gismelseed, A.; Al-Omari, I. A. [Sultan Qaboos University, Physics Department, College of Science (Oman)

    2004-12-15

    X-ray diffraction, Moessbauer and magnetization measurements were used to study Fe{sub x}Cu{sub 1-x} alloys prepared by ball-milling. The X-ray data show the formation of a nanocrystalline Fe-Cu solid solution. The samples with x{>=}0.8 and x{<=}0.5 exhibit bcc or fcc phase, respectively. Both the bcc and fcc phases are principally ferromagnetic for x{>=}0.2, but the sample with x=0.1 remains paramagnetic down to 78 K. The influence of the local environment on the hyperfine parameters and the local magnetic moment are discussed using calculations based on the discrete-variational method in the local density approximation.

  15. Lattice location of O18 in ion implanted Fe crystals by Rutherford backscattering spectrometry, channeling and nuclear reaction analysis

    Science.gov (United States)

    Vairavel, Mathayan; Sundaravel, Balakrishnan; Panigrahi, Binaykumar

    2016-09-01

    There are contradictory theoretical predictions of lattice location of oxygen interstitial atom at tetrahedral and octahedral interstices in bcc Fe. For validating these predictions, 300 keV O18 ions with fluence of 5 × 1015 ions/cm2 are implanted into bcc Fe single crystals at room temperature and annealed at 400 °C. The Rutherford backscattering spectrometry (RBS) and nuclear reaction analysis (NRA)/channeling measurements are carried out with 850 keV protons. The lattice location of implanted O18 is analysed using the α-particles yield from O18(p,α)N15 nuclear reaction. The tilt angular scans of α-particle yield along and axial directions are performed at room temperature. Lattice location of O18 is found to be at tetrahedral interstitial site by comparing the experimental scan with simulated scans using FLUX7 software.

  16. Comparison of structural and magnetic properties of La{sup 3+} substituted BaFe{sub 12}O{sub 19} prepared by different substitution methods

    Energy Technology Data Exchange (ETDEWEB)

    Verma, Samiksha; Pandey, O.P. [School of Physics and Materials Science, Thapar University, Patiala 147004 (India); Paesano, Andrea [Departamento de Fisica, Universidade Estadual de Maringa´, Av. Colombo 5790, Maringa´ (Brazil); Sharma, Puneet, E-mail: puneet.sharma@thapar.edu [School of Physics and Materials Science, Thapar University, Patiala 147004 (India)

    2014-09-01

    Effect of La{sup 3+} substitution on structural and magnetic properties of Ba{sub 1−x}La{sub x}Fe{sub 12}O{sub 19} (x=0.0–0.2) prepared by two different methods was studied. For the first method, La{sup 3+} substituted BaFe{sub 12}O{sub 19} has been directly prepared by solid state synthesis of Fe{sub 2}O{sub 3} and BaCO{sub 3} at Fe/Ba molar ratio of 6. For the second method, solid state synthesis of Fe{sub 2}O{sub 3} and Ba{sub 1−x}La{sub x}Fe{sub 2}O{sub 4} at molar composition of 5:1 has been adopted. As-prepared powders were characterized by X-ray diffraction, Mössbauer spectroscopy and vibration sample magnetometry. XRD patterns were refined by the Rietveld analysis method. Single phase barium hexaferrite was obtained by both the methods with a minor amount of residual hematite. Ba{sub 1−x}La{sub x}Fe{sub 12}O{sub 19} prepared from Ba{sub 1−x}La{sub x}Fe{sub 2}O{sub 4} showed higher magnetization (M) which was the maximum for x=0.1, without any remarkable change in the coercivity. The increase in M is attributed to increase in hyperfine field for 12k, 4f{sub 1}, 4f{sub 2}, 2a and 2b sites.

  17. Magnetostrictive behaviors of Fe-Si(001) single-crystal films under rotating magnetic fields

    Science.gov (United States)

    Kawai, Tetsuroh; Aida, Takuya; Ohtake, Mitsuru; Futamoto, Masaaki

    2015-05-01

    Magnetostrictive behaviors under rotating magnetic fields are investigated for bcc(001) single-crystal films of Fe100-x-Six(x = 0, 6, 10 at. %). The magnetostriction observation directions are along bcc[100] and bcc[110] of the films. The magnetostriction waveform varies greatly depending on the observation direction. For the observation along [100], the magnetostriction waveform of all the films is bathtub-like and the amplitude stays at almost constant even when the magnetic field is increased up to the anisotropy field. On the other hand, the waveform along [110] is triangular and the amplitude increases with increasing magnetic field up to the anisotropy field and then saturates. In addition, the waveform of Fe90Si10 film is distorted triangular when the applied magnetic fields are less than its anisotropy field. These magnetostrictive behaviors under rotating magnetic fields are well explained by employing a proposed modified coherent rotation model where the anisotropy field and the magnetization reversal field are determined by using measured magnetization curves. The results show that magnetocrystalline anisotropy plays important role on magnetostrictive behavior under rotating magnetic fields.

  18. A new parameterization for ice cloud optical properties used in BCC-RAD and its radiative impact

    Science.gov (United States)

    Zhang, Hua; Chen, Qi; Xie, Bing

    2015-01-01

    A new parameterization of the solar and infrared optical properties of ice clouds that considers the multiple habits of ice particles was developed on the basis of a prescribed dataset. First, the fitting formulae of the bulk extinction coefficient, single-scatter albedo, asymmetry factor, and δ-function forward-peak factor at the given 65 wavelengths as a function of effective radius were created for common scenarios, which consider a greater number of wavelengths and are more accurate than those used previously. Then, the band-averaged volume extinction and absorption coefficients, asymmetry factor and forward-peak factor of ice cloud were derived for the BCC-RAD (Beijing Climate Center radiative transfer model) using a parameter reference table. Finally, the newly developed and the original schemes in the BCC-RAD and the commonly used Fu Scheme of ice cloud were all applied to the BCC-RAD. Their influences on radiation calculations were compared using the mid-latitude summer atmospheric profile with ice clouds under no-aerosol conditions, and produced a maximum difference of approximately 30.0 W/m2 for the radiative flux, and 4.0 K/d for the heating rate. Additionally, a sensitivity test was performed to investigate the impact of the ice crystal density on radiation calculations using the three schemes. The results showed that the maximum difference was 68.1 W/m2 for the shortwave downward radiative flux (for the case of perpendicular solar insolation), and 4.2 K/d for the longwave heating rate, indicating that the ice crystal density exerts a significant effect on radiation calculations for a cloudy atmosphere.

  19. Influence of atomic ordering on sigma phase precipitation of the Fe{sub 50}Cr{sub 50} alloy

    Energy Technology Data Exchange (ETDEWEB)

    Vélez, G.Y., E-mail: g.y.velezcastillo@gmail.com [Universidad del Valle, Departamento de Física, A.A. 25360 Cali (Colombia); Instituto de Física, Universidad Autónoma de San Luis Potosí, avenida Manuel Nava 6, zona universitaria, 78290 San Luis Potosí, SLP México (Mexico); Pérez Alcázar, G.A. [Universidad del Valle, Departamento de Física, A.A. 25360 Cali (Colombia)

    2015-09-25

    Highlights: • σ-FeCr phase can be delayed when α-FeCr phase is ordered. • The formation of σ phase is favored by concentration gradients of α phase. • We determine the iron occupation number of the five sites of σ-Fe{sub 50}Cr{sub 50}. - Abstract: In this work we report a study of the kinetic of the formation of the σ-Fe{sub 50}Cr{sub 50} alloy which is obtained by heat treatment of α-FeCr samples with different atomic ordering. Two α-FeCr alloys were obtained, one by mechanical alloying and the other by arc-melting. Both alloys were heated at 925 K for 170 h and then quenched into ice water. Before heat treatment both alloys exhibit α-FeCr disordered structure with greater ferromagnetic behavior in the alloy obtained by mechanical alloying due to its higher atomic disorder. The sigma phase precipitation is influenced by the atomic ordering of the bcc samples: in the alloy obtained by mechanical alloying, the bcc phase is completely transformed into the σ phase; in the alloy obtained by melted the α–σ transformation is partial.

  20. Increased magnetic moment induced by lattice expansion from α-Fe to α′-Fe{sub 8}N

    Energy Technology Data Exchange (ETDEWEB)

    Dirba, Imants, E-mail: dirba@fm.tu-darmstadt.de; Komissinskiy, Philipp; Alff, Lambert, E-mail: alff@oxide.tu-darmstadt.de [Institute of Materials Science, Technische Universität Darmstadt, 64287 Darmstadt (Germany); Gutfleisch, Oliver [Institute of Materials Science, Technische Universität Darmstadt, 64287 Darmstadt (Germany); Fraunhofer-Projektgruppe für Wertstoffkreisläufe und Ressourcenstrategie IWKS, 63457 Hanau (Germany)

    2015-05-07

    Buffer-free and epitaxial α-Fe and α′-Fe{sub 8}N{sub x} thin films have been grown by RF magnetron sputtering onto MgO (100) substrates. The film thicknesses were determined with high accuracy by evaluating the Kiessig fringes of X-ray reflectometry measurements allowing a precise volume estimation. A gradual increase of the nitrogen content in the plasma led to an expansion of the iron bcc unit cell along the [001] direction resulting finally in a tetragonal distortion of about 10% corresponding to the formation of α′-Fe{sub 8}N. The α-Fe lattice expansion was accompanied by an increase in magnetic moment to 2.61 ± 0.06μ{sub B} per Fe atom and a considerable increase in anisotropy. These experiments show that—without requiring any additional ordering of the nitrogen atoms—the lattice expansion of α-Fe itself is the origin of the increased magnetic moment in α′-Fe{sub 8}N.

  1. Spin fluctuations and alloying effects on low-temperature properties in BCC Asub(x)Bsub(1-x) compounds

    Energy Technology Data Exchange (ETDEWEB)

    Pictet, O.; Jarlborg, T.; Peter, M.

    1987-01-01

    A number of BCC alloys have been studied theoretically by self-consistent LMTO calculations using supercells of different sizes. To account for disorder effects a density-of-states broadening is used. Electron-phonon coupling, Stoner factors and superconducting transition temperatures have been calculated, including the effect of spin fluctuations. It is found that spin fluctuations are important for a good description of superconductivity. Moreover they can explain many experimental trends; in particular they show the increase of the transition temperature with pressure in NbZr compounds.

  2. Temperature dependence of enthalpies and entropies of formation and migration of mono-vacancy in BCC iron

    Science.gov (United States)

    Wen, Haohua; Woo, C. H.

    2014-12-01

    Entropies and enthalpies of vacancy formation and diffusion in BCC iron are calculated for each temperature directly from free-energies using phase-space trajectories obtained from spin-lattice dynamics simulations. Magnon contributions are found to be particularly substantial in the temperature regime near the α-β (ferro/para-magnetic) transition. Strong temperature dependence and singular behavior can be seen in this temperature regime, reflecting magnon softening effects. Temperature dependence of the lattice component in this regime is also much more significant compared to previous estimations based on Arrhenius-type fitting. Similar effects on activation processes involving other irradiation-produced defects in magnetic materials are expected.

  3. A new parameterization for ice cloud optical properties used in BCC-RAD and its radiative impact

    International Nuclear Information System (INIS)

    A new parameterization of the solar and infrared optical properties of ice clouds that considers the multiple habits of ice particles was developed on the basis of a prescribed dataset. First, the fitting formulae of the bulk extinction coefficient, single-scatter albedo, asymmetry factor, and δ-function forward-peak factor at the given 65 wavelengths as a function of effective radius were created for common scenarios, which consider a greater number of wavelengths and are more accurate than those used previously. Then, the band-averaged volume extinction and absorption coefficients, asymmetry factor and forward-peak factor of ice cloud were derived for the BCC-RAD (Beijing Climate Center radiative transfer model) using a parameter reference table. Finally, the newly developed and the original schemes in the BCC-RAD and the commonly used Fu Scheme of ice cloud were all applied to the BCC-RAD. Their influences on radiation calculations were compared using the mid-latitude summer atmospheric profile with ice clouds under no-aerosol conditions, and produced a maximum difference of approximately 30.0 W/m2 for the radiative flux, and 4.0 K/d for the heating rate. Additionally, a sensitivity test was performed to investigate the impact of the ice crystal density on radiation calculations using the three schemes. The results showed that the maximum difference was 68.1 W/m2 for the shortwave downward radiative flux (for the case of perpendicular solar insolation), and 4.2 K/d for the longwave heating rate, indicating that the ice crystal density exerts a significant effect on radiation calculations for a cloudy atmosphere. - Highlights: • A new parameterization of the radiative properties of ice cloud was obtained. • More accurate fitting formulae of them were created for common scenarios. • The band-averaged of them were derived for our radiation model of BCC-RAD. • We found that there exist large differences of results among different ice schemes. • We found

  4. Choosing weights in optimal solutions for DEA-BCC models by means of a N-dimensional smooth frontier

    Directory of Open Access Journals (Sweden)

    Flávia Badini Nacif

    2009-12-01

    Full Text Available The DEA (Data Envelopment Analysis smoothed frontier was introduced to solve the problem of multiple optimal solutions in the extreme efficient DMUs (Decision Making Units, which hinders the knowledge of the substitution rates (tradeoffs. It consists of changing the original frontier (piecewise linear for a smoothed one, being as close as possible to the original one, and having continuous partial derivates at every point. First, a solution was developed only for the BCC (Banker, Charnes and Cooper model with either a single input or a single output. Then, it was generalized for the N-dimensional BCC model with simultaneous multiplicity of inputs and outputs, but limited by the fact that the polynomial of the output needs to be a linear one. The present article presents a general model, which not only expunges the limitations of the previous models but also includes them.A suavização da fronteira DEA (Data Envelopment Analysis - Análise Envoltória de Dados surgiu como uma solução do problema das múltiplas soluções ótimas nas DMUs (Decision Making Units - Unidades Tomadoras de Decisão extremo-eficientes, o que impossibilita o conhecimento das razões de substituição (tradeoffs. Ela consiste na substituição da fronteira original (linear por partes por outra suavizada, de modo que esta fronteira suavizada seja próxima da original, e que tenha derivadas contínuas em todos os pontos. Inicialmente foi desenvolvida solução apenas para o caso do modelo BCC (Banker, Charnes e Cooper com apenas um input, ou apenas um output. Em seguida obteve-se uma generalização da solução para o caso BCC N-dimensional com multiplicidade simultânea dos inputs e dos outputs, porém com a limitação da linearidade do polinômio dos outputs. O presente artigo vem apresentar um modelo geral, que elimina as limitações dos modelos anteriores, e também os engloba.

  5. Effect of heat treatment on structure and magnetic properties of FeCoNi/CNTs nanocomposites

    Indian Academy of Sciences (India)

    H Q Wu; D M Xu; Q Wang; Y Z Yao; Q Y Wang; G Q Su

    2008-10-01

    Fe46Co35Ni19/CNTs nanocomposites have been prepared by an easy two-step route including adsorption and heat treatment processes. We investigated the effect of heat treatment conditions on structure, morphology, nanoparticle sizes and magnetic properties of the Fe46Co35Ni19 alloy nanoparticles attached on the carbon nanotubes by X-ray powder diffraction (XRD), scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HRTEM), energy-disperse X-ray spectroscopy (EDS) and vibrating sample magnetometer (VSM). When the reducing temperature changes from 300–450°С, a transition of the crystalline structure from bcc phase to – dual phase and an increase in particle size of Fe46Co35Ni19 nanoparticles together with a local maximum at 350°С are observed. Meanwhile, the saturation magnetization (s) for Fe46Co35Ni19 nanoparticles increases with the increase of reducing temperature and the coercivity (c) decreases rapidly with a local minimum at 350°С. When the reducing time () changes from 2–5 h, bcc phase is predominant in the Fe46Co35Ni19 alloy particles. Both the particle size and s have a maximum at = 3 h, and the c reaches a maximum at = 4 h.

  6. Mechanical properties testing of several 800 MeV proton irradiated BCC metals and alloys

    International Nuclear Information System (INIS)

    A spallation neutron source for the 600-MeV proton accelerator facility at the Swiss Institute for Nuclear Research (SIN) consists of a vertical cylinder filled with molten Pb-Bi. The proton beam enters the cylinder, passing upward through a window in contact with the Pb-Bi eutectic liquid. Investigations are underway at the 800-MeV proton accelerator at LAMPF to test the performance of candidate SIN window materials. Based on considerations of chemical compatibility with molten Pb-Bi, as well as radiation damage mechanisms, Fe, Ta, Fe-2.25Cr-1Mo, and Fe-12Cr-1Mo (Ht-9) were chosen as candidate materials. Sheet tensile samples were sealed inside capsules containing Pb-Bi and were proton-irradiated at LAMPF to two fluences, 4.8 and 54 x 1023 p/m2. The beam current was approximately equal to the 1 mA anticipated for the upgraded SIN accelerator. Yield and ultimate strengths increased upon irradiation in all materials, while the ductility decreased. The pure metals, Ta and Fe, exhibited the greatest radiation hardening and embrittlement. The HT-9 alloy showed the smallest changes in strength and ductility

  7. Atomistic study on the FCC/BCC interface structure with {112}KS orientation

    Energy Technology Data Exchange (ETDEWEB)

    Kang, Keonwook [Los Alamos National Laboratory; Beyerlein, Irene [Los Alamos National Laboratory

    2011-09-23

    In this study, atomistic simulation is used to explore the atomic interface structure, the intrinsic defect network, and mechanism of twin formation from the {112}KS Cu-Nb interface. The interface structure of different material systems AI-Fe and AI-Nb are also compared with Cu-Nb interface.

  8. Study on lattice stability in first principles of hcp-,fcc-and bcc-Sc%hcp-,fcc-和bcc-Sc晶格稳定性的第一原理研究

    Institute of Scientific and Technical Information of China (English)

    陶辉锦; 刘玲; 陈伟民; 文杰斌; 杨巧然

    2009-01-01

    分别采用第一原理总能赝势平面波的局域密度近似LDA(Local density approximation)和广义梯度近似GGA(Generalized gradient approximation)两种近似方法计算hcp-,fcc-和bcc-Sc的晶格常数、总能和态密度,并将实验值与以上两种方法以及CALPHAD方法的计算结果进行对比研究,发现采用LDA和GGA的计算结果均为△Gbcc-hcp>△Gfcc-hcp>0,与CALPHAD方法外推的结果△Gfcc-hcp>△Gbcc-hcp>0不一致.用LDA方法计算的hcp-,fcc-和bcc-Sc的晶格常数和原子体积较GGA方法的计算结果小,但总能绝对值偏大.LDA方法与GGA方法的态密度曲线形状基本一致,但LDA得到的s和p态电子占据数比GGA方法的偏小.

  9. The Integrated Calcium II Triplet as a Metallicity Indicator: Comparisons with High Resolution [Fe/H] in M31 Globular Clusters

    CERN Document Server

    Sakari, Charli M

    2015-01-01

    Medium resolution (R=4,000 to 9,000) spectra of the near infrared Ca II lines (at 8498, 8542, and 8662 A) in M31 globular cluster integrated light spectra are presented. In individual stars the Ca II triplet (CaT) traces stellar metallicity; this paper compares integrated CaT strengths to well determined, high precision [Fe/H] values from high resolution integrated light spectra. The target globular clusters cover a wide range in metallicity (from [Fe/H] = -2.1 to -0.2). While most are older than 10 Gyr, some may be of intermediate age (2-6 Gyr). A handful (3-6) have detailed abundances (e.g. low [Ca/Fe]) that indicate they may have been accreted from dwarf galaxies. Using various measurements and definitions of CaT strength, it is confirmed that for GCs with [Fe/H] < -0.4 and older than 2 Gyr the integrated CaT traces cluster [Fe/H] to within about 0.2 dex, independent of age. CaT lines in metal rich GCs are very sensitive to nearby atomic lines (and TiO molecular lines in the most metal rich GCs), largel...

  10. The c/a Ratio in Quenched Fe-C and Fe-N steels - a Heuristic Story

    Energy Technology Data Exchange (ETDEWEB)

    Sherby, O; Wadsworth, J; Lesuer, D; Syn, C

    2006-01-31

    The body-centered tetragonal (BCT) structure in quenched Fe-C steels is usually illustrated to show a linear change in the c and a axes with an increase in carbon content from 0 to 1.4%C. The work of Campbell and Fink, however, shows that this continuous linear relationship is not correct. Rather, it was shown that the body-centered-cubic (BCC) structure is the stable structure from 0 to 0.6 wt%C with the c/a ratio equal to unity. An abrupt change in the c/a ratio to 1.02 occurs at 0.6 wt%C. The BCT structure forms, and the c/a ratio increases with further increase in carbon content. An identical observation is noted in quenched Fe-N steels. This discontinuity is explained by a change in the transformation process. It is proposed that a two-step transformation process occurs in the low carbon region, with the FCC first transforming to HCP and then from HCP to BCC. In the high carbon region, the FCC structure transforms to the BCT structure. The results are explained with the Engel-Brewer theory of valence and crystal structure of the elements. An understanding of the strength of quenched iron-carbon steels plays a key role in the proposed explanation of the c/a anomaly based on interstitial solutes and precipitates.

  11. The Amounts of As, Au, Br, Cu, Fe, Mo, Se and Zn in Normal and Uraemic Human whole Blood. A. Comparison by Means of Neutron Activation Analysis

    International Nuclear Information System (INIS)

    Quantitative determination of the elements As, Au, Br, Cu, Fe, Mo, Se and Zn have been performed in normal and uraemic human whole blood by means of H2SO4 - H-O- digestion, distillation and ion exchange, combined with gamma-spectrometric analysis. The uraemic blood was found to contain about 10 times as much As and twice as much Mo as did the normal blood. As regards Fe, the uraemic blood contained slightly less than the normal blood. For the other elements there were no detectable difference

  12. Equilibrium fluid-crystal interfacial free energy of bcc-crystallizing aqueous suspensions of polydisperse charged spheres

    Science.gov (United States)

    Palberg, Thomas; Wette, Patrick; Herlach, Dieter M.

    2016-02-01

    The interfacial free energy is a central quantity in crystallization from the metastable melt. In suspensions of charged colloidal spheres, nucleation and growth kinetics can be accurately measured from optical experiments. In previous work, from these data effective nonequilibrium values for the interfacial free energy between the emerging bcc nuclei and the adjacent melt in dependence on the chemical potential difference between melt phase and crystal phase were derived using classical nucleation theory (CNT). A strictly linear increase of the interfacial free energy was observed as a function of increased metastability. Here, we further analyze these data for five aqueous suspensions of charged spheres and one binary mixture. We utilize a simple extrapolation scheme and interpret our findings in view of Turnbull's empirical rule. This enables us to present the first systematic experimental estimates for a reduced interfacial free energy, σ0 ,b c c, between the bcc-crystal phase and the coexisting equilibrium fluid. Values obtained for σ0 ,b c c are on the order of a few kBT . Their values are not correlated to any of the electrostatic interaction parameters but rather show a systematic decrease with increasing size polydispersity and a lower value for the mixture as compared to the pure components. At the same time, σ0 also shows an approximately linear correlation to the entropy of freezing. The equilibrium interfacial free energy of strictly monodisperse charged spheres may therefore be still greater.

  13. Microstructure, hardness and corrosion properties investigation of Ti and Nb Added FeNiAICuCrTixNby high entropy alloys

    International Nuclear Information System (INIS)

    Traditional metallic alloying theory suggests that multiple alloying elements in an alloy may lead to the formation of many compounds with complex microstructure and poor mechanical properties. To overcome this problem, new type of metallic alloys called High Entropy Alloy (HEA) with at least 5 elements with equimolar ratios were developed. In this study, FeNiAICuCrTixNby (x=0, 0.5, 1.0, 1.5 and y= 0, 0.5, 1.0, 1.5) alloys have been prepared using arc melting technique in Ar atmosphere. Microstructural studies using scanning electron microscope (SEM) showed gray equiaxed grains and bright grain boundary phases. With the increase in Ti content, amount of grain boundary phases is seen to decrease. X-Ray diffraction (XRD) results of Ti containing samples showed that the samples have two BCC phases (BCC1 and BCC2) suggesting that both the phases observed in SEM are BCC phases with different lattice parameters. Grain boundary phase is found to be rich in Cu and could be attributed to the positive mixing enthalpy of Cu with the rest of the elements in the alloy. SEM micrographs showed that Nb containing samples have dendritic and interdendritic phases and the niobium is mostly found in the dendritic phase. XRD investigation showed that Nb is FCC stabilizer and amount of grain boundary BCC phase is seen to decrease with the increase in the Nb content. Samples with both Nb and Ti addition showed FCC and BCC structure with Nb rich FCC dendritic phase as dominant phase. Though, individual Nb and Ti additions have resulted in increase in hardness, combined addition have resulted in highest hardness of 797 HV. Polarization corrosion test have showed that Ti and Nb addition have resulted in decreased corrosion resistance. (author)

  14. Performance Comparison of Two Newly Developed Bimetallic (X-Mo/Al2O3, X=Fe or Co) Catalysts for Reverse Water Gas Shift Reaction

    Institute of Scientific and Technical Information of China (English)

    Abolfazl Gharibi Kharaji; Ahmad Shariati

    2016-01-01

    The performance of the two newly developed bimetallic catalysts based on the precursor, Mo/Al2O3, was com-pared for reverse water gas shift (RWGS) reaction. The structures of the precursor and the catalysts were studied using X-ray diffraction (XRD), Brunauer–Emmett–Teller (BET) analysis, inductively coupled plasma-atomic emission spec-trometry (ICP-AES), CO chemisorption, temperature programmed reduction of hydrogen (H2-TPR) and scanning electron microscopy (SEM) techniques. The activity of Fe-Mo and Co-Mo catalysts was compared in a ifxed bed reactor at different temperatures. It is shown that the Co-Mo catalyst has higher CO2 conversion at all temperature level. The time-on-stream (TOS) analysis of the activity of catalysts for the RWGS reaction was carried out over a continuous period of 60 h for both catalysts. The Fe-Mo/Al2O3 catalyst exhibits good stability within a period of 60 h, however, the Co-Mo/Al2O3 is gradually deactivated after 50 h of reaction time. Existence of Fe2(MoO4)3 phase in Fe-Mo/Al2O3 catalyst makes this catalyst more stable for RWGS reaction.

  15. Induction of genomic instability in TK6 human lymphoblasts exposed to 137Cs gamma radiation: comparison to the induction by exposure to accelerated 56Fe particles

    Science.gov (United States)

    Evans, Helen H.; Horng, Min-Fen; Ricanati, Marlene; Diaz-Insua, M.; Jordan, Robert; Schwartz, Jeffrey L.

    2003-01-01

    The induction of genomic instability in TK6 human lymphoblasts by exposure to (137)Cs gamma radiation was investigated by measuring the frequency and characteristics of unstable clones isolated approximately 36 generations after exposure. Clones surviving irradiation and control clones were analyzed for 17 characteristics including chromosomal aberrations, growth defects, alterations in response to a second irradiation, and mutant frequencies at the thymidine kinase and Na(+)/K(+) ATPase loci. Putative unstable clones were defined as those that exhibited a significant alteration in one or more characteristics compared to the controls. The frequency and characteristics of the unstable clones were compared in clones exposed to (137)Cs gamma rays or (56)Fe particles. The majority of the unstable clones isolated after exposure to either gamma rays or (56)Fe particles exhibited chromosomal instability. Alterations in growth characteristics, radiation response and mutant frequencies occurred much less often than cytogenetic alterations in these unstable clones. The frequency and complexity of the unstable clones were greater after exposure to (56)Fe particles than to gamma rays. Unstable clones that survived 36 generations after exposure to gamma rays exhibited increases in the incidence of dicentric chromosomes but not of chromatid breaks, whereas unstable clones that survived 36 generations after exposure to (56)Fe particles exhibited increases in both chromatid and chromosome aberrations.

  16. Connection between the microstructure of steels Fe-23 % Ni, Fe-33 % Ni, Fe-23 % Ni-0.4 % C and Fe-Cr-Ni 18-10 in the austenitic or martensitic state and their behaviour after cathodic loading with tritium

    International Nuclear Information System (INIS)

    The hydrogen trapping phenomenon is studied by high resolution autoradiography and the subsequent crack formation is also studied. The aim is to improve the knowledge of hydrogen embrittlement in bcc and fcc lattices, allowing a better use of industrial iron base alloys, especially stainless steels and austenitic steels with a high nickel content used in the nuclear industry. The influence of trapped hydrogen in the microstructure is studied in the following structures: an alloy with a high density of dislocations Fe-23 % Ni, a twinned martensite in Fe-23 % Ni - 0.4 % C and in Fe-33 % Ni and some austenitic alloys (austenitic stainless steel and Fe-Ni alloys). In the first chapter microstructural behaviour is recalled for studied alloys and a brief bibliography on hydrogen embrittlement of metals is presented. In the second chapter experimental techniques, are described. Experimental results and discussions will be exposed later in the second part

  17. Influence of interfaces on the magnetic properties of submicron FeCo elements

    Energy Technology Data Exchange (ETDEWEB)

    Kazakova, Olga E-mail: olga.kazakova@npl.co.uk; Hanson, Maj; Waeppling, Roger; Yu, A.C.C

    2004-05-01

    We investigate the influence of interfaces on the properties of patterned elliptical elements made of epitaxial (BCC) Fe2/Co6 multilayers and polycrystalline Fe{sub 25}Co{sub 75} alloy films, both containing 75 at% Co. Magnetic force microscopy shows that the formation of stable single domains in zero field is more likely in ellipses made of the alloy than of the multilayers. Magnetization measurements demonstrate considerably different behaviour of elements made of homogeneous and layered films, which imply that the magnetization reversal occurs through the formation of quasi-single domain states in the Fe{sub 25}/Co{sub 75} ellipses and mainly by gradual rotation and switching in the FeCo elements.

  18. A Study about Fe-Ni Mechanical Alloying Process by Dry and Wet Method

    Institute of Scientific and Technical Information of China (English)

    ZHOU Pei-heng; DENG Long-jiang; XIE Jian-liang; LIANG Di-fei; CHEN Liang

    2005-01-01

    The evolutions of microstructure of Fe0.85Ni0.15 products, which were prepared by mechanical alloying (MA) with and without process control agent (PCA), were studied using X-ray diffraction and scanning electron microscopy respectively. After MA without PCA (dry method) for 30h, Fe0.85Ni0.15 nanocrystalline alloy powders with bcc-Fe(Ni) phase were obtained; however, powders milled with PCA (wet method) from 20 to 90 h, were unalloyed Fe-Ni mixtures with balanced morphology. It seems that dry method works efficiently in nanocrystalline alloying while wet method postpones MA but functionally fines the morphology of materials. Finally, the results were discussed considering the MA kinetics.

  19. Investigation of high strength metastable hypereutectic ternary Ti-Fe-Co and quaternary Ti-Fe-Co-(V, Sn) alloys

    Energy Technology Data Exchange (ETDEWEB)

    Louzguine-Luzgin, Dmitri V. [Institute for Materials Research, Tohoku University, Aoba-Ku, Sendai 980-8577 (Japan)]. E-mail: dml@imr.tohoku.ac.jp; Louzguina-Luzgina, Larissa V. [SORST Project, Japan Science and Technology Agency, Sendai 985-8577 (Japan); Kato, Hidemi [Institute for Materials Research, Tohoku University, Aoba-Ku, Sendai 980-8577 (Japan); Inoue, Akihisa [Institute for Materials Research, Tohoku University, Aoba-Ku, Sendai 980-8577 (Japan)

    2007-05-31

    The high strength metastable Ti-Fe-Co alloys were produced by arc-melting in the shape of distorted semi-spherical ingots with the dimensions of about 25-30 mm in diameter and 7-10 mm in height. The structure of the hypereutectic Ti-Fe-Co alloys (at Fe/Co ratio {>=}1) studied by X-ray diffractometry and scanning electron microscopy consisted of the primary dendrites of an ordered cP2 Ti(Fe, Co) compound and an eutectic consisting of the cP2 Ti(Fe, Co) compound and a disordered BCC cI2 {beta}-Ti solid solution. The strongest Ti-Fe-Co alloys have a hypereutectic structure and exhibit a high strength exceeding 2000 MPa and a plastic deformation of about 15%. The quaternary Ti{sub 67}Fe{sub 14}Co{sub 14}Sn{sub 5} alloy exhibits a high strength of 1830 MPa and the largest plastic strain of 24%. The deformation behavior and the fractography of Ti-Fe-Co and Ti-Fe-Co-Sn alloys are studied in detail. The formation of a composite-like structure with hard carcass of the intermetallic phase in the relatively soft eutectic matrix enabled both high strength and ductility. The accommodation deformation can be explained by the intergranular sliding of the primary Ti(Fe, Co) dendrites in the softer eutectic matrix. Rough primary dendrites and eutectic rods of the cP2 intermetallic phase act as efficient barriers for shear strain and cracks propagation, while fine eutectic rods of submicron size are quite effortlessly cut by deformation bands and cracks. It is shown that the high strength and ductility values for Ti-based alloys can be achieved without using the injection mould casting or rapid solidification procedure.

  20. Microstructural and magnetic characterization of iron precipitation in Ni-Fe-Al alloys

    Energy Technology Data Exchange (ETDEWEB)

    Duman, Nagehan; Mekhrabov, Amdulla O.; Akdeniz, M. Vedat, E-mail: akdeniz@metu.edu.tr

    2011-06-15

    The influence of annealing on the microstructural evolution and magnetic properties of Ni{sub 50}Fe{sub x}Al{sub 50-x} alloys for x = 20, 25, and 30 has been investigated. Solidification microstructures of as-cast alloys reveal coarse grains of a single B2 type {beta}-phase and typical off eutectic microstructure consisting of proeutectic B2 type {beta} dendrites and interdendritic eutectic for x = 20 and x > 20 at.% Fe respectively. However, annealing at 1073 K results in the formation of FCC {gamma}-phase particles along the grain boundaries as well as grain interior in x = 20 at.% Fe alloy. The volume fraction of interdentritic eutectic regions tend to decrease and their morphologies start to degenerate by forming FCC {gamma}-phase for x > 20 at.% Fe alloys with increasing annealing temperatures. Increasing Fe content of alloys induce an enhancement in magnetization and a rise in the Curie transition temperature (T{sub C}). Temperature scan magnetic measurements and transmission electron microscopy reveal that a transient rise in the magnetization at temperatures well above the T{sub C} of the alloys would be attributed to the precipitation of a nano-scale ferromagnetic BCC {alpha}-Fe phase. Retained magnetization above the Curie transition temperature of alloy matrix, together with enhanced room temperature saturation magnetization of alloys annealed at favorable temperatures support the presence of ferromagnetic precipitates. These nano-scale precipitates are shown to induce significant precipitation hardening of the {beta}-phase in conjunction with enhanced room temperature saturation magnetization in particular when an annealing temperature of 673 K is used. - Research Highlights: {yields} Evolution of microstructure and magnetic properties with varying Fe content. {yields} Transient rise in magnetization via the formation of ferromagnetic phase. {yields} Enhancements in saturation magnetization owing to precipitated ferromagnetic phase. {yields} Nanoscale

  1. Vertical Cloudiness over East Asia Simulated by Different BCC_AGCM Models%不同分辨率BCC_AGCM模式对东亚区域垂直云量的模拟

    Institute of Scientific and Technical Information of China (English)

    孙国荣; 李昀英; 寇雄伟; 方乐锌; 高翠翠

    2016-01-01

    The ISCCP (International Satellite Cloud Climatology Project) and NCEP (National Centers for Environmental Prediction) datasets have been exploited to investigate the vertical cloudiness over East Asia simulated by BCC_AGCM2.1 (Beijing Climate Center_Atmospheric General Circulation Model 2.1) and BCC_AGCM2.2. The sources of errors are also explored in this paper. The two models generally can well simulate the distribution of total cloud amount and vertical changes in cloudiness along the topography, however, the simulated cloudiness is less than observations. The cloud cover simulated by AGCM2.2 is less than that by AGCM2.1. Despite the better representation of complex terrain, AGCM2.2 does not show any advantages of the high resolution. The poor performance of the model in the simulation of circulation fields in eastern China leads to underestimation of cloudiness, particularly in the AGCM2.2 simulation. Meanwhile, the overestimation of relative humidity in the upper troposphere results in more simulated cloudiness than observations. The underestimation of relative humidity near the ocean surface and unrealistically small moisture content simulated by the model in Sichuan Basin and its surrounding area in the cold season lead to less cloud amount in the model result. The simulated cloudiness is sensitive to relative humidity. The response of cloudiness to vertical velocity and stability is significant but has little regional difference in both models. The coefficient in the relationship between cloudiness and relative humidity in the model needs to be adjusted and should be more conducive to the production of clouds.%基于ISCCP(International Satellite Cloud Climatology Project)和NCEP(National Centers for Environmental Prediction)资料分析了BCC_AGCM2.1(Beijing Climate Center_Atmospheric General Circulation Model 2.1)和BCC_AGCM2.2模拟的云在东亚的垂直分布特点,并探讨了误差来源。两个模式大体上模拟出了总云量的

  2. Ab initio calculations of mechanical properties of bcc W–Re–Os random alloys: effects of transmutation of W

    Science.gov (United States)

    Li, Xiaojie; Schönecker, Stephan; Li, Ruihuan; Li, Xiaoqing; Wang, Yuanyuan; Zhao, Jijun; Johansson, Börje; Vitos, Levente

    2016-07-01

    To examine the effect of neutron transmutation on tungsten as the first wall material of fusion reactors, the elastic properties of W1‑x‑y  Re x  Os y (0  ⩽  x, y  ⩽  6%) random alloys in body centered cubic (bcc) structure are investigated systematically using the all-electron exact muffin-tin orbitals (EMTO) method in combination with the coherent-potential approximation (CPA). The calculated lattice constant and elastic properties of pure W are consistent with available experiments. Both Os and Re additions reduce the lattice constant and increase the bulk modulus of W, with Os having the stronger effect. The polycrystalline shear modulus, Young’s modulus and the Debye temperature increase (decrease) with the addition of Re (Os). Except for C 11, the other elastic parameters including C 12, C 44, Cauchy pressure, Poisson ratio, B/G, increase as a function of Re and Os concentration. The variations of the latter three parameters and the trend in the ratio of cleavage energy to shear modulus for the most dominant slip system indicate that the ductility of the alloy enhances with increasing Re and Os content. The calculated elastic anisotropy of bcc W slightly increases with the concentration of both alloying elements. The estimated melting temperatures of the W–Re–Os alloy suggest that Re or Os addition will reduce the melting temperature of pure W solid. The classical Labusch–Nabarro model for solid-solution hardening predicts larger strengthening effects in W1‑y  Os y than in W1‑x  Re x . A strong correlation between C‧ and the fcc–bcc structural energy difference for W1‑x‑y  Re x  Os y is revealed demonstrating that canonical band structure dictates the alloying effect on C‧. The structural energy difference is exploited to estimate the alloying effect on the ideal tensile strength in the [0 0 1] direction.

  3. Evaluation of Solid-Solution Hardening of Fe-27 at. pct Al by Vanadium and Comparison to Precipitation Strengthening by Vanadium Carbides

    Science.gov (United States)

    Kratochvíl, Petr; Pešička, Josef; Král, Robert; Švec, Martin; Palm, Martin

    2015-11-01

    The compressive yield stress of Fe-27Al- xV(-C) ( x = 0 to 4 at. pct) at 1073 K (800 °C) has been determined. The increase of the yield stress of Fe-Al by increasing vanadium content is explained by solid-solution hardening. The experimentally observed values of the yield stress at 1073 K (800 °C) are compared with the strengthening given by theories evaluating the interaction between solute atoms and dislocations. The experimental results fit well the increase of the yield stress by the interaction of the solute atoms with screw dislocations. Further increase in yield strength in similar alloys due to vanadium carbides is documented. Precipitated carbides were identified by transmission electron microscopy and Kikuchi patterns. Although precipitation of vanadium carbides increases the compressive yield stress, they also could result in premature failure in tension as their highly anisotropic shape may facilitate crack nucleation.

  4. Stability of Ferromagnetism in Fe, Co, and Ni Metals under High Pressure with GGA and GGA+U

    Energy Technology Data Exchange (ETDEWEB)

    Shoaib Mohammed, Yousif [State key Laboratory for Superhard Materials and Department of Physics, Jilin University, Changchun 130012 (China); Department of Physics, University of Dalanj, Dalanj (Sudan); Yan Yu, E-mail: yanyu@jlu.edu.c [State key Laboratory for Superhard Materials and Department of Physics, Jilin University, Changchun 130012 (China); Wang Hongxia; Li Kai; Du Xiaobo [State key Laboratory for Superhard Materials and Department of Physics, Jilin University, Changchun 130012 (China)

    2010-03-15

    The stability of the ferromagnetic state in Fe, Co, and Ni metals under high pressure is investigated using generalized gradient approximation (GGA) and GGA+U within the density functional theory (DFT). It is found that the ferromagnetic state under pressure is very different for Fe, Co, and Ni metals, and is closely associated with the crystal structure. In the case of Fe, a ferromagnetic bcc ground state is obtained at ambient pressure and a nonmagnetic hcp ground state is found at pressure around 12 and 115 GPa for GGA and GGA+U, respectively. For Co, the phase transition from a ferromagnetic hcp to a nonmagnetic fcc is found around 107 GPa for GGA. In contrast to Fe and Co, a ferromagnetic fcc state in Ni is maintained even at 200 GPa. The calculated results suggest that the suppression of ferromagnetism in Fe, Co, and Ni is due to pressure-induced decrease of the density of state at the Fermi level.

  5. Crystallization and Hardness of Melt Spun Fe73Si13B9Nb4Cu1 Alloy

    Institute of Scientific and Technical Information of China (English)

    J.I.Akhter; M.Iqbal; M.Siddique; M.Abmad; M.A.Haq; M.A.Shaikh; Z.Q.Hu

    2009-01-01

    An alloy having composition Fe73Si13B9Nb4Cu1 was synthesized by melt spinning to investigate the kinetics of crystallization. Techniques of differential scanning calorimetry (DSC), X-ray diffraction (XRD) and Mossbauer spectroscopy were employed to characterize the phases produced due to annealing at various temperatures. High temperature DSC revealed two stage crystallization reactions. First stage, crystallization occurs at temperature around 514℃ with the production of α-Fe (bcc) and Fe3Si phases. In the second stage, Fe2B and α-Fe (Si,Nb) phases were produced. Mossbauer results revealed the formation of Fe3Si, Fe13Si3 and Fe7Si1 in the first stage and Fe3Si, Fe13Si3, Fe2B and α-Fe (Si,Nb) phases in the second stage of crystallization. An abrupt change in average internal magnetic field was observed at 500℃. The maximum hardness value was found for the sample heat-treated at 500℃.

  6. Interplay between intrinsic point defects and low-angle grain boundary in bcc tungsten: effects of local stress field

    Science.gov (United States)

    Niu, Liang-Liang; Zhang, Ying; Shu, Xiaolin; Jin, Shuo; Zhou, Hong-Bo; Gao, Fei; Lu, Guang-Hong

    2015-06-01

    We have used molecular statics in conjunction with an embedded atom method to explore the interplay between native point defects (vacancies and self-interstitials (SIAs)) and a low-angle grain boundary (GB) in bcc tungsten. The low-angle GB has biased absorption of SIAs over vacancies. We emphasize the significance of phenomena such as vacancy delocalization and SIA instant absorption around the GB dislocation cores in stabilizing the defect structures. Interstitial loading into the GB can dramatically enhance the interaction strength between the point defects and the GB due to SIA clustering (SIA cloud formation) or SIA vacancy recombination. We propose that the ‘maximum atom displacement’ can complement the ‘vacancy formation energy’ in evaluating unstable vacancy sites. Calculations of point defect migration barriers in the vicinity of GB dislocation cores show that vacancies and SIAs preferentially migrate along the pathways in the planes immediately above and below the core, respectively.

  7. Interplay between intrinsic point defects and low-angle grain boundary in bcc tungsten: effects of local stress field

    International Nuclear Information System (INIS)

    We have used molecular statics in conjunction with an embedded atom method to explore the interplay between native point defects (vacancies and self-interstitials (SIAs)) and a low-angle grain boundary (GB) in bcc tungsten. The low-angle GB has biased absorption of SIAs over vacancies. We emphasize the significance of phenomena such as vacancy delocalization and SIA instant absorption around the GB dislocation cores in stabilizing the defect structures. Interstitial loading into the GB can dramatically enhance the interaction strength between the point defects and the GB due to SIA clustering (SIA cloud formation) or SIA vacancy recombination. We propose that the ‘maximum atom displacement’ can complement the ‘vacancy formation energy’ in evaluating unstable vacancy sites. Calculations of point defect migration barriers in the vicinity of GB dislocation cores show that vacancies and SIAs preferentially migrate along the pathways in the planes immediately above and below the core, respectively. (paper)

  8. Microstructural studies of hydrogen and deuterium in bcc refractory metals. Progress report, 1 May 1979-31 July 1980

    International Nuclear Information System (INIS)

    Over the past four years this research has been principally concerned with uncovering the microstructural atomic arrangements in alloys of hydrogen and deuterium with bcc refractory metals. Because these are interstitial phases in which the host metal lattice is substantially deformed by the incorporation of the H(D) atoms, there are pronounced x-ray scattering effects. X-ray diffraction has, therefore, been the main structural tool. A main objective of the project has been to determine the degree to which phase relations and solid solution properties in metal-hydride alloys depend upon the hydrogen-hydrogen interaction via the displacement field of the metal atoms. This has often included the elucidation of subtle thermodynamic properties which are revealed in structural studies

  9. The Role of Shear in the Onset of Iron's bcc to hcp Stress--Induced Phase Transition

    Science.gov (United States)

    Lew, A.; Caspersen, K.; Ortiz, M.; Carter, E.

    2003-12-01

    Iron presents a martensitic phase transition from bcc to hcp at an approximate pressure of 13 GPa. The exact onset pressure has been determined to have values ranging from 9 to 16 GPa by several different experimental results. We propose a multiscale model for Iron, with all necessary quantities computed exclusively from first--principles. In this model, we account for all shear components of the deformation, finding that they play a crucial role in its onset, even for very small amounts of shear. Briefly, the model consists of constructing the energy landscape in all six-components of strain. Then, for a given deformation of a representative sample, we minimize its energy by possibly accomodating martensitic laminates inside it, in the spirit of a spinodal decomposition. We will describe the model in detail and show how the onset pressure varies when shear is present, as well as the mixed states encoutered upon transformation.

  10. Assessment of hardening due to dislocation loops in bcc iron: Overview and analysis of atomistic simulations for edge dislocations

    Science.gov (United States)

    Bonny, G.; Terentyev, D.; Elena, J.; Zinovev, A.; Minov, B.; Zhurkin, E. E.

    2016-05-01

    Upon irradiation, iron based steels used for nuclear applications contain dislocation loops of both and ½ type. Both types of loops are known to contribute to the radiation hardening and embrittlement of steels. In the literature many molecular dynamics works studying the interaction of dislocations with dislocation loops are available. Recently, based on such studies, a thermo-mechanical model to threat the dislocation - dislocation loop (DL) interaction within a discrete dislocation dynamics framework was developed for ½ loops. In this work, we make a literature review of the dislocation - DL interaction in bcc iron. We also perform molecular dynamics simulations to derive the stress-energy function for loops. As a result we deliver the function of the activation energy versus activation stress for loops that can be applied in a discrete dislocation dynamics framework.

  11. Quantum statistics in the spin-lattice dynamics simulation of formation and migration of mono-vacancy in BCC iron

    Science.gov (United States)

    Wen, Haohua; Woo, C. H.

    2016-03-01

    Contributions from the vibrational thermodynamics of phonons and magnons in the dynamic simulations of thermally activated atomic processes in crystalline materials were considered within the framework of classical statistics in conventional studies. The neglect of quantum effects produces the wrong lattice and spin dynamics and erroneous activation characteristics, sometimes leading to the incorrect results. In this paper, we consider the formation and migration of mono-vacancy in BCC iron over a large temperature range from 10 K to 1400 K, across the ferro/paramagnetic phase boundary. Entropies and enthalpies of migration and formation are calculated using quantum heat baths based on a Bose-Einstein statistical description of thermal excitations in terms of phonons and magnons. Corrections due to the use of classical heat baths are evaluated and discussed.

  12. Ab initio calculation of the bcc Mo-Al (molybdenum-aluminium) phase diagram: Implications for the nature of the {zeta}{sub 2}-MoAl phase

    Energy Technology Data Exchange (ETDEWEB)

    Gonzales-Ormeno, Pablo Guillermo [Computational Materials Science Laboratory, Departamento de Engenharia Metalurgica e de Materiais, Escola Politecnica da Universidade de Sao Paulo, Av. Prof. Mello Moraes, 2463-CEP 05508-900 Sao Paulo-SP (Brazil); Petrilli, Helena Maria [Departamento de Fisica dos Materiais e Meca-hat nica, Instituto de Fisica da Universidade de Sao Paulo, CP 66318, CEP 05315-970 Sao Paulo-SP (Brazil)]. E-mail: hmpetril@macbeth.if.usp.br; Schoen, Claudio Geraldo [Computational Materials Science Laboratory, Departamento de Engenharia Metalurgica e de Materiais, Escola Politecnica da Universidade de Sao Paulo, Av. Prof. Mello Moraes, 2463-CEP 05508-900 Sao Paulo-SP (Brazil)]. E-mail: schoen@usp.br

    2005-09-15

    The metastable phase diagram of the bcc-based ordering equilibria in the Mo-Al system has been calculated by the cluster expansion method, through the combination of FP-LAPW and CVM. The results are discussed with reference to the structure and stability of the {zeta}{sub 2}-MoAl high temperature phase.

  13. Thermodynamic Assessment and Experimental Investigation of Fe-Al-C System

    Institute of Scientific and Technical Information of China (English)

    Weiyan L(U); Lin LI; Li WANG; Yanlin HE; Shuigen HUANG

    2008-01-01

    Phase diagram information of the Fe-C, Fe-AI and AI-C systems are reviewed and the Fe-Al-C system is assessed. A FeAIC database is created by combining a set of thermodynamic parameters established by Kumar and SSOL database in Thermo-Calc software package. Ternary phase diagrams are calculated with FeAlC and the newly developed Thermo-Calc databases SSOL2 and SSOL4. The FeAIC database is the best one to describe the Fe-Al-C system. A1 and A3 values on the vertical section containing 1.5 wt pct Al are calculated with the FeAIC database in this work. To.validate the thermodynamic calculation, critical temperatures Ac1 and Ac3 are determined by using dilatometer analysis. There exist some errors between the calculated values and the experimental results. So further optimization of the Fe-Al-C system regarding bcc and fcc phases is necessary. The experimental data in this work could be of some value in further optimization.

  14. Role of five-fold twin boundary on the enhanced mechanical properties of fcc Fe nanowires.

    Science.gov (United States)

    Wu, J Y; Nagao, S; He, J Y; Zhang, Z L

    2011-12-14

    The role of 5-fold twin boundary on the structural and mechanical properties of fcc Fe nanowire under tension is explored by classical molecular dynamics. Twin-stabilized fcc nanowire with various diameters (6-24 nm) are examined by tension tests at several temperatures ranging from 0.01 to 1100 K. Significant increase in the Young's modulus of the smaller nanowires is revealed to originate from the central area of quinquefoliolate-like stress-distribution over the 5-fold twin, rather than from the surface tension that is often considered as the main source of such size-effects found in nanostructures. Because of the excess compressive stress caused by crossing twin-boundaries, the atoms in the center behave stiffer than those in bulk and even expand laterally under axial tension, providing locally negative Poisson's ratio. The yield strength of nanowire is also enhanced by the twin boundary that suppresses dislocation nucleation within a fcc twin-domain; therefore, the plasticity of nanowire is initiated by strain-induced fcc→bcc phase transformation that destroys the twin structure. After the yield, the nucleated bcc phase immediately spreads to the entire area, and forms a multigrain structure to realize ductile deformation followed by necking. As temperature elevated close to the critical temperature between bcc and fcc phases, the increased stability of fcc phase competes with the phase transformation under tension, and hence dislocation nucleations in fcc phase are observed exclusively at the highest temperature in our study.

  15. Dynamics of the HCP/BCC phase transition and of the diffusion in zirconium: a model based on a tight-binding potential

    International Nuclear Information System (INIS)

    We have developed an N-body interatomic potential, based on the second moment approximation of the tight-binding scheme, by fitting its four adjustable parameters to the cohesive energy, atomic volume, and elastic constants of hcp-Zr. We then showed that various properties of this potential compare favorably with those of zirconium in both the low temperatures hcp phase and the high temperature bcc phase. Such is the case in particular for the elastic constants, the phonon dispersion curves, the thermal expansion, and the melting temperature. We reproduced by molecular dynamics (MD) simulations on this potential the hcp/bcc phase transformation in both ways. It indeed occurs following the mechanism predicted by Burgers. We find a vibrational entropy of transformation equal to 0.13 kB. Our calculations suggest that in real zirconium the electronic contribution to the transformation entropy is important. We show that some interatomic potential lead to a higher value of the vibrational entropy in the hcp phase than in the bcc phase. We specified the dynamics of the vacancy migration in the bcc phase. The atomic jumps are almost exclusively nearest neighbour ones. The walk of the vacancy becomes strongly correlated at high temperatures. The vacancy jump frequency is very large and has a perfectly arrhenian behaviour. There is no evicence of a dynamical lowering of the vacancy migration barrier: the static and dynamic values of the vacancy migration energy are almost equal, both being unusually small (0.3 eV). The self diffusion coefficent of our model for the vacancy mechanism reproduces an anomalous fast diffusion close to that measured experimentally in bcc-Zr. In our model at high temperatures the time interval between successive jumps is almost equal to the time of flight. The migration events will therefore influence the formation of the vacancies

  16. Structure and magnetic properties of Fe nanoparticles embedded in a Cr matrix

    Energy Technology Data Exchange (ETDEWEB)

    Qureshi, M.T. [Department of Physics and Astronomy, University of Leicester, Leicester LE1 7RH (United Kingdom); Department of Physics, Hazara University, Mansehra (Pakistan); Baker, S.H. [Department of Physics and Astronomy, University of Leicester, Leicester LE1 7RH (United Kingdom); Binns, C., E-mail: cb12@le.ac.uk [Department of Physics and Astronomy, University of Leicester, Leicester LE1 7RH (United Kingdom); Roy, M. [Department of Physics and Astronomy, University of Leicester, Leicester LE1 7RH (United Kingdom); Laureti, S.; Fiorani, D.; Peddis, D. [ISM-CNR, Area della Ricerca, Via salaria Km 29,500, P.B. 10-00016, Monterotondo Scalo, Roma (Italy)

    2015-03-15

    The structure of 2 nm diameter (340 atoms) Fe nanoparticles embedded in a Cr matrix was determined using X-ray Absorption Fine Structure (EXAFS) and the magnetic properties studied by Superconducting Quantum Interference Device (SQUID) magnetometry. The thin films were produced by the co-deposition of pre-formed gas-phase Fe clusters synthesised by a gas aggregation source with an atomic vapour of Cr produced by an MBE source. The behaviour was studied as a function of Fe nanoparticle volume fraction in the range 5–20% and was compared to previous results on ferromagnetic nanoparticles in antiferromagnetic matrices. EXAFS showed that the atomic structure in the Cr-embedded Fe nanoparticles is the same as the bulk bcc structure. Whereas alloying between the nanoparticles and matrix material has previously been shown to be very pronounced for Co nanoparticles in antiferromagnetic Mn, it was found that any alloying between Fe nanoparticles and Cr matrix material is limited. For dilute samples of Fe nanoparticles in Cr the measured saturation magnetisation (M{sub S}) was 1µ{sub B}/Fe atom, which is significantly less than the bulk M{sub S} value of 2.22µ{sub B}/Fe atom indicating that the surface of Fe nanoparticles is either antiferromagnetic or non-magnetic. An increase in the volume fraction produces an increase in the value of M{sub S} and at a volume fraction of 20%, M{sub S} exceeds the value of bulk Fe showing that some Cr spins provide a ferromagnetic contribution. After field cooling below 30 K, all films show Exchange Bias (EB) and an increase of coercivity, which are both much larger for the most concentrated sample. The Cr spins at the surface of the Fe particles play a key role in determining the overall magnetic behaviour. - Highlights: • Fe nanoparticles in Cr matrices at low volume fraction have bcc structure. • Fe nanoparticles in Cr at low volume fraction have a magnetic moment of 1µB/atom. • At a volume fraction of 20% the interfacial Cr

  17. Magnetism of U/Fe multilayers

    Energy Technology Data Exchange (ETDEWEB)

    Thomas, M.F.; Beesley, A.M.; Bouchenoire, L.; Brown, S.D.; Thompson, P.; Herring, A.D.F.; Lander, G.H.; Langridge, S.; Stirling, W.G.; Ward, R.C.C.; Zochowski, S.W

    2004-04-28

    Magnetic multilayers are known to have behaviour shaped by the intrinsic magnetic properties of their constituents and of their interactions. Multilayers composed of Uranium (5f electrons) and transition metal (3d electrons) provide the unique combination of a potentially large orbital moment with strong electronic hybridisation effects between the extended 5f states and the strongly magnetic 3d states. In this study U/Fe multilayers with layer thicknesses 20 AFe<140 A were fabricated by dc sputtering in a UHV chamber. X-ray reflectivity (XRR) spectra show good layer structure with little interdiffusion at interfaces. We have investigated the magnetic moment profile normal to the layers by polarised neutron reflectivity (PNR) and specifically whether magnetic moments are induced on the uranium layers by the proximity of the iron layers. The PNR results show a magnetic moment on the iron layers reduced from that of pure bcc iron and they set an upper limit on any moment on the U layers. A more sensitive search for the U moment has involved resonant X-ray magnetic reflectivity measurements at energies around the UM{sub IV} edge using different geometries of circular polarisation helicity and applied magnetic field. Some evidence of U moments has been observed.

  18. Structural Analysis and Magnetic Properties of FeCo Alloys Obtained by Mechanical Alloying

    Directory of Open Access Journals (Sweden)

    F. Sánchez-De Jesús

    2016-01-01

    Full Text Available A systematic study on the structural and magnetic properties of Fe100-xCox alloys (10Fe and Co mixed in an adequate weight ratio were milled at room temperature in a shaker mixer mill using vials and balls of hardened steel as milling media with a ball : powder weight ratio of 12 : 1. The mixtures were milled for 3 h. The results show that, after milling, for almost all the composition (up to x=60, solid solutions based on bcc structures were obtained. For Co-rich alloys (x≥70, different phases were found, revealing the formation of a metastable intermetallic phase (FeCo, wairauite together with fcc-Co and hcp-Co phases. The specific saturation magnetization increases by increasing Co content, reaching a maximum value of 225 emu/g for hcp-Fe70Co30, and then it shows a diminution up to 154 emu/g for bcc-Fe30Co70. All studied alloys (Fe100-xCox present low coercivity, in the range from 0 to 65 Oe, which is lower than reported. The coercivity increases with the increment in Co, reaching a maximum of 64.1 Oe for Fe40Co60. After that, the coercivity falls up to 24.5 Oe for Co-rich alloys, which make them a very low coercive material.

  19. Effect of Aluminum Content on Microstructure and Mechanical Properties of Al x CoCrFeMo0.5Ni High-Entropy Alloys

    Science.gov (United States)

    Hsu, Chin-You; Juan, Chien-Chang; Sheu, Tsing-Shien; Chen, Swe-Kai; Yeh, Jien-Wei

    2013-12-01

    High-entropy alloys Al x CoCrFeMo0.5Ni with varied Al contents ( x = 0, 0.5, 1.0, 1.5, and 2.0) have been designed based on the Al x CoCrCuFeNi system to improve mechanical properties for room and elevated temperatures. They have been investigated for microstructure and mechanical properties. As the aluminum content increases, the as-cast structure evolves from face-centered cubic dendrite + minor σ-phase interdendrite at x = 0 to B2 dendrite with body-centered cubic (bcc) precipitates + bcc interdendrite with B2 precipitates at x = 2.0. This confirms the strong bcc-forming tendency of Al. The room-temperature Vickers hardness starts from the lowest, HV 220, at x = 0, attains to the maximum, HV 720, at x = 1.0, and then decreases to HV 615 at x = 2.0. Compared with the base alloy system, the current alloy system has a superior combination of hardness and fracture toughness. In addition, Al x CoCrFeMo0.5Ni alloys except x = 0 display a higher hot hardness level than those of Ni-based superalloys, including In 718 and In 718 H, up to 1273 K and show great potential in high-temperature applications.

  20. Comparative Study by MS and XRD of Fe{sub 50}Al{sub 50} Alloys Produced by Mechanical Alloying, Using Different Ball Mills

    Energy Technology Data Exchange (ETDEWEB)

    Rojas Martinez, Y., E-mail: yarojas@ut.edu.co [University of Tolima, Department of Physics (Colombia); Perez Alcazar, G. A. [University of Valle, Department of Physics (Colombia); Bustos Rodriguez, H.; Oyola Lozano, D., E-mail: doyolalozano@yahoo.com.mx [University of Tolima, Department of Physics (Colombia)

    2005-02-15

    In this work we report a comparative study of the magnetic and structural properties of Fe{sub 50}Al{sub 50} alloys produced by mechanical alloying using two different planetary ball mills with the same ball mass to powder mass relation. The Fe{sub 50}Al{sub 50} sample milled during 48 h using the Fritsch planetary ball mill pulverisette 5 and balls of 20 mm, presents only a bcc alloy phase with a majority of paramagnetic sites, whereas that sample milled during the same time using the Fritsch planetary ball mill pulverisette 7 with balls of 15 mm, presents a bcc alloy phase with paramagnetic site (doublet) and a majority of ferromagnetic sites which include pure Fe. However for 72 h of milling this sample presents a bcc paramagnetic phase, very similar to that prepared with the first system during 48 h. These results show that the conditions used in the first ball mill equipment make more efficient the milling process.

  1. Comparative study of the microstructures and mechanical properties of direct laser fabricated and arc-melted Al{sub x}CoCrFeNi high entropy alloys

    Energy Technology Data Exchange (ETDEWEB)

    Joseph, Jithin, E-mail: jithin@deakin.edu.au [Institute for Frontier Materials, Deakin University, Waurn Ponds 3216 (Australia); Jarvis, Tom; Wu, Xinhua [Monash Centre for Additive Manufacturing, Monash University, Clayton 3168 (Australia); Stanford, Nicole; Hodgson, Peter; Fabijanic, Daniel Mark [Institute for Frontier Materials, Deakin University, Waurn Ponds 3216 (Australia)

    2015-05-01

    High entropy alloys (HEA) are a relatively new metal alloy system that have promising potential in high temperature applications. These multi-component alloys are typically produced by arc-melting, requiring several remelts to achieve chemical homogeneity. Direct laser fabrication (DLF) is a rapid prototyping technique, which produces complex components from alloy powder by selectively melting micron-sized powder in successive layers. However, studies of the fabrication of complex alloys from simple elemental powder blends are sparse. In this study, DLF was employed to fabricate bulk samples of three alloys based on the Al{sub x}CoCrFeNi HEA system, where x was 0.3, 0.6 and 0.85 M fraction of Al. This produced FCC, FCC/BCC and BCC crystal structures, respectively. Corresponding alloys were also produced by arc-melting, and all microstructures were characterised and compared longitudinal and transverse to the build/solidification direction by x-ray diffraction, glow discharge optical emission spectroscopy and scanning electron microscopy (EDX and EBSD). Strong similarities were observed between the single phase FCC and BCC alloys produced by both techniques, however the FCC/BCC structures differed significantly. This has been attributed to a difference in the solidification rate and thermal gradient in the melt pool between the two different techniques. Room temperature compression testing showed very similar mechanical behaviour and properties for the two different processing routes. DLF was concluded to be a successful technique to manufacture bulk HEA's.

  2. Natural and Treated FeS2 in Li/FeS2 Coin Cell

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    Treated FeS2 samples were prepared by natural FeS2 samples which were ground first,heated in nitrogen and then washed in acid. The levels of impurity elements, primarily present as metallic oxides and sulfides, are higher in the natural FeS2 than those in the treated sample. Scanning electron microscopy shows that the grain sizes of treated FeS2 particles are smaller than those of natural FeS2 particles. The electrochemical performance of Li/treated FeS2 cells is attributed to the smaller grain sizes and higher purity of treated FeS2 particles in comparison to the natural FeS2sample.

  3. Comparison of the oxidation state of Fe in comet 81P/Wild 2 and chondritic-porous interplanetary dust particles

    Energy Technology Data Exchange (ETDEWEB)

    Ogliore, Ryan C.; Butterworth, Anna L.; Fakra, Sirine C.; Gainsforth, Zack; Marcus, Matthew A.; Westphal, Andrew J.

    2010-07-16

    The fragile structure of chondritic-porous interplanetary dust particles (CP-IDPs) and their minimal parent-body alteration have led researchers to believe these particles originate in comets rather than asteroids where aqueous and thermal alterations have occurred. The solar elemental abundances and atmospheric entry speed of CP-IDPs also suggest a cometary origin. With the return of the Stardust samples from Jupiter-family comet 81P/Wild 2, this hypothesis can be tested. We have measured the Fe oxidation state of 15 CP-IDPs and 194 Stardust fragments using a synchrotron-based x-ray microprobe. We analyzed {approx}300 ng of Wild 2 material - three orders of magnitude more material than other analyses comparing Wild 2 and CP-IDPs. The Fe oxidation state of these two samples of material are > 2{sigma} different: the CP-IDPs are more oxidized than the Wild 2 grains. We conclude that comet Wild 2 contains material that formed at a lower oxygen fugacity than the parent-body, or parent bodies, of CP-IDPs. If all Jupiter-family comets are similar, they do not appear to be consistent with the origin of CP-IDPs. However, comets that formed from a different mix of nebular material and are more oxidized than Wild 2 could be the source of CP-IDPs.

  4. Comparison of the Oxidation State of Fe in Comet 81P/Wild 2 and Chondritic-Porous Interplanetary Dust Particles

    CERN Document Server

    Ogliore, R C; Fakra, S C; Gainsforth, Z; Marcus, M A; Westphal, A J

    2010-01-01

    The fragile structure of chondritic-porous interplanetary dust particles (CP- IDPs) and their minimal parent-body alteration have led researchers to believe these particles originate in comets rather than asteroids where aqueous and thermal alteration have occurred. The solar elemental abundances and atmospheric entry speed of CP-IDPs also suggest a cometary origin. With the return of the Stardust samples from Jupiter-family comet 81P/Wild 2, this hypothesis can be tested. We have measured the Fe oxidation state of 15 CP-IDPs and 194 Stardust fragments using a synchrotron-based x-ray microprobe. We analyzed ~300 nanograms of Wild 2 material - three orders of magnitude more material than other analyses comparing Wild 2 and CP-IDPs. The Fe oxidation state of these two samples of material are >2{\\sigma} different: the CP-IDPs are more oxidized than the Wild 2 grains. We conclude that comet Wild 2 contains material that formed at a lower oxygen fugacity than the parent body, or parent bodies, of CP-IDPs. If all J...

  5. Struetural and Magnetic Properties of Electrodeposited Ni70Fe30 Nanowire Array

    Institute of Scientific and Technical Information of China (English)

    XU Jinxia; WANG Keyu

    2008-01-01

    Ordered Ni70Fe30 nanowire array was fabricated in a porous alumina template by altemating current electrodeDositiOn.The structural and magnetic properties of the as-obtained nanowire array were investigated by SEM,TEM,XRD,EDS and VSM.The results indicate that the as-obtained Ni70Fe30 nanowires exhibit a diameter of about 69.9 nm and aspect ratio of more than 60.Meanwhile,a preferred orientation[110]of bcc lattice was observed.The as-obtained nanowire array has an obvious magnetic anisotropy,of which the easy direction is perpendicular to the surface of the array.Moreover,after annealed,the Ni70Fe30 nanowire array exhibits an enhanced magnetic anisotropy.

  6. Electron-impact excitation of Fe2+: A comparison of intermediate coupling frame transformation, Breit-Pauli and Dirac R-matrix calculations

    International Nuclear Information System (INIS)

    Modeling the spectral emission of low-charge iron group ions enables the diagnostic determination of the local physical conditions of many cool plasma environments such as those found in H II regions, planetary nebulae, active galactic nuclei, etc. Electron-impact excitation drives the population of the emitting levels and, hence, their emissivities. By carrying-out Breit-Pauli and intermediate coupling frame transformation (ICFT) R-matrix calculations for the electron-impact excitation of Fe2+, which both use the exact same atomic structure and the same close-coupling expansion, we demonstrate the validity of the application of the powerful ICFT method to low-charge iron group ions. This is in contradiction to the finding of Bautista et al., who carried-out ICFT and Dirac R-matrix calculations for the same ion. We discuss possible reasons.

  7. Synthesis of cobalt ferrite (CoFe2O4) nanoparticles using combustion, coprecipitation, and precipitation methods: A comparison study of size, structural, and magnetic properties

    International Nuclear Information System (INIS)

    In this work the cobalt ferrite (CoFe2O4) nanoparticles are synthesized using three different methods; combustion, coprecipitation, and precipitation. Size, structural, and magnetic properties were determined and compared using X-ray diffraction (XRD), scanning electron microscopy (SEM), and vibrating sample magnetometer (VSM). XRD data analysis showed an average size of 69.5 nm for combustion, 49.5 nm for coprecipitation, and 34.7 nm for precipitation samples which concorded with SEM images. XRD data further revealed a reverse cubic spinel structure with the space group Fd-3m in all three samples. VSM data of samples showed a saturation point in the magnetic field of less than 15 kOe. Magnetization saturation (Ms) was 56.7 emu/g for combustion synthestized samples, 55.8 emu/g for coprecipitation samples, and 47.2 emu/g for precipitation samples. Coercivity (Hc) was 2002 Oe for combustion synthestized samples, 850 Oe for coprecipitation samples, and 233 Oe for precipitation samples. These results show that various methods of nanoparticle synthesis can lead to different particle sizes and magnetic properties. Hc and Ms are greatest in the combustion method and least in precipitation method. - Highlights: • CoFe2O4 nanoparticles were made by combustion, coprecipitation, and precipitation. • Size, structural, and magnetic properties were determined and compared. • XRD, SEM, and VSM measurements were carried out. • Nanoparticle synthesis method affects particle sizes and magnetic properties. • Hc and Ms are greatest in the combustion method and least in precipitation method

  8. Microstructural Characterization of Dislocation Networks During Harper-Dorn Creep of fcc, bcc, and hcp Metals and Alloys

    Energy Technology Data Exchange (ETDEWEB)

    Przystupa, Marek A.

    2007-12-13

    Harper-Dorn (H-D) creep is observed in metals and geological materials exposed to very low stresses at temperatures close to the melting point. It is one of several types of creep processes wherein the steady-state strain rate is proportional to the applied stress, Nabarro-Herring creep and Coble creep being two other important processes. H-D creep can be somewhat insidious because the creep rates are much larger than those expected for Nabarro-Herring or Coble creep. Since the working conditions of structural components of power plants and propulsion systems, as well as the motion of the earth’s mantle all involve very low stresses, an understanding of the factors controlling H-D creep is critical in preventing failures associated with those higher-than-expected creep rates. The purpose of this investigation was to obtain missing microstructural information on the evolution of the dislocation structures during static annealing of materials with fcc, bcc and hcp structure and use obtained results to test predictive capabilities of the dislocation network theory of H-D creep. In our view the evolutionary processes during static annealing and during Harper-Dorn creep are intimately related. The materials used in this study were fcc aluminum, hcp zinc and bcc tin. All characterizations of dislocation structures, densities and dislocation link length distributions were carried out using the etch pit method. To obtain quantitative information on the evolution of the dislocation networks during annealing the pure fcc aluminum samples were pre-deformed by creep at 913 and 620 K and then annealed. The higher deformation temperature was selected to generate starting dislocation networks similar to those forming during Harper-Dorn creep and the lower, to obtain higher dislocation densities suitable for reliable estimates of the parameters of the network growth law. The measured experimental link length distribution were, after scaling, (1) the same for all annealing

  9. The anisotropic quantum spin-1/2 Heisenberg antiferromagnet in the presence of a longitudinal field on a bcc lattice

    Energy Technology Data Exchange (ETDEWEB)

    Neto, Minos A., E-mail: minos@pq.cnpq.br [Departamento de Fisica, Universidade Federal do Amazonas, 3000, Japiim, Manaus, 69077-000 AM (Brazil); Roberto Viana, J., E-mail: vianafisica@bol.com.br [Departamento de Fisica, Universidade Federal do Amazonas, 3000, Japiim, Manaus, 69077-000 AM (Brazil); Ricardo de Sousa, J., E-mail: jsousa@edu.ufam.br [Departamento de Fisica, Universidade Federal do Amazonas, 3000, Japiim, Manaus, 69077-000 AM (Brazil); National Institute of Science and Technology for Complex Systems, 3000, Japiim, Manaus, 69077-000 AM (Brazil)

    2012-08-15

    In this work we study the critical behavior of the quantum spin-1/2 anisotropic Heisenberg antiferromagnet in the presence of a longitudinal field on a body centered cubic (bcc) lattice as a function of temperature, anisotropy parameter ({Delta}) and magnetic field (H), where {Delta}=0 and 1 correspond the isotropic Heisenberg and Ising models, respectively. We use the framework of the differential operator technique in the effective-field theory with finite cluster of N=4 spins (EFT-4). The staggered m{sub s}=(m{sub A}-m{sub B})/2 and total m=(m{sub A}+m{sub B})/2 magnetizations are numerically calculated, where in the limit of m{sub s}{yields}0 the critical line T{sub N}(H,{Delta}) is obtained. The phase diagram in the T-H plane is discussed as a function of the parameter {Delta} for all values of H Element-Of [0,H{sub c}({Delta})], where H{sub c}({Delta}) correspond the critical field (T{sub N}=0). Special focus is given in the low temperature region, where a reentrant behavior is observed around of H=H{sub c}({Delta}){>=}H{sub c}({Delta}=1)=8J in the Ising limit, results in accordance with Monte Carlo simulation, and also was observed for all values of {Delta} Element-Of [0,1]. This reentrant behavior increases with increase of the anisotropy parameter {Delta}. In the limit of low field, our results for the Heisenberg limit are compared with series expansion values. - Highlights: Black-Right-Pointing-Pointer In the lat decade there has been a great interest in the physics of the quantum phase transition in spins system. Black-Right-Pointing-Pointer Effective-field theory in cluster with N=4 spins is generalized to treat the quantum spin-1/2 Heisenberg model. Black-Right-Pointing-Pointer We have obtained phase diagram at finite temperature for the quantum spin-1/2 antiferromagnet Heisenberg model as a bcc lattice.

  10. Phase evolution during crystallization of nanocomposite alloys with Co:Fe ratios in the two-phase region of the binary Fe-Co phase diagram

    International Nuclear Information System (INIS)

    A series of alloys was prepared to investigate the crystallization of Co-rich HiTPerm-type alloys [(Co1-xFex)88Zr7B4Cu1] with Fe:Co ratios within or near the two-phase (bcc+fcc) region of the binary phase diagram. The goal of this work is to better understand the phase evolution and crystallization of alloys in which the Fe-Co binary phase diagram predicts more than one transition metal rich primary crystalline phase to be present in equilibrium at the primary crystallization temperature. X-ray diffraction, transmission electron microscopy, and high-temperature vibrating-sample magnetometry have been performed to identify the first phase to crystallize and to follow the evolution of phases during crystallization. The bcc phase appears to be the primary crystalline phase that forms first after annealing at 450 degree sign C for 1 h, in agreement with previous work on Co-rich nanocomposite alloys. We observe that as the Co concentration is increased, the fcc crystalline phase forms at lower annealing temperatures and its volume fraction increases for a given annealing temperature

  11. The effect of shear deformations on the transition onset pressure of the bcc to hcp pressure induced martensitic phase transformation in iron.

    Science.gov (United States)

    Caspersen, K.; Lew, A.; Ortiz, M.; Carter, E.

    2003-12-01

    At a pressure of approximately 13 GPa iron undergoes a martensitic phase transition from ground state ferro-magnetic bcc to a non-magnetic hcp structure. The exact transformation varies between experiments and is postulated to have a strong dependence on shear stresses during the loading process. To study this shear dependence we have developed a multi-scale model of iron, in which we employ a quantum mechanics based free energy, a kinematically compatible spinodal decomposition of phases, and a dependence on the bcc{}hcp transition path(s). Using this model we see that that the predicted transformation pressure for pure hydrostatic compression is much higher than expected, however with the inclusion of small initial shear deformations we see the predicted transformation pressure drop considerably and into the experimentally determined pressure range.

  12. Ultrafast demagnetization dynamics of thin Fe/W(110) films: comparison of time and spin-resolved photoemission with time resolved magneto-optic experiments

    International Nuclear Information System (INIS)

    We use two complementary experimental approaches to probe ultrafast magnetization dynamics. Using a 1.55 eV pump laser pulse we demagnetize 7 monolayer (ML) thin Fe films epitaxially grown on W(110). We probe the temporal evolution of the magnetization using time-resolved magneto-optical Kerr effect (TR-MOKE) at a probe photon energy of 3.1 eV. In addition we use time- and spin- resolved photoemission (TR-SPES) to probe the evolution of the spin polarization of the film (probe photon energy 5.9 eV). With TR-MOKE for all the observed quenching the demagnetization times have the same value (within the error bars) equal to the expected cross-correlation of the pump and probe pulses (about 250 fs). However TR-SPES measurements show demagnetization times limited by the cross-correlation (about 320 fs) only for quenching below 33%. Indeed, for greater quenching we find a significant increase in the demagnetization times to about 500 fs. We explain this behavior as a clear indication of the bandstructure importance in the demagnetization process.

  13. Overlapping solid solubility in mechanically alloyed Fe-Ni and Fe-Cu

    Science.gov (United States)

    Schilling, P. J.; Palshin, V.; Tittsworth, R. C.; He, J. H.; Ma, E.

    2003-12-01

    Solid solutions formed by mechanical alloying in the negative heat of mixing Fe-Ni system and the positive heat of mixing Fe-Cu system were studied. X-ray absorption near edge structure (XANES) spectroscopy data were analyzed to obtain the phase fractions and phase compositions for various overall compositions across the bcc/fcc two-phase region. For both systems, at each nominal composition of the powder mixture, the two solutions formed both have the same composition as the overall alloy. It is concluded that the two-phase coexistence represents an extended region of overlapping solubility for the two phases, rather than the usual two-phase region or a clear switchover at the concentration where the two phases have the same free energy. In terms of these features, the two binary systems, one with negative heat of mixing and one with positive heat of mixing, behave the same way. The external forcing action of mechanical alloying at low temperatures drives the system toward composition homogenization. There is no stable or metastable equilibrium, and the common tangent construction and lever rule are not applicable. What results is a novel two-phase coexistence which is defined by a region of overlapping solubility, rather than the normal solubility gap. That there can be two polymorphs at each composition even after the long ball-milling treatment represents a new type of steady-state two-phase coexistence that is completely different from the normal two-phase region dictated by thermodynamics.

  14. Overlapping solid solubility in mechanically alloyed Fe-Ni and Fe-Cu

    International Nuclear Information System (INIS)

    Solid solutions formed by mechanical alloying in the negative heat of mixing Fe-Ni system and the positive heat of mixing Fe-Cu system were studied. X-ray absorption near edge structure (XANES) spectroscopy data were analyzed to obtain the phase fractions and phase compositions for various overall compositions across the bcc/fcc two-phase region. For both systems, at each nominal composition of the powder mixture, the two solutions formed both have the same composition as the overall alloy. It is concluded that the two-phase coexistence represents an extended region of overlapping solubility for the two phases, rather than the usual two-phase region or a clear switchover at the concentration where the two phases have the same free energy. In terms of these features, the two binary systems, one with negative heat of mixing and one with positive heat of mixing, behave the same way. The external forcing action of mechanical alloying at low temperatures drives the system toward composition homogenization. There is no stable or metastable equilibrium, and the common tangent construction and lever rule are not applicable. What results is a novel two-phase coexistence which is defined by a region of overlapping solubility, rather than the normal solubility gap. That there can be two polymorphs at each composition even after the long ball-milling treatment represents a new type of steady-state two-phase coexistence that is completely different from the normal two-phase region dictated by thermodynamics

  15. Grain size engineering of bcc refractory metals: Top-down and bottom-up-Application to tungsten

    International Nuclear Information System (INIS)

    We have used two general methodologies for the production of ultrafine grained (UFG) and nanocrystalline (NC) tungsten (W) metal samples: top-down and bottom-up. In the first, Equal channel angular extrusion (ECAE), coupled with warm rolling has been used to fabricate UFG W, and high pressure torsion (HPT) was used to fabricate NC W. We demonstrate an abrupt shift in the deformation mechanism, particularly under dynamic compressive loading, in UFG and NC W. This novel deformation mechanism, a dramatic transition from a uniform deformation mode to that of localized shearing, is shared by other UFG and NC body-centerd cubic (BCC) metals. We have also conducted a series of bottom-up experiments to consolidate powdered UFG W precursors into solid bodies. The bottom-up approach relies on rapid, high-temperature consolidation, specifically designed for UFG and NC W powders. The mechanical property results from the top-down UFG and NC W were used as minimum property benchmarks to guide and design the experimental protocols and parameters for use in the bottom-up procedures. Preliminary results, showing rapid grain growth during the consolidation cycle, did not achieve full density in the W samples. Further development of high-purity W nanopowders and appropriate grain-growth inhibitors (e.g., Zener pinning) will be required to successfully produce bulk-sized UFG and NC W samples

  16. Formation of Superlattices of Gold Nanoparticles Using Ostwald Ripening in Emulsions: Transition from fcc to bcc Structure.

    Science.gov (United States)

    Schmitt, Julien; Hajiw, Stéphanie; Lecchi, Amélie; Degrouard, Jéril; Salonen, Anniina; Impéror-Clerc, Marianne; Pansu, Brigitte

    2016-06-30

    An efficient method to form 3D superlattices of gold nanoparticles inside oil emulsion droplets is presented. We demonstrate that this method relies on Ostwald ripening, a well-known phenomenon occurring during the aging of emulsions. The key point is that the nanoparticle concentration inside the smaller droplets is increasing very slowly with time, thus inducing the crystallization of the nanoparticles into superlattices. Using oil-in-water emulsions doped with hydrophobic gold nanoparticles, we demonstrate that this method is efficient for different types of oils (toluene, cyclohexane, dodecane, and hexadecane). 3D superlattices of the nanoparticles are obtained, with dimensions reaching a hundred nanometers. The kinetics of the crystallization depends on the solubility of the oil in water but also on the initial concentration of the gold nanoparticles in oil. This method also provides an innovative way to obtain the complete phase diagram of nanoparticle suspensions with concentration. Indeed, during this slow crystallization process, a transition from a disordered suspension to a fcc structure is observed, followed by a transition toward a bcc structure. This evolution with time provides key results to understand the role played by the ligands located at the surface of the nanoparticles in order to control the type of superlattices which are formed. PMID:27267312

  17. Formation of Superlattices of Gold Nanoparticles Using Ostwald Ripening in Emulsions: Transition from fcc to bcc Structure.

    Science.gov (United States)

    Schmitt, Julien; Hajiw, Stéphanie; Lecchi, Amélie; Degrouard, Jéril; Salonen, Anniina; Impéror-Clerc, Marianne; Pansu, Brigitte

    2016-06-30

    An efficient method to form 3D superlattices of gold nanoparticles inside oil emulsion droplets is presented. We demonstrate that this method relies on Ostwald ripening, a well-known phenomenon occurring during the aging of emulsions. The key point is that the nanoparticle concentration inside the smaller droplets is increasing very slowly with time, thus inducing the crystallization of the nanoparticles into superlattices. Using oil-in-water emulsions doped with hydrophobic gold nanoparticles, we demonstrate that this method is efficient for different types of oils (toluene, cyclohexane, dodecane, and hexadecane). 3D superlattices of the nanoparticles are obtained, with dimensions reaching a hundred nanometers. The kinetics of the crystallization depends on the solubility of the oil in water but also on the initial concentration of the gold nanoparticles in oil. This method also provides an innovative way to obtain the complete phase diagram of nanoparticle suspensions with concentration. Indeed, during this slow crystallization process, a transition from a disordered suspension to a fcc structure is observed, followed by a transition toward a bcc structure. This evolution with time provides key results to understand the role played by the ligands located at the surface of the nanoparticles in order to control the type of superlattices which are formed.

  18. A Comparison of Fully Automated Methods of Data Analysis and Computer Assisted Heuristic Methods in an Electrode Kinetic Study of the Pathologically Variable [Fe(CN) 6 ] 3–/4– Process by AC Voltammetry

    KAUST Repository

    Morris, Graham P.

    2013-12-17

    Fully automated and computer assisted heuristic data analysis approaches have been applied to a series of AC voltammetric experiments undertaken on the [Fe(CN)6]3-/4- process at a glassy carbon electrode in 3 M KCl aqueous electrolyte. The recovered parameters in all forms of data analysis encompass E0 (reversible potential), k0 (heterogeneous charge transfer rate constant at E0), α (charge transfer coefficient), Ru (uncompensated resistance), and Cdl (double layer capacitance). The automated method of analysis employed time domain optimization and Bayesian statistics. This and all other methods assumed the Butler-Volmer model applies for electron transfer kinetics, planar diffusion for mass transport, Ohm\\'s Law for Ru, and a potential-independent Cdl model. Heuristic approaches utilize combinations of Fourier Transform filtering, sensitivity analysis, and simplex-based forms of optimization applied to resolved AC harmonics and rely on experimenter experience to assist in experiment-theory comparisons. Remarkable consistency of parameter evaluation was achieved, although the fully automated time domain method provided consistently higher α values than those based on frequency domain data analysis. The origin of this difference is that the implemented fully automated method requires a perfect model for the double layer capacitance. In contrast, the importance of imperfections in the double layer model is minimized when analysis is performed in the frequency domain. Substantial variation in k0 values was found by analysis of the 10 data sets for this highly surface-sensitive pathologically variable [Fe(CN) 6]3-/4- process, but remarkably, all fit the quasi-reversible model satisfactorily. © 2013 American Chemical Society.

  19. Magnetic and magnetostrictive properties of amorphous TbFe/FeAl multilayer thin film

    Institute of Scientific and Technical Information of China (English)

    WANG Wei; MI Yiming; QIAN Shiqiang; ZHOU Xiying

    2008-01-01

    Exchange coupling multilayer thin films, which combined giant magnetostriction and soft magnetic properties, were of growing interest for applications. The TbFe/FeAl multilayer thin films were prepared by dc magnetron sputtering onto glass substrates. The microstructure, magnetic, and magnetostrictive properties of TbFe/FeAl multilayer thin film was investigated at different annealing temperatures. The results indicated that the soft magnetic and magnetostrictive properties for TbFe/FeAl multilayer thin film compared with TbFe single layer film were obviously improved. In comparison with the intrinsic coercivity JHc of 59.2 kA/m for TbFe single layer film, the intrinsic coercivity JHc for TbFe/FeAl multilayer thin films rapidly dropped to 29.6 kA/m. After optimal annealing (350 ℃×60 min), magnetic properties of Hs=96 kA/m and JHc=16 kA/m were obtained, and magnetostrictive coefficient could reach to 574×10-6 under an external magnetic field of 400 kA·m-1 for the TbFe/FeAl multilayer thin film.

  20. Phase relations in the Fe-FeSi system at high pressures and temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, Rebecca A.; Campbell, Andrew J.; Reaman, Daniel M.; Miller, Noah A.; Heinz, Dion L.; Dera, Przymyslaw; Prakapenka, Vitali B. (UC); (Maryland)

    2016-07-29

    The Earth's core is comprised mostly of iron and nickel, but it also contains several weight percent of one or more unknown light elements, which may include silicon. Therefore it is important to understand the high pressure, high temperature properties and behavior of alloys in the Fe–FeSi system, such as their phase diagrams. We determined melting temperatures and subsolidus phase relations of Fe–9 wt% Si and stoichiometric FeSi using synchrotron X-ray diffraction at high pressures and temperatures, up to ~200 GPa and ~145 GPa, respectively. Combining this data with that of previous studies, we generated phase diagrams in pressure–temperature, temperature–composition, and pressure–composition space. We find the B2 crystal structure in Fe–9Si where previous studies reported the less ordered bcc structure, and a shallower slope for the hcp+B2 to fcc+B2 boundary than previously reported. In stoichiometric FeSi, we report a wide B2+B20 two-phase field, with complete conversion to the B2 structure at ~42 GPa. The minimum temperature of an Fe–Si outer core is 4380 K, based on the eutectic melting point of Fe–9Si, and silicon is shown to be less efficient at depressing the melting point of iron at core conditions than oxygen or sulfur. At the highest pressures reached, only the hcp and B2 structures are seen in the Fe–FeSi system. We predict that alloys containing more than ~4–8 wt% silicon will convert to an hcp+B2 mixture and later to the hcp structure with increasing pressure, and that an iron–silicon alloy in the Earth's inner core would most likely be a mixture of hcp and B2 phases.

  1. Stress localization in BCC polycrystals and its implications on the probability of brittle fracture

    International Nuclear Information System (INIS)

    Highlights: → Intergranular stress distributions in a bainitic steel. → Comparison of local mean stress field with neutron diffraction results. → Application of the local stress distribution in a brittle fracture model. - Abstract: The evaluation of the reliability of pressure vessels in nuclear plants relies on the evaluation of failure probability models. Micromechanical approaches are of great interest to refine their description, to better understand the underlying mechanisms leading to failure, and finally to improve the prediction of these models. The main purpose of this paper is to introduce the stress heterogeneities arising within the polycrystal in a probabilistic modeling of brittle fracture. Stress heterogeneities are evaluated from Finite-Element simulations performed on a large number of Statistical Volume Elements. Results are validated both on the measured averaged behavior and on the averaged stresses measured by neutron diffraction in five specific orientations. A probabilistic model for brittle fracture is then presented accounting for the carbide distribution and the stress distribution evaluated previously inside an elementary volume V0. Results are compared to a 'Beremin type' approach, assuming a homogeneous stress state inside V0.

  2. Comparative study of radiation damage accumulation in Cu and Fe

    Science.gov (United States)

    Caturla, M. J.; Soneda, N.; Alonso, E.; Wirth, B. D.; Díaz de la Rubia, T.; Perlado, J. M.

    2000-01-01

    Bcc and fcc metals exhibit significant differences in behavior when exposed to neutron or heavy ion irradiation. Transmission electron microscopy (TEM) observations reveal that damage in the form of stacking fault tetrahedra (SFT) is visible in copper irradiated to very low doses, but that no damage is visible in iron irradiated to the same total dose. In order to understand and quantify this difference in behavior, we have simulated damage production and accumulation in fcc Cu and bcc Fe. We use 20 keV primary knock-on atoms (PKAs) at a homologous temperature of 0.25 of the melting point. The primary damage state was calculated using molecular dynamics (MD) with empirical, embedded-atom interatomic potentials. Damage accumulation was modeled using a kinetic Monte Carlo (kMC) algorithm to follow the evolution of all defects produced in the cascades. The diffusivities and binding energies of defects are input data for this simulation and were either extracted from experiments, the literature, or calculated using MD. MD simulations reveal that vacancy clusters are produced within the cascade core in the case of copper. In iron, most of the vacancies do not cluster during cooling of the cascade core and are available for diffusion. In addition, self-interstitial atom (SIA) clusters are produced in copper cascades but those observed in iron are smaller in number and size. The combined MD/kMC simulations reveal that the visible cluster densities obtained as a function of dose are at least one order of magnitude lower in Fe than in Cu. We compare the results with experimental measurements of cluster density and find excellent agreement between the simulations and experiments when small interstitial clusters are considered to be mobile as suggested by recent MD simulations.

  3. Interstitial Fe in MgO

    CERN Document Server

    Mølholt, T E; Gunnlaugsson, H P; Svane, A; Masenda, H; Naidoo, D; Bharuth-Ram, K; Fanciulli, M; Gislason, H P; Johnston, K; Langouche, G; Ólafsson, S; Sielemann, R; Weyer, G

    2014-01-01

    Isolated Fe-57 atoms were studied in MgO single-crystals by emission Mossbauer spectroscopy following implantation of Mn-57 decaying to Fe-57. Four Mossbauer spectral components were found corresponding to different Fe lattice positions and/or charge states. Two components represent Fe atoms substituting Mg as Fe2+ and Fe3+, respectively; a third component is due to Fe in a strongly implantation-induced disturbed region. The fourth component, which is the focus of this paper, can be assigned to Fe at an interstitial site. Comparison of its measured isomer shift with ab initio calculations suggests that the interstitial Fe is located on, or close to, the face of the rock-salt MgO structure. To harmonize such an assignment with the measured near-zero quadrupole interaction a local motion process (cage motion) of the Fe has to be stipulated. The relation of such a local motion as a starting point for long range diffusion is discussed.

  4. Oscillatory interlayer magnetic coupling and induced magnetism in Fe/Nb multilayers

    Indian Academy of Sciences (India)

    Nitya Nath Shukla; R Prasad

    2003-01-01

    We present an ab initio calculation of interlayer magnetic coupling for Fe/Nb multilayers using the self-consistent full-potential linearized augmented-plane-wave (FLAPW) method. For this calculation, we have constructed supercells consisting of bcc Fe and Nb multilayers in Fe/Nb/Fe sandwich geometry stacked along (001) direction. In the supercells two Fe layers are separated by Nb layers ranging from 1 to 11 layers. We have calculated the total energy of the system as a function of Nb spacer layer thickness. For each spacer layer thickness, we have done three calculations corresponding to para, ferro and antiferromagnetic ordering of Fe atoms. The interlayer magnetic coupling is obtained from the energy difference of the systems in which Fe layers are antiferromagnetically and ferromagnetically ordered. We find that the interlayer magnetic coupling oscillates with increasing Nb spacer thickness in agreement with the experimental results. The induced magnetic moment is also found to be oscillating with increasing Nb spacer layer thickness.

  5. Effect of Applied Current Density on Morphological and Structural Properties of Electrodeposited Fe-Cu Films

    Institute of Scientific and Technical Information of China (English)

    Umut Sarac; M. Celalettin Baykul

    2012-01-01

    A detailed study has been carried out to investigate the effect of applied current density on the composition, crystallographic structure, grain size, and surface morphology of Fe-Cu films. X-ray diffraction (XRD) results show that the films consist of a mixture of face-centered cubic (fcc) Cu and body centered cubic (bcc) ~-Fe phases. The average crystalline size of both Fe and Cu particles decreases as the applied current density becomes more negative. Compositional analysis of Fe-Cu films indicates that the Fe content within the films increases with decreasing current density towards more negative values. Scanning electron microscopy (SEM) and atomic force microscopy (AFM) have been used to investigate the surface morphology of Fe-Cu films. It is observed that the surface morphology of the films changes from dendritic structure to a cauliflower structure as the applied current density becomes more negative. The surface roughness and grain size of the Fe-Cu films decrease with decreasing applied current density towards more negative values.

  6. Relative crystal stability of Al{sub x}FeNiCrCo high entropy alloys from XRD analysis and formation energy calculation

    Energy Technology Data Exchange (ETDEWEB)

    Jasiewicz, K.; Cieslak, J.; Kaprzyk, S.; Tobola, J., E-mail: tobola@ftj.agh.edu.pl

    2015-11-05

    Electronic structure of Al{sub x}FeNiCrCo (x ≤ 3) high-entropy alloys (HEAs) was calculated using the Korringa–Kohn–Rostoker method combined with the coherent potential approximation (KKR-CPA). Total energy minimization was performed for bcc and fcc structures in each alloy composition. The phase stability was investigated from the total energy analysis, which finally allowed to determine the bcc–fcc phase transition for aluminium concentration close to 13 at%. It inspired us to synthesize Al{sub x}FeNiCrCo (0 ≤ x ≤ 1.5) using two procedures based on arc melting and sintering to allow for observation of entropy effect on phase formation. The XRD measurements evidently proved an occurence of fcc or bcc structure and their coexistence, depending on Al concentration and temperature. This finding remains in good agreement with theoretical results from free energy analysis, when accounting for KKR-CPA total energy as well as entropy terms. Furthermore, the structure preference, from fcc to bcc HEAs, with increasing Al content was discussed in view of total and atomic-dependent density of states computed in non-magnetic and paramagnetic-like states. - Highlights: • Crystal stability and electronic properties of high entropy alloys from KKR-CPA. • Influence of configuration entropy on phase preference (or coexistence). • Effect of configuration entropy on phase stability: arc melting viz. sintering. • Ab initio calculations (accounting for disorder) of phase preference in HEA.

  7. A Mössbauer and magnetic study of ball milled Fe-doped ZnO Powders

    Energy Technology Data Exchange (ETDEWEB)

    Zamora, Ligia E., E-mail: ligia.zamora@correounivalle.edu.co; Paz, J. C.; Piamba, J. F.; Tabares, J. A.; Alcázar, G. A. Pérez [Universidad del Valle, Departamento de física (Colombia)

    2015-06-15

    The structural and magnetic properties of Fe-doped ZnO are reported in this study, as obtained by mechanical alloying from elemental powders of ZnO and Fe. The properties of Zn{sub 0.90}Fe{sub 0.10}O samples alloying while varying the milling time (6, 12, 24 and 36 h) are also reported. The Rietveld refinement of X-ray Diffraction (XRD) patterns revealed that the system presents two structures: the würtzite structure of ZnO and the bcc structure of α-Fe. The Mössbauer spectra show that the samples present three components: a ferromagnetic component, associated with the Fe phase and two paramagnetic components, associated with the Fe atoms, which penetrate inside the ZnO matrix behaving as Fe{sup 3+} and Fe{sup 2+}. The milling time contributes to an increase in the paramagnetic sites, and a solubility limit of the Fe atoms in the ZnO lattice was detected. The VSM measurements at room temperature detected ferromagnetic behavior with a saturation magnetization of 11 emu/g and a coercive field of 330 Oe for the sample alloyed over 24 h. A similar behavior was shown by the other samples.

  8. Analysis and diagnosis of basal cell carcinoma (BCC) via infrared imaging

    Science.gov (United States)

    Flores-Sahagun, J. H.; Vargas, J. V. C.; Mulinari-Brenner, F. A.

    2011-09-01

    In this work, a structured methodology is proposed and tested through infrared imaging temperature measurements of a healthy control group to establish expected normality ranges and of basal cell carcinoma patients (a type of skin cancer) previously diagnosed through biopsies of the affected regions. A method of conjugated gradients is proposed to compare measured dimensionless temperature difference values (Δ θ) between two symmetric regions of the patient's body, that takes into account the skin, the surrounding ambient and the individual core temperatures and doing so, the limitation of the results interpretation for different individuals become simple and nonsubjective. The range of normal temperatures in different regions of the body for seven healthy individuals was determined, and admitting that the human skin exhibits a unimodal normal distribution, the normal range for each region was considered to be the mean dimensionless temperature difference plus/minus twice the standard deviation of the measurements (Δθ±2σ) in order to represent 95% of the population. Eleven patients with previously diagnosed basal cell carcinoma through biopsies were examined with the method, which was capable of detecting skin abnormalities in all cases. Therefore, the conjugated gradients method was considered effective in the identification of the basal cell carcinoma through infrared imaging even with the use of a low optical resolution camera (160 × 120 pixels) and a thermal resolution of 0.1 °C. The method could also be used to scan a larger area around the lesion in order to detect the presence of other lesions still not perceptible in the clinical exam. However, it is necessary that a temperature differences mesh-like mapping of the healthy human body skin is produced, so that the comparison of the patient Δ θ could be made with the exact region of such mapping in order to possibly make a more effective diagnosis. Finally, the infrared image analyzed through the

  9. Does the fcc phase exist in the Fe bcc–hcp transition? A conclusion from first-principles studies

    International Nuclear Information System (INIS)

    Despite considerable experimental and theoretical efforts, the underlying atomistic process of the body-centered cubic (bcc) to hexagonal close-packed (hcp) phase transition in Fe is still not clear. In particular, whether an intermediate fcc phase exists in the transition has long been controversial. In this work, we carry out a study on this problem from the viewpoint of energy based on accurate first-principles calculations. The results indicate that the occurrence of the metastable fcc state in the transition is energetically unfavorable, which can explain why no fcc phase was observed in recent in situ x-ray diffraction experiments. A transition mechanism that mainly consists of simultaneous shear and shuffle of the (1 1 0)bcc planes together with reduction of the (1 1 0)bcc interplane distance is proposed. It can explain both the anomalous structures and the temperature dependence of the c/a ratio of the hcp phase observed at the beginning of the transition in diamond anvil cell (DAC) experiments. Therefore, a metastable fcc state, which was proposed by Wang and Ingalls, is not needed to account for those observations in the DAC experiments. Moreover, we find that the fcc phase appearing in molecular dymanics simulations may be just an artifact of the semiempirical potential being employed, by which the differences between fcc and hcp are not well described. (paper)

  10. A comparative structural and magnetic study of Fe100−xPdx(x=15, 20 and 36) thin films deposited on Si (100) and glass substrates

    International Nuclear Information System (INIS)

    Various structural and magnetic characterization techniques have been used to investigate Fe100−xPdx (x=15, 20 and 36) thin films deposited onto silicon and glass substrates, by thermal evaporation technique. X-ray diffraction analysis shows the presence of supersaturated solid solution with bcc structure for Pd concentrations of 15% and 20%. However, for 36% of Pd, in addition to the supersaturated α-FePd (bcc) phase, another disordered FePd3 phase with fcc structure is present. At 20 at% Pd, the magnetic characterization shows a saturation of the bcc (α-FePd) phase and the appearance of the fcc phase. The correlation between the structure and magnetic properties allows us to compare the two substrates effects on deposited thin films. As results, the measurements indicate that the grain size D, the thin film thickness and the d(110) spacing significantly affect the magnetic coercivity HC. The Fe–Pd alloys deposited on a monocrystalline Si (100) and glass substrate show that the coercivity HC is given by the random anisotropy model. - Highlights: • Comparative study of Fe100−xPdx thin films deposited on the Si (100) and glass substrates. • The films grown on Si (100) substrate shown that the coercivity is proportional to D6. • Films grown on glass substrate shown that the coercivity is linearly proportional to 1/D. • For Si substrate, a linear variation is obtained between the coercitivity and the d(110) spacing. • For glass substrate, a linear variation is obtained between coercitivity and 1/d(110) spacing

  11. Role of the Surface in Solid-Solid Phase Transitions: Molecular Dynamics Study of the α-γ Transition in Fe

    Science.gov (United States)

    Wang, Binjun; Urbassek, Herbert M.

    2016-05-01

    Using classical molecular dynamics simulation, we study the role of surfaces on solid-solid phase transformations. We contrast the transformation behavior of a thin film (two free surfaces) with a bulk system and with a system containing only one free surface. We focus on bcc Fe and induce the transformation from the bcc to the fcc phase by applying biaxial strain. We find that the critical strain at which the material transforms is independent of whether the system has a free surface or not. However, the nucleation mechanism of the new phase and also the transformation speed are strongly influenced by the existence of surfaces. While bulk systems fail early (after phase transformation to a polycrystal) under the applied load, systems with a free surface show a considerably higher ductility.

  12. Longitudinally Jointed Edge-wise Compression Honeycomb Composite Sandwich Coupon Testing and FE Analysis: Three Methods of Strain Measurement, and Comparison

    Science.gov (United States)

    Farrokh, Babak; AbdulRahim, Nur Aida; Segal, Ken; Fan, Terry; Jones, Justin; Hodges, Ken; Mashni, Noah; Garg, Naman; Sang, Alex; Gifford, Dawn; Froggatt, Mark

    2013-01-01

    Three means (i.e., typical foil strain gages, fiber optic sensors, and a digital image correlation (DIC) system) were implemented to measure strains on the back and front surfaces of a longitudinally jointed curved test article subjected to edge-wise compression testing, at NASA Goddard Space Flight Center, according to ASTM C364. The Pre-test finite element analysis (FEA) was conducted to assess ultimate failure load and predict strain distribution pattern throughout the test coupon. The predicted strain pattern contours were then utilized as guidelines for installing the strain measurement instrumentations. The strain gages and fiber optic sensors were bonded on the specimen at locations with nearly the same strain values, as close as possible to each other, so that, comparisons between the measured strains by strain gages and fiber optic sensors, as well as the DIC system are justified. The test article was loaded to failure (at approximately 38 kips), at the strain value of approximately 10,000mu epsilon As a part of this study, the validity of the measured strains by fiber optic sensors is examined against the strain gage and DIC data, and also will be compared with FEA predictions.

  13. Nature of impurities in fertilizers containing EDDHMA/Fe(3+), EDDHSA/Fe(3+), and EDDCHA/Fe(3+) chelates.

    Science.gov (United States)

    Alvarez-Fernández, Ana; Cremonini, Mauro A; Sierra, Miguel A; Placucci, Giuseppe; Lucena, Juan J

    2002-01-16

    Iron chelates derived from ethylenediaminedi(o-hydroxyphenylacetic) acid (EDDHA), ethylenediaminedi(o-hydroxy-p-methylphenylacetic) acid (EDDHMA), ethylenediaminedi(2-hydroxy-5-sulfophenylacetic) acid (EDDHSA), and ethylenediaminedi(5-carboxy-2-hydroxyphenylacetic) acid (EDDCHA) are remarkably efficient in correcting iron chlorosis in plants growing in alkaline soils. This work reports the determination of impurities in commercial samples of fertilizers containing EDDHMA/Fe(3+), EDDHSA/Fe(3+), and EDDCHA/Fe(3+). The active components (EDDHMA/Fe(3+), EDDHSA/Fe(3+), and EDDCHA/Fe(3+)) were separated easily from other compounds present in the fertilizers by HPLC. Comparison of the retention times and the UV-visible spectra of the peaks obtained from commercial EDDHSA/Fe(3+) and EDDCHA/Fe(3+) samples with those of standard solutions showed that unreacted starting materials (p-hydroxybenzenesulfonic acid and p-hydroxybenzoic acid, respectively) were always present in the commercial products. 1D and 2D NMR experiments showed that commercial fertilizers based on EDDHMA/Fe(3+) contained impurities having structures tentatively assigned to iron chelates of two isomers of EDDHMA. These findings suggest that current production processes of iron chelates used in agriculture need to be improved. PMID:11782196

  14. The effect of voids on the hardening of body-centered cubic Fe

    Science.gov (United States)

    Nakai, Ryosuke; Yabuuchi, Kiyohiro; Nogami, Shuhei; Hasegawa, Akira

    2016-04-01

    The mechanical properties of metals are affected by various types of defects. Hardening is usually described through the interaction between dislocations and obstacles, in the so-called line tension theory. The strength factor in the line tension theory represents the resistance of a defect against the dislocation motion. In order to understand hardening from the viewpoint of the microstructure, an accurate determination of the strength factor of different types of defects is essential. In the present study, the strength factor of voids in body-centered cubic (BCC) Fe was investigated by two different approaches: one based on the Orowan equation to link the measured hardness with the average size and density of voids, and the other involving direct observation of the interaction between dislocations and voids by transmission electron microscope (TEM). The strength factor of voids induced by ion irradiation estimated by the Orowan equation was 0.6, whereas the strength factor estimated by the direct TEM approach was 0.8. The difference in the strength factors measured by the two approaches is due to the positional relationship between dislocations and voids: the central region of a void is stronger than the tip. Moreover, the gliding plane and the direction of dislocation may also affect the strength factor of voids. This study determined the strength factor of voids in BCC Fe accurately, and suggested that the contribution of voids to the irradiation hardening is larger than that of dislocation loops and Cu-rich precipitates.

  15. A negative working potential supercapacitor electrode consisting of a continuous nanoporous Fe-Ni network

    Science.gov (United States)

    Xie, Yunsong; Chen, Yunpeng; Zhou, Yang; Unruh, Karl M.; Xiao, John Q.

    2016-06-01

    A new class of electrochemical electrodes operating in a negative voltage window has been developed by sintering chemically prepared Fe-Ni nanoparticles into a porous nanoscale mixture of an Fe-rich BCC Fe(Ni) phase and a Ni-rich FCC Fe-Ni phase. The selective conversion of the Fe-rich phase to hydroxides provides the electrochemically active component of the electrodes while the Ni-rich phase provides high conductivity and structural stability. The compositionally optimized electrodes exhibit a specific capacitance in excess of 350 F g-1 (all normalizations are to the total electrode mass rather than the much smaller electrochemically active mass) and retain more than 85% of their maximum specific capacitance after 2000 charging/discharging cycles. In addition to their inexpensive constituents, these electrodes are self-supporting and their thickness and mass loading density of about 65 μm and 20 mg cm-2 are compatible with the established manufacturing processes. This desirable combination of physical and electrochemical properties suggests that these electrodes may be useful as the negative electrode in high performance asymmetric supercapacitors.A new class of electrochemical electrodes operating in a negative voltage window has been developed by sintering chemically prepared Fe-Ni nanoparticles into a porous nanoscale mixture of an Fe-rich BCC Fe(Ni) phase and a Ni-rich FCC Fe-Ni phase. The selective conversion of the Fe-rich phase to hydroxides provides the electrochemically active component of the electrodes while the Ni-rich phase provides high conductivity and structural stability. The compositionally optimized electrodes exhibit a specific capacitance in excess of 350 F g-1 (all normalizations are to the total electrode mass rather than the much smaller electrochemically active mass) and retain more than 85% of their maximum specific capacitance after 2000 charging/discharging cycles. In addition to their inexpensive constituents, these electrodes are

  16. The effects of rapid solidification on microstructure and hydrogen sorption properties of binary BCC Ti–V alloys

    Energy Technology Data Exchange (ETDEWEB)

    Suwarno, S., E-mail: S.Suwarno@uu.nl [Department of Materials Science and Engineering, NTNU, NO-7491, Trondheim (Norway); Solberg, J.K. [Department of Materials Science and Engineering, NTNU, NO-7491, Trondheim (Norway); Maehlen, J.P. [Institute for Energy Technology, P.O. Box 40, NO-2027, Kjeller (Norway); Krogh, B. [Statoil ASA Research Centre, Rotvoll, NO-7005, Trondheim (Norway); Yartys, V.A. [Department of Materials Science and Engineering, NTNU, NO-7491, Trondheim (Norway); Institute for Energy Technology, P.O. Box 40, NO-2027, Kjeller (Norway)

    2014-01-05

    Highlights: • Effect of quenching rate and Ti/V ratio on the phase-structural composition. • Grain size refinement in the rapidly solidified Ti–V alloys. • Hydrogen storage properties of rapidly solidified binary Ti–V. • Mechanism of phase transformations in the hydrides of the RS Ti–V alloys. -- Abstract: The main purpose of the present work was to study the effect of rapid solidification (RS) on the microstructure and hydrogen storage properties of body centred cubic (BCC) Ti rich Ti–V alloys (Ti{sub 1−x}V{sub x}, x = 0.1–0.3). Ribbons were prepared by melt spinning at spinner rotation velocities of 1000–3000 rpm. Ribbon morphology and microstructure were found to depend on the vanadium content and spinner velocity. For Ti{sub 0.8}V{sub 0.2}, the relation between the ribbon thickness and velocity can be expressed as a power law function, indicating that, during solidification of the Ti–V ribbons, heat transfer at the interface between spinner and ribbon controls the heat extraction. Temperature desorption spectroscopy (TDS) and in situ synchrotron (SR-XRD) studies of the RS alloys showed that hydrogen desorption from the RS alloy hydrides occurred at lower temperatures than from the as cast alloys. RS caused a microscale chemical element separation in the alloys, which depends on the vanadium content and the spinner velocity. In addition, ribbon recalescence was observed to cause nanoscale chemical redistribution trough spinodal decomposition. These two last features were proposed to be the reasons for the observed thermal destabilisation.

  17. Phase equilibria in the Ni-Fe-Ga alloy system

    Energy Technology Data Exchange (ETDEWEB)

    Ducher, R. [Department of Materials Science, Graduate School of Engineering, Tohoku University, 6-6-02 Aoba-yama, Sendai 980-8579 (Japan); Kainuma, R. [Institute of Multidisciplinary Research for Advanced Materials (IMRAM), Tohoku University, 2-1-1 Katahira, Sendai 980-8577 (Japan)], E-mail: kainuma@tagen.tohoku.ac.jp; Ishida, K. [Department of Materials Science, Graduate School of Engineering, Tohoku University, 6-6-02 Aoba-yama, Sendai 980-8579 (Japan)

    2008-09-08

    The phase equilibria, A2/B2 and B2/L2{sub 1} (or D0{sub 3}) order-disorder transitions and martensitic transformation on the Ni-Fe side of the Ni-Fe-Ga system were examined by electron probe microanalysis (EPMA) and differential scanning calorimetric (DSC) measurement. The equilibrium compositions of interrelations mainly among the {alpha} (A2), {beta} (B2), {beta}' (L2{sub 1} or D0{sub 3}), {gamma} (A1) and {gamma}' (L1{sub 2}) phases were determined using diffusion triples which were fabricated by two-step diffusion coupling. It was confirmed that a bcc single-phase region composed of {alpha}, {beta} and {beta}' at 850-1000 deg. C exists in a wide composition range and that the critical temperature of the B2/L2{sub 1} order-disorder transformation in the Fe{sub 3}Ga-Ni{sub 3}Ga pseudo-binary section gradually increases with increasing Ni content. The existing composition region of the martensite phase at room temperature was also determined by the diffusion triple method.

  18. Fe/Ba(Fe{sub 1−x}Co{sub x}){sub 2}As{sub 2} multilayers and quasi-multilayers with T{sub c} = 29 K

    Energy Technology Data Exchange (ETDEWEB)

    Engelmann, J., E-mail: j.engelmann@ifw-dresden.de [IFW Dresden, P. O. Box 270116, 01171 Dresden (Germany); Dresden University of Technology, Department of Physics, 01062 Dresden (Germany); Iida, K. [IFW Dresden, P. O. Box 270116, 01171 Dresden (Germany); Kurth, F.; Behler, C. [IFW Dresden, P. O. Box 270116, 01171 Dresden (Germany); Dresden University of Technology, Department of Physics, 01062 Dresden (Germany); Oswald, S.; Hühne, R. [IFW Dresden, P. O. Box 270116, 01171 Dresden (Germany); Holzapfel, B. [IFW Dresden, P. O. Box 270116, 01171 Dresden (Germany); TU Bergakademie Freiberg, 09596 Freiberg (Germany); Schultz, L. [IFW Dresden, P. O. Box 270116, 01171 Dresden (Germany); Dresden University of Technology, Department of Physics, 01062 Dresden (Germany); Haindl, S., E-mail: s.haindl@ifw-dresden.de [IFW Dresden, P. O. Box 270116, 01171 Dresden (Germany)

    2013-11-15

    Highlights: •Fabrication of multilayers and quasi-multilayers of high crystalline quality. •First fabrication of ferromagnetic/superconducting junctions using Co-doped BaFe{sub 2}As{sub 2}. •Highest reported superconducting critical temperature in the Co-doped BaFe{sub 2}As{sub 2} – system. •Origin of the increase of the critical temperature may be a result of As-vacancies. -- Abstract: In this work we present multilayers consisting of Fe and Co-doped BaFe{sub 2}As{sub 2} fabricated by UHV pulsed laser deposition. Employing the advantage of a coherent interfacial bonding between the FeAs tetrahedra of the iron pnictide and bcc Fe enables the growth of epitaxial bi- and multilayers of Fe and the new Fe-based superconductors with high crystalline quality. Epitaxial growth of the multilayers was controlled in situ by reflection high energy electron diffraction (RHEED) and after film growth by X-ray diffraction and TEM analysis. The stoichiometry determined by Auger electron spectroscopy (AES) indicated As-deficient layers of Co-doped Ba-122. The multilayers exhibit critical temperatures of T{sub c,90} = 29 K which is so far the highest critical temperature reported for Co-doped Ba-122. We propose that the T{sub c}-enhancement is caused by As-vacancies.

  19. Optically transparent magnetic and electrically conductive Fe-Cr-Zr ultra-thin films

    Energy Technology Data Exchange (ETDEWEB)

    Louzguine-Luzgin, D.V.; Ketov, S.V.; Mizukami, S. [Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Sendai (Japan); Orava, J. [Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Sendai (Japan); Department of Materials Science and Metallurgy, University of Cambridge (United Kingdom)

    2014-05-15

    The transparent magnetic thin films having a nominal composition of Fe{sub 75}Cr{sub 15}Zr{sub 10} and containing nanocrystalline BCC Fe particles embedded in a metallic glassy matrix were deposited by a magnetron sputtering technique. The nanoparticles were homogeneously distributed in the glassy matrix, which results in the appearance of ferromagnetic properties. The phase composition and microstructure of the films were examined by X-ray diffractometry and scanning electron microscopy equipped with EDX spectroscopy. The magneto-optical properties of the obtained films were also studied by magnetic circular dichroism (MCD) method. The material obtained possesses three key properties: it is optically transparent in the visible-light range as well as electrically conductive and it shows ferromagnetism, which all of these are often mutually alternative. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  20. Epitaxial growth of Fe/Ag single crystal superlattices and their magnetic properties

    Institute of Scientific and Technical Information of China (English)

    Yu Gu; Fei Zeng; Fang Lv; Yuli Cu; Pei-yong Yang; Feng Pan

    2009-01-01

    Single crystal Fe/Ag(001) superlattices with various periodicities were fabricated using ultrahigh vacuum evaporation de-position.It was found that single crystal bcc Fe layers and single crystal fcc Ag layers can epitaxially grow on a single crystal Ag buffer layer alternately,which was deposited on NaCl single crystal chips by ion beam assisted deposition.The magnetic measure-ments of the superlattices reveal an oscillation coupling between ferromagnetism and antiferromagnetism as a function of the Ag layer thickness.The oscillation period,which is 1 nm (5 Ag layers),is in good agreement with the calculated values when the Ag thickness is greater than 1.5 nm.While the thickness of the Ag spacer layer decreases to 1 nm,the oscillation coupling varies from calculations,which can be attributed to the intermixing of the interlayers according to the annealing results.

  1. Surfactant-assisted epitaxial growth and magnetism of Fe films on Cu(111)

    Energy Technology Data Exchange (ETDEWEB)

    Nino, M A; Camarero, J; Miguel, J J de; Miranda, R [Departamento de Fisica de la Materia Condensada and Instituto de Ciencia de Materiales ' Nicolas Cabrera' , Universidad Autonoma de Madrid, Cantoblanco, 28049-Madrid (Spain); Gomez, L [Facultad de Ciencias Exactas, IngenierIa y Agrimensura, Instituto de Fisica Rosario, 2000-Rosario (Argentina); Ferron, J [Instituto de Desarrollo Tecnologico para la Industria Quimica (CONICET-UNL), Departamento de Materiales, Facultad de IngenierIa Quimica, UNL, 3000 Santa Fe (Argentina)

    2008-07-02

    The magnetic properties of thin epitaxial layers of Fe grown on Cu(111) depend sensitively on the films' structure and morphology. A combination of experiments and numerical simulations reveals that the use of a surfactant monolayer (ML) of Pb during molecular beam epitaxy (MBE) growth at room temperature reduces the amount of interdiffusion at the Cu-Fe interface, retards the fcc-to-bcc transformation by about 2 ML and substantially increases the films' coercivity. The origin of all these alterations to the magnetic behavior can be traced back to the structural modifications provoked by the surfactant during the early growth stages. These results open the way for the controlled fabrication of custom-designed materials with specific magnetic characteristics.

  2. Modeling of structural and thermodynamics properties of sigma-phase for the Fe-Cr system

    Directory of Open Access Journals (Sweden)

    Udovskya A.

    2012-01-01

    Full Text Available The three- sub-lattice model (3SLM for description of atom’s distribution of two components with different coordination numbers (12, 14 and 15, into s-phase structure depended on composition and temperature is depictured in this paper. Energetic parameters of 3SLM were calculated by fitting procedure fixed to results obtained by ab-initio calculations conducted for paramagnetic states of differently ordered complexes stayed at the sigma-phase’s crystal structure for Fe-Cr system at 0 K. Respective algorithm and computer program have allowed to calculate an atom distribution of components upon the sub-lattices of s-phase at 300 - 1100 K. There is satisfactory agreement between calculated results and the experimental data obtained by neutron and structural research methods. Obtained results demonstrate satisfactory agreement between calculated and experimental data of BCC solutions and sigma - phase of the Fe-Cr system stayed at an equilibrium state.

  3. Enthalpy of formation of quasicrystalline phase and ternary solid solutions in the Al-Fe-Cu system

    Institute of Scientific and Technical Information of China (English)

    I.A. Tomilin; S.D. Kaloshkin; V. V. Tcherdyntsev

    2006-01-01

    Standard enthalpies of formation of quasicrystalline phase and the ternary solid solutions in the Al-Fe-Cu system and the intermetallic compound FeAl were determined by the means of solution calorimetry. The quasicrystalline phase was prepared using two different methods. The first method (Ⅰ) consisted of ball milling the mixture of powders of pure aluminum copper and iron in a planetary mill with subsequent compacting by hot pressing and annealing. The second method (Ⅱ) consisted of arc melting of the components in argon atmosphere followed by annealing. The latter method was used for preparing the compound FeAl and the solid solutions. The phases were identified using the XRD method. The enthalpy of the formation was determined for the quasicrystalline phase of the composition Al62Cu25.5Fe12.5 and the ternary BCC solid solutions Al35Cu14Fe51, Al40Cu17Fe43, and Al50.4Cu19.6Fe30. The measured enthalpy of formation of the intermetallic com pound FeAl is in good agreement with the earlier published data. The enthaipies of formation of the quasicrystalline phases prepared using two different methods are close to each other, namely, -22.7±3.4 (method Ⅰ) and -21.3±2.1 (method Ⅱ)k J/mol.

  4. Microstructure and mechanical behavior of a novel Co{sub 20}Ni{sub 20}Fe{sub 20}Al{sub 20}Ti{sub 20} alloy fabricated by mechanical alloying and spark plasma sintering

    Energy Technology Data Exchange (ETDEWEB)

    Fu, Zhiqiang, E-mail: kopyhit@163.com [School of Mechanical and Automotive Engineering, South China University of Technology, Guangzhou, Guangdong 510640 (China); Department of Chemical Engineering and Materials Science, University of California at Davis, Davis, CA 95616 (United States); Chen, Weiping [School of Mechanical and Automotive Engineering, South China University of Technology, Guangzhou, Guangdong 510640 (China); Wen, Haiming [Characterization Department, Idaho National Laboratory, Idaho Falls, ID 83415 (United States); Morgan, Sam [Department of Chemical Engineering and Materials Science, University of California at Davis, Davis, CA 95616 (United States); Chen, Fei [State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Zheng, Baolong; Zhou, Yizhang [Department of Chemical Engineering and Materials Science, University of California at Davis, Davis, CA 95616 (United States); Zhang, Lianmeng [State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Lavernia, Enrique J., E-mail: lavernia@uci.edu [Department of Chemical Engineering and Materials Science, University of California at Davis, Davis, CA 95616 (United States); Department of Chemical Engineering and Materials Science, University of California, Irvine, Irvine, CA, 92697 (United States)

    2015-09-17

    A novel equiatomic Co{sub 20}Ni{sub 20}Fe{sub 20}Al{sub 20}Ti{sub 20} (at%) alloy was designed and synthesized to study the effect of high atomic concentrations of Al and Ti elements on the microstructure, phase composition and mechanical behavior of high-entropy alloys (HEAs) fabricated by mechanical alloying (MA) and spark plasma sintering (SPS). Following the MA process, the Co{sub 20}Ni{sub 20}Fe{sub 20}Al{sub 20}Ti{sub 20} alloy was composed of a primary body-centered cubic (BCC) supersaturated solid solution and a face-centered cubic (FCC) supersaturated solid solution. However, following SPS, a primary FCC solid-solution phase, a BCC solid-solution phase and a trace amount of Al{sub 3}Ti intermetallics were observed. Transmission electron microscopy (TEM) results confirmed the presence of the FCC solid-solution phase, the BCC (B2-type) solid-solution phase and Al{sub 3}Ti intermetallics in the bulk alloy. The FCC and B2-type phases are ultrafine-grained, and Al{sub 3}Ti intermetallics is nano/ultrafine-grained. Our results suggest that consideration of a single existing empirical design criterion is inadequate to explain phase formation in the Co{sub 20}Ni{sub 20}Fe{sub 20}Al{sub 20}Ti{sub 20} alloy. Solid-solution strengthening, grain-boundary strengthening, twin-boundary strengthening, the presence of the strong B2-type BCC phase, and precipitate strengthening due to the presence of a trace amount of Al{sub 3}Ti are responsible for the ultra-high compressive strength of ~2988 MPa and hardness of ~704 Hv. The strain-to-failure of ~5.8% with visible ductility is dominated by the FCC solid-solution phase.

  5. Preparation of a bulk Fe{sub 83}B{sub 17} soft magnetic alloy by undercooling and copper-mold casting methods

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Changlin, E-mail: ycl@nwpu.edu.cn; Sheng, Gang; Chen, Guiyun; Liu, Feng

    2013-11-15

    Bulk Fe{sub 83}B{sub 17} eutectic alloy rods with diameters up to 3 mm were prepared by undercooling solidification combined with Cu-mold casting. The results showed that the rapid solidification led to an increase in the nucleation rate, an inhibition of the grain growth and a competition between a stable Fe{sub 2}B phase and a metastable Fe{sub 3}B phase. Then, pure nano-lamellar eutectic microstructures and the metastable Fe{sub 3}B phase were successfully obtained in as-solidified alloys, which resulted in improved soft magnetic properties. - Highlights: • Pure nano-lamellar eutectic structure was directly formed in the bulk Fe-B alloys. • The metastable Fe{sub 3}B phase was directly formed in the bulk Fe-B alloys. • Undercooling solidification combined with Cu-mold casting was applied. • The information on bcc Fe, Fe{sub 2}B and Fe{sub 3}B-magnetism relationship was provided. • Nano-lamellar eutectic structures enhance the soft magnetic properties.

  6. Basal Cell Carcinoma (BCC)

    Science.gov (United States)

    ... epithelioma, is the most common form of skin cancer. Basal cell carcinoma usually occurs on sun-damaged skin, especially ... other health issues. Infiltrating or morpheaform basal cell carcinomas: Infiltrating basal cell carcinomas can be more aggressive and locally destructive ...

  7. Effects of PEO-PPO diblock impurities on the cubic structure of aqueous PEO-PPO-PEO pluronics micelles: fcc and bcc ordered structures in F127

    DEFF Research Database (Denmark)

    Mortensen, Kell; Pedersen, Walther Batsberg; Hvidt, S.

    2008-01-01

    We report on structural properties of PEO-PPO-PEO type of triblock block copolymers (Pluronics F127) with special emphasis on the effect of diblock PEO-PPO impurities on the ordered gel phase. Commercial F127 polymers contain as received roughly 20% PEO-PPO diblock and 80% PEO-PPO-PEO triblock co...... to the disorder-to-order transition, the purified F 127 copolymer system also forms fcc structure, thus giving rise to a novel sequence of micellar phases: disorder-fcc-bcc. This is the phase sequence predicted theoretically for pure block copolymer melts....

  8. Thermodynamic approach to the stability of multi-phase systems: application to the Y2O3–Fe system

    International Nuclear Information System (INIS)

    Oxide-metal systems are important in many practical applications, and they are undergoing extensive study using a wide range of techniques. The most accurate theoretical approaches are based on density functional theory (DFT), which is limited to ∼102 atoms. Multi-scale approaches, e.g. DFT + Monte Carlo, are often used to model oxide metal systems at the atomic level. These approaches can qualitatively describe the kinetics of some processes but not the overall stability of individual phases. In this article, we propose a thermodynamic approach to study equilibrium in multi-phase systems, which can be sequentially enhanced by considering different defects and microstructures. We estimate the thermodynamic equilibrium by minimization of the free energy of the whole multi-phase system using a limited set of defects and microstructural objects for which the properties are calculated by DFT. As an example, we consider Y2O3 + bcc Fe with vacancies in both the Y2O3 and bcc Fe phases, Y substitutions and O interstitials in Fe, Fe impurities, and antisite defects in Y2O3. The output of these calculations is the thermal equilibrium concentration of all the defects for a particular temperature and composition. The results obtained confirmed the high temperature stability of yttria in iron. Model development toward more accurate calculations is discussed. (paper)

  9. Microstructures and mechanical properties of bulk nanocrystalline Fe{sub 3}Al materials with 5, 10 and 15 wt.% Cr prepared by aluminothermic reaction

    Energy Technology Data Exchange (ETDEWEB)

    La Peiqing, E-mail: pqla@lut.cn [State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050 (China); Wang Hongding; Bai Yaping; Yang Yang; Wei Yupeng; Lu Xuefeng; Zhao Yang; Cheng Chunjie [State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050 (China)

    2011-08-15

    Highlights: {yields} We prepare bulk nanocrystalline material by aluminothermic reaction. {yields} Microstructures keep bcc disordered structure of Fe{sub 3}Al. {yields} Materials have good plastic deformation and texture changes after compression. - Abstract: Bulk nanocrystalline Fe{sub 3}Al based materials with 5, 10 and 15 wt.% Cr were prepared by aluminothermic reaction, in which melts were superheated about 1500 K before solidification. Microstructures of the materials were investigated by optical microscope, electron probe microscope, X-ray diffraction and transmission electron microscope. It was shown that microstructure of the materials consist of nanocrystalline matrix phase, which was composed of Fe, Al and Cr elements, and a small amount of contamination. The nanocrystalline phase was disordered bcc structure, and which did not change with Cr content. Average grain sizes of the nanocrystalline phase of the materials with 5, 10 and 15 wt.% Cr were 33, 21 and 37 nm, respectively. Compressive properties and hardness of the materials were tested. It indicated that the materials had a considerable plastic deformation and were not fractured in compression. Yield strength of the materials were about three times higher but hardness were a little lower than those of Fe{sub 3}Al material with coarsen grain. The hardness and yield strength of the materials varied slightly with Cr content and that of the material with 10 wt.% Cr was slightly lower. Average grain sizes of the materials decreased and texture changes appeared after the compression.

  10. Evolution of structure, microstructure and hyperfine properties of nanocrystalline Fe{sub 50}Co{sub 50} powders prepared by mechanical alloying

    Energy Technology Data Exchange (ETDEWEB)

    Akkouche, K. [LMMC, M' hamed Bougara University, Boumerdes 35000 (Algeria); Guittoum, A., E-mail: guittoum@yahoo.fr [Nuclear Research Centre of Algiers, 2 Bd Frantz Fanon, BP399 Alger-Gare, Algiers (Algeria); Boukherroub, N. [LMMC, M' hamed Bougara University, Boumerdes 35000 (Algeria); Souami, N. [Nuclear Research Centre of Algiers, 2 Bd Frantz Fanon, BP399 Alger-Gare, Algiers (Algeria)

    2011-11-15

    Nanostructured Fe{sub 50}Co{sub 50} powders were prepared by mechanical alloying of Fe and Co elements in a vario-planetary high-energy ball mill. The structural properties, morphology changes and local iron environment variations were investigated as a function of milling time (in the 0-200 h range) by means of X-ray diffraction, scanning electron microscopy (SEM), energy dispersive X-ray analysis and {sup 57}Fe Moessbauer spectroscopy. The complete formation of bcc Fe{sub 50}Co{sub 50} solid solution is observed after 100 h milling. As the milling time increases from 0 to 200 h, the lattice parameter decreases from 0.28655 nm for pure Fe to 0.28523 nm, the grain size decreases from 150 to 14 nm, while the meal level of strain increases from 0.0069% to 1.36%. The powder particle morphology at different stages of formation was observed by SEM. The parameters derived from the Moessbauer spectra confirm the beginning of the formation of Fe{sub 50}Co{sub 50} phase at 43 h of milling. After 200 h of milling the average hyperfine magnetic field of 35 T suggests that a disordered bcc Fe-Co solid solution is formed. - Highlights: > Nanostructured Fe{sub 50}Co{sub 50} powders were successfully prepared by mechanical alloying process. > Final average grain size value achieved after 200 h of milling was 14 nm. > For the longest milling time the majority of particle grains observed by SEM exhibits a round shape with small diameter.

  11. X-ray Absorption Spectroscopy and Density Functional Theory Studies of [(H3buea)FeIII-X]n1 (X= S2-, O2-,OH-): Comparison of Bonding and Hydrogen Bonding in Oxo and Sulfido Complexes

    Energy Technology Data Exchange (ETDEWEB)

    Dey, Abhishek; Hocking, Rosalie K.; /Stanford U., Chem. Dept.; Larsen, Peter; Borovik, Andrew S.; /Kansas U.; Hodgson, Keith O.; Hedman, Britt; Solomon, Edward I.; /SLAC,

    2006-09-27

    Iron L-edge, iron K-edge, and sulfur K-edge X-ray absorption spectroscopy was performed on a series of compounds [Fe{sup III}H{sub 3}buea(X)]{sup n-} (X = S{sup 2-}, O{sup 2-}, OH{sup -}). The experimentally determined electronic structures were used to correlate to density functional theory calculations. Calculations supported by the data were then used to compare the metal-ligand bonding and to evaluate the effects of H-bonding in Fe{sup III}-O vs Fe{sup III-}S complexes. It was found that the Fe{sup III-}O bond, while less covalent, is stronger than the FeIII-S bond. This dominantly reflects the larger ionic contribution to the Fe{sup III-}O bond. The H-bonding energy (for three H-bonds) was estimated to be -25 kcal/mol for the oxo as compared to -12 kcal/mol for the sulfide ligand. This difference is attributed to the larger charge density on the oxo ligand resulting from the lower covalency of the Fe-O bond. These results were extended to consider an Fe{sup IV-}O complex with the same ligand environment. It was found that hydrogen bonding to Fe{sup IV-}O is less energetically favorable than that to Fe{sup III-}O, which reflects the highly covalent nature of the Fe{sup IV-}O bond.

  12. Hot-press sintering of MA Fe-based nanocrystalline/amorphous soft magnetic powder

    Institute of Scientific and Technical Information of China (English)

    卢斌; 易丹青; 严彪; 殷俊林; 刘会群; 吴标理; 陈小丽

    2004-01-01

    Microstructures and magnetic properties of Fe84 Nb7 B9, Fe80 Ti8 B12 and Fe32 Ni36 (Nb/Ⅴ) 7 Si8 B17 powders and their bulk alloys prepared by mechanical alloying(MA) method and hot-press sintering were studied. The results show that: 1) After MA for 20 h, nanocrystalline bcc single phase supersaturated solid solution forms in Fe84-Nb7 B9 and Fe8o Ti8 B12 alloys, amorphous structure forms in Fe32 Ni36 Nb7 Si8 B17 alloy, duplex microstructure composed of nanocrystalline γ-(FeNi) supersaturated solid solution and trace content of Fe2B phase forms in Fe32 Ni36-V7 Si8 B17 alloy. 2) The decomposition process of supersaturated solid solution phases in Fe84 Nb7 B9 and Fe80 Ti8 B12alloys happens at 710 -780 ℃, crystallization reaction in Fe32 Ni36 Nb7 Si8 B17 alloy happens at 530 ℃ (the temperature of peak value) and residual amorphous crystallized further happens at 760 ℃ (the temperature of peak value), phase decomposition process of supersaturated solid solution at 780 ℃ (the temperature of peak value) and crystallization reaction at 431 ℃ (the temperature of peak value) happens in Fe32 Ni36 V7Si8B17 alloy. 3) under 900 ℃, 30 MPa,0.5 h hot-press sintering conditions, bulk alloys with high relative density(94.7%- 95.8%) can be obtained. Except that the grain size of Fe84 Nb7B9 bulk alloy is large, superfine grains (grain size 50 - 200 nm) are obtained in other alloys. Except that single phase microstructure is obtained in Fe80 Ti8B12 bulk alloy, multi-phase microstructures are obtained in other alloys. 4) The magnetic properties of Fe80 Ti8 B12 bulk alloy(Bs = 1.74 T, Hc = 4.35 kA/m) are significantly superior to those of other bulk alloys, which is related to the different phases of nanocrystalline or amorphous powder formed during hot-press sintering process and grain size.

  13. Magnetic properties of the ammonolysis product of α-Fe powder containing a small amount of aluminum

    Energy Technology Data Exchange (ETDEWEB)

    Tsugawa, Yuta; Maubuchi, Yuji; Motohashi, Teruki; Kikkawa, Shinichi, E-mail: kikkawa@eng.hokudai.ac.jp

    2015-02-15

    Magnetite was prepared containing a small amount of aluminum and its nitride was generated through low temperature ammonolysis following reduction under hydrogen. The nitrided product was determined by XRD to be a mixture of “α″-Fe{sub 16}N{sub 2}” having a slightly deformed crystal structure from α″-Fe{sub 16}N{sub 2} and the residual α-Fe. Magnetic coercivity of the mixture was decreased from the value of 150 mT obtained for the nitride product made without aluminum, due to the precipitation of nonmagnetic amorphous alumina in the low temperature nitrided bcc (Fe{sub 1−x}Al{sub x}) with x≤0.03. The aluminum-doped nitride product in which the “α″-Fe{sub 16}N{sub 2}” fraction was 30 at% exhibited magnetization at 1.5 T of approximately 200 Am{sup 2}kg{sup −1} at room temperature and its magnetic coercivity was 20 mT. - Graphical abstract: Magnetic iron nitride particles were separated by nonmagnetic amorphous γ-alumina. Magnetic coercivity was decreased by reducing the magnetic interaction between the particles. - Highlights: • Magnetic coercivity decreased in α”-Fe{sub 16}N{sub 2} like compound as a soft magnet. • Small amount of Al addition was effective in its preparation. • Magnetic interaction decreased between the “α”-Fe{sub 16}N{sub 2}” particles.

  14. Competing structural ordering tendencies in new high-TC ferromagnetic Fe-Co-based Heusler alloys from ab initio investigations

    Energy Technology Data Exchange (ETDEWEB)

    Dannenberg, Antje; Gruner, Markus; Entel, Peter [Faculty of Physics, University of Duisburg-Essen, 47048 Duisburg (Germany); Wuttig, Manfred [Department of Materials Science and Engineering, University of Maryland, College Park, MD 20742 (United States)

    2011-07-01

    Fe-Co-based Heuslers are candidates for new ferromagnetic shape memory alloys (FSMA) as they promise higher operation temperatures compared with prototype Ni2MnGa. Of interest are also the corresponding binary systems FeZn and Fe3Ga which show a huge magnetostriction. We present results of ab initio and Monte Carlo calculations regarding structural, magnetic, and electronic properties of Fe2CoGa1-xZnx alloys in conventional X2YZ and inverse (XY)XZ Heusler structures. All systems exhibit high Curie temperatures TC. The preference of the cubic inverse structures is believed to originate from the bcc-like environment of two inequivalent Fe atoms and their strong hybridization with the Co- states. Weakening the Co-Fe hybridization by substitution of Ga by Zn reduces this preference and leads to higher TC but simultaneously reduces the miscibility. Despite the strong spin-dependent Fe-Co hybridization we find a localized character of the spin moments. Extraordinary Z-elements like Cu, Ag, and Au or further enhancement of the Zn content induces a martensitic instability also in the inverse structures. Thus, we conclude that it is possible to find new FSMA with rather high Curie temperatures.

  15. Primordial hexagonal phase formation during the bcc dezincification of the {beta} Cu-Zn single crystalline surface: Matrix instabilization and transformation path

    Energy Technology Data Exchange (ETDEWEB)

    Baruj, A. [Centro Atomico Bariloche and Instituto Balseiro, Comision Nacional de Energia Atomica (CNEA), (8400) San Carlos de Bariloche, Rio Negro (Argentina); CONICET (Argentina)], E-mail: baruj@cab.cnea.gov.ar; Granada, M.; Arneodo Larochette, P. [Centro Atomico Bariloche and Instituto Balseiro, Comision Nacional de Energia Atomica (CNEA), (8400) San Carlos de Bariloche, Rio Negro (Argentina); CONICET (Argentina); Sommadossi, S. [F. Ingenieria, U. N. Comahue, Buenos Aires 1400, (8300) Neuquen (Argentina); CONICET (Argentina); Troiani, H.E. [Centro Atomico Bariloche and Instituto Balseiro, Comision Nacional de Energia Atomica (CNEA), (8400) San Carlos de Bariloche, Rio Negro (Argentina); CONICET (Argentina)

    2009-07-29

    Subjecting Cu-Zn samples to annealing under dynamical vacuum produces the evaporation of Zn, a process known as dezincification. Here, we study the phase transitions related to dezincification of Cu-48 at.% Zn (bcc, Beta phase) single crystalline surfaces with residual stresses due to mechanical polishing. In order to identify different steps in the dezincification process of these deformed samples we apply a combination of in situ optical microscopy and transmission electron microscopy (TEM) observations. The former allows us to control and stop the dezincification process at a specific stage of evolution while the latter allows relating surface features with structure and composition changes. Due to dezincification, the formation of an on average 4H hexagonal phase and the fcc equilibrium phase take place. TEM observations show that the bcc to 4H phase transformation occurs by a mechanism of nucleation and growth. In particular, we show evidence of the mechanism of embryo formation for the first time. During the subsequent growth process, the coalescence of transformed zones defines regions in the micron range which after subsequent prolonged dezincification transform to the final fcc equilibrium structure. These experiments provide an insight on the reason for the formation of the non-equilibrium hexagonal phase during the dezincification of electropolished (non-deformed) samples. The new experimental results evidence the heterogeneous character of the dezincification.

  16. Properties of Fe8−NCoN nanoribbons and nanowires: A DFT approach

    International Nuclear Information System (INIS)

    The structural configurations and magnetic properties of zig-zag nanoribbons and nanowires of Fe8−NCoN, for 0≤N≤8, are calculated within the density functional theory. Both, for the zig-zag nanoribbons and the nanowires, there is a tendency towards forming Fe–Co bonds, while segregation of the Fe and Co is energetically unfavorable. For the nanowire structures a transition from bcc Fe to hcp Co spatial arrangements is observed when N is increased from 4 to 6, in spite of the small size of the systems under investigation. The energy minimization was performed taking into consideration the electronic and magnetic structures, since for each crystalline structure, chemical composition, and short range order, particular magnetic properties of these systems do correspond. The magnetocrystalline anisotropy energy is calculated, and it is found that the easy axis changes from a transverse direction in Fe-rich systems, to the axial direction as the Co concentration increases. It is also found that although there are important variations of the local magnetic moment of the components, and their particular location in the system, the average magnetic moment is an almost linear function of N. - Highlights: ► Properties of Fe8−NCoN nanoribbons and nanowires are calculated ab initio. ► Structural and magnetic properties of nanoribbons and nanowires are calculated. ► Shape and crystalline anisotropies of nanoribbons and nanowires are contrasted

  17. Mössbauer study of alloy Fe{sub 67.5}Ni{sub 32.5}, prepared by mechanical alloying

    Energy Technology Data Exchange (ETDEWEB)

    Benitez Rodríguez, Edson Daniel, E-mail: edbenitezr@ut.edu.co; Bustos Rodríguez, Humberto; Oyola Lozano, Dagoberto; Rojas Martínez, Yebrail Antonio [University of Tolima, Department of Physics (Colombia); Pérez Alcázar, German Antonio [University of Valle, Department of Physics (Colombia)

    2015-06-15

    We present the study of effect of the particle size on the structural and magnetic properties of the Fe{sub 67.5}Ni{sub 32.5} alloy, prepared by mechanical alloying (MA). After milling the powders during 10 hours they were separated by sieving using different meshes. The refinement of the X-ray patterns showed the coexistence of the BCC (Body Centered Cubic) and the FCC (Face Centered Cubic) phases in all samples with lattice parameters and crystallite sizes independent of the mean particle size. However, big particles presented bigger volumetric fraction of BCC grains. The Mossbauer spectra were fitted with a broad sextet corresponding to the ferromagnetic BCC phase, a hyperfine magnetic field distribution and a broad singlet which correspond to the ferromagnetic and paramagnetic sites of the FCC phase, respectively. Hysteresis loops showed a magnetically, soft behavior for all the samples, however, the saturation magnetization values are smaller for the original powder and for the powders with small, mean, particle size due to the dipolar magnetic interaction and the smaller mean magnetic moment, respectively. These effects were proved by Henkel plots that were made to the samples.

  18. A comparative structural and magnetic study of Fe{sub 100−x}Pd{sub x}(x=15, 20 and 36) thin films deposited on Si (100) and glass substrates

    Energy Technology Data Exchange (ETDEWEB)

    Bahamida, S. [Research unit UR-MPE, University of Boumerdes, 1 Avenue de l’Independance, Boumerdes 35000 (Algeria); Groupe de Physique des Matériaux, Université et INSA de Rouen - UMR CNRS 6634 - Normandie Université, F-76801 Saint Etienne du Rouvray (France); Fnidiki, A., E-mail: abdeslem.fnidiki@univ-rouen.fr [Groupe de Physique des Matériaux, Université et INSA de Rouen - UMR CNRS 6634 - Normandie Université, F-76801 Saint Etienne du Rouvray (France); Laggoun, A. [Research unit UR-MPE, University of Boumerdes, 1 Avenue de l’Independance, Boumerdes 35000 (Algeria); Guittoum, A. [Nuclear Research Centre of Algiers, 2 Bd Frantz Fanon, BP 399, Algiers (Algeria)

    2015-10-15

    Various structural and magnetic characterization techniques have been used to investigate Fe{sub 100−x}Pd{sub x} (x=15, 20 and 36) thin films deposited onto silicon and glass substrates, by thermal evaporation technique. X-ray diffraction analysis shows the presence of supersaturated solid solution with bcc structure for Pd concentrations of 15% and 20%. However, for 36% of Pd, in addition to the supersaturated α-FePd (bcc) phase, another disordered FePd{sub 3} phase with fcc structure is present. At 20 at% Pd, the magnetic characterization shows a saturation of the bcc (α-FePd) phase and the appearance of the fcc phase. The correlation between the structure and magnetic properties allows us to compare the two substrates effects on deposited thin films. As results, the measurements indicate that the grain size D, the thin film thickness and the d{sub (110)} spacing significantly affect the magnetic coercivity H{sub C}. The Fe–Pd alloys deposited on a monocrystalline Si (100) and glass substrate show that the coercivity H{sub C} is given by the random anisotropy model. - Highlights: • Comparative study of Fe{sub 100−x}Pd{sub x} thin films deposited on the Si (100) and glass substrates. • The films grown on Si (100) substrate shown that the coercivity is proportional to D{sup 6}. • Films grown on glass substrate shown that the coercivity is linearly proportional to 1/D. • For Si substrate, a linear variation is obtained between the coercitivity and the d{sub (110)} spacing. • For glass substrate, a linear variation is obtained between coercitivity and 1/d{sub (110)} spacing.

  19. Structural and magnetic relaxations of mechanically alloyed Fe-Mo

    Science.gov (United States)

    Jiraskova, Y.; Bursik, J.; Turek, I.; Cizek, J.; Prochazka, I.

    2014-10-01

    The Fe-Mo sample mechanically alloyed for 250 h under air atmosphere was exposed to a series of isothermal and isochronal treatments with the aim to follow changes in the structure and magnetic properties regarding relaxations of strains and defects and stability of chemical composition. For this purpose x-ray diffraction, positron annihilation, scanning and transmission electron microscopy, and Mössbauer spectrometry were applied and supplemented by magnetic measurements. The temperatures for the magnetic studies were selected from the thermomagnetic curve of the as-prepared sample. The time interval of isothermal treatments was chosen from 0-300 min. The Mo content in the bcc-Fe(Mo) phase has substantially exceeded the equilibrium solubility limit but it has been found to decrease under the thermal treatment which was reflected by decreasing lattice parameters. The small crystallite size of approximately 10 nm in the initial state starts to grow only after a certain amount of strains induced by severe deformation, due to mechanical alloying being released. This was also reflected in the magnetic parameters. From their time dependences at selected temperatures the characteristic relaxation times were obtained and used for a calculation of the activation enthalpy of relaxation processes.

  20. Nanocrystalline structure formation at crystallization of Fe-Nd films

    International Nuclear Information System (INIS)

    Fe100-xNdx films (x=33,50,75,83) were prepared by vacuum evaporation technique. The TEM data show that initial films contain amorphous phase. Maximal quantity of amorphous phase was found for x=33. The diffraction of amorphous phase differs from ones of as-quenched alloys. The films were treated by electron beam treatment in-situ at multistage regime. The crystallization process was registered step by step. The different behavior at various intensity of treatment was observed. During the first stage of treatment the nanosize precipitations (7-50 nm) are found to form. Relatively stable nanocrystalline structure at x=33 consists of α-Fe precipitations in amorphous matrix. Fine dispersed nanosize structure appears at first stage of crystallization in films with x=75. During electron beam treatment the last structure transforms in local spherical areas. In films at x=83 the bcc-Nd based solid solution and/or fcc γ-phase appear. (orig.)

  1. Co2Fe6B2/MgO-based perpendicular spin-transfer-torque magnetic-tunnel-junction spin-valve without [Co/Pt] n lower synthetic-antiferromagnetic layer

    Science.gov (United States)

    Lee, Seung-Eun; Shim, Tae-Hun; Park, Jea-Gun

    2015-11-01

    We design a Co2Fe6B2/MgO-based p-MTJ spin-valve without a [Co/Pt] n lower synthetic-antiferromagnetic (SyAF) layer to greatly reduce the 12-inch wafer fabrication cost of the p-MTJ spin-valve. This spin-valve achieve a tunneling magnetoresistance (TMR) of 158% and an exchange field (H ex) of 1.4 kOe at an ex situ annealing temperature of >350 °C, which ensures writing error immunity. In particular, the TMR ratio strongly depends on the body-center-cubic capping-layer nanoscale thickness (t bcc), i.e., the TMR ratio peaks at t bcc = 0.6 nm.

  2. Microstructural and magnetic behavior of an equiatomic NiCoAlFe alloy prepared by mechanical alloying

    Energy Technology Data Exchange (ETDEWEB)

    Gómez-Esparza, C.D.; Baldenebro-López, F.J.; Santillán-Rodríguez, C.R.; Estrada-Guel, I.; Matutes-Aquino, J.A.; Herrera-Ramírez, J.M., E-mail: martin.herrera@cimav.edu.mx; Martínez-Sánchez, R.

    2014-12-05

    Highlights: • Equiatomic NiCoAlFe powder alloys were synthesized by mechanical alloying. • The nanocrystalline alloys were characterized after milled and annealed conditions. • In alloyed and annealed powders, only BCC and FCC structure phases were observed. • Magnetic properties are strongly affected by the phases formed after annealing. - Abstract: Equiatomic NiCoAlFe powder alloys were synthesized by mechanical alloying. The microstructural evolution of the mechanically alloyed powders at different times was followed with X-ray diffraction and scanning electron microscopy. The as-mechanically alloyed powders were subjected to a rapid annealing treatment at 1273 K and 1473 K during 3 min in vacuum. X-ray diffraction studies show the structure of both, the as-mechanically alloyed and annealed powders, consisted in a mixture of nanocrystalline simple phases (FCC + BCC). Crystallite size, after annealing, still remained in nanoscale. Coercivity increased due to the decrease in crystallite size and because of the defects caused by mechanical alloying in the as-mechanically alloyed samples; then coercivity decreased due to the phenomenon of random magnetic anisotropy and tended to stabilize with longer alloying times. A similar behavior was observed in annealed samples at 1273 K. However, random magnetic anisotropy was not observed after annealing at 1473 K because crystals with larger sizes were produced, and a steady increase in coercivity was observed.

  3. The nucleation process and the roles of structure and density fluctuations in supercooled liquid Fe

    International Nuclear Information System (INIS)

    We observed homogeneous nucleation process of supercooled liquid Fe by molecular dynamics simulations. Using bond-orientational order parameters together with Voronoi polyhedron method, we characterized local structure, calculated the volume of Voronoi polyhedra of atoms and identified the structure and density fluctuations. We monitored the formation of nucleus and analyzed its inner structure. The birth and growth of the pre-nucleus and nucleus are accompanied with aggregating and disaggregating processes in the time scale of femtosecond. Only the initial solid-like clusters (ISLC), ranging from 1 to 7 atoms, pop up directly from liquid. The relation between the logarithm of number of clusters and the cluster size was found to be linear for ISLCs and was observed to be parabolic for all solid-like clusters (SLC) due to aggregating and disaggregating effects. The nucleus and pre-nuclei mainly consist of body centered cubic (BCC) and hexagonal close packed atoms, while the BCC atoms tend to be located at the surface. Medium-range structure fluctuations induce the birth of ISLCs, benefit the aggregation of embryos and remarkably promote the nucleation. But density fluctuations contribute little to nucleation. The lifetime of most icosahedral-like atoms (ICO) is shorter than 0.7 ps. No obvious relationship was found between structure/density fluctuations and the appearance of ICO atoms

  4. Theoretical study of the structure and magnetism of Fe1-xPdx alloys%Fe1-xPdx合金电子结构和磁性的理论研究

    Institute of Scientific and Technical Information of China (English)

    施一生

    2003-01-01

    Fe1-xPdx合金的磁性强烈地依赖于其结构以及Pd的相对含量.从第一性原理出发,用线性缀加平面波(LAPW)方法,分别计算了x=0.00,0.25,0.50,0.75,1.00的情况下,面心立方(fcc)和体心立方(bcc)结构的Fe1-xPdx合金的电子结构和基态磁性.随x的增大,fcc结构的Fe1-xPdx合金的磁性从铁磁性或者反铁磁性变为亚铁磁性,再从亚铁磁性变为铁磁性和顺磁性;bcc结构的Fe1-xPdx合金从铁磁性减弱到顺磁性,预言了fcc结构的Fe1-xPdx合金可能存在亚铁磁相.并较好地解释了有关Fe1-xPdx合金的结构和磁性关联的实验结果.

  5. Microstructure, thermodynamics and compressive properties of AlCoCrCuMn-x (x=Fe, Ti) high-entropy alloys

    International Nuclear Information System (INIS)

    Two equiatomic high-entropy alloys (HEAs), AlCoCrCuMnFe and AlCoCrCuMnTi, were produced by vacuum arc melting. Their microstructure, thermodynamics and mechanical properties were investigated in as-cast condition. The AlCoCrCuMnFe alloy is comprised of a face centered cubic (FCC) phase and two body centered cubic (BCC) phases, while the AlCoCrCuMnTi alloy consists of the intermetallics-base solid solution (AlCu2Mn-like phase) besides a FCC phase and two BCC phases. Through analyzing the thermodynamics of equiatomic multicomponent alloys, two parameters, kn and φ, were proposed. The parameter kn is a function of n (n – the number of the components in an alloy system), while φ is defined as a parameter of Tsum over |Hsum| (Tsum – the sum of every elemental melting point in an alloy system, |Hsum| – the sum of mixing enthalpies of different pairs of alloying elements). φ≥1.1/kn is equivalent to Ω≥1.1 proposed by Yang to predict high entropy stabilized solid solution in equiatomic multicomponent alloys and more convenient to calculate. Compressive properties of the two HEAs together with their hardness have been investigated. Comparing to AlCoCrCuMnFe alloy, AlCoCrCuMnTi alloy has higher Vickers hardness, yield strength and compressive strength, but lower ultimate strain

  6. A defect density-based constitutive crystal plasticity framework for modeling the plastic deformation of Fe-Cr-Al cladding alloys subsequent to irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Patra, Anirban [Los Alamos National Laboratory; Wen, Wei [Los Alamos National Laboratory; Martinez Saez, Enrique [Los Alamos National Laboratory; Tome, Carlos [Los Alamos National Laboratory

    2016-02-05

    It is essential to understand the deformation behavior of these Fe-Cr-Al alloys, in order to be able to develop models for predicting their mechanical response under varied loading conditions. Interaction of dislocations with the radiation-induced defects governs the crystallographic deformation mechanisms. A crystal plasticity framework is employed to model these mechanisms in Fe-Cr-Al alloys. This work builds on a previously developed defect density-based crystal plasticity model for bcc metals and alloys, with necessary modifications made to account for the defect substructure observed in Fe-Cr-Al alloys. The model is implemented in a Visco-Plastic Self Consistent (VPSC) framework, to predict the mechanical behavior under quasi-static loading.

  7. Nanocrystalline Fe-Fe2O3 particle-deposited N-doped graphene as an activity-modulated Pt-free electrocatalyst for oxygen reduction reaction

    Science.gov (United States)

    Dhavale, Vishal M.; Singh, Santosh K.; Nadeema, Ayasha; Gaikwad, Sachin S.; Kurungot, Sreekumar

    2015-11-01

    The size-controlled growth of nanocrystalline Fe-Fe2O3 particles (2-3 nm) and their concomitant dispersion on N-doped graphene (Fe-Fe2O3/NGr) could be attained when the mutually assisted redox reaction between NGr and Fe3+ ions could be controlled within the aqueous droplets of a water-in-oil emulsion. The synergistic interaction existing between Fe-Fe2O3 and NGr helped the system to narrow down the overpotential for the oxygen reduction reaction (ORR) by bringing a significant positive shift to the reduction onset potential, which is just 15 mV higher than its Pt-counterpart. In addition, the half-wave potential (E1/2) of Fe-Fe2O3/NGr is found to be improved by a considerable amount of 135 mV in comparison to the system formed by dispersing Fe-Fe2O3 nanoparticles on reduced graphene oxide (Fe-Fe2O3/RGO), which indicates the presence of a higher number of active sites in Fe-Fe2O3/NGr. Despite this, the ORR kinetics of Fe-Fe2O3/NGr are found to be shifted significantly to the preferred 4-electron-transfer pathway compared to NGr and Fe-Fe2O3/RGO. Consequently, the H2O2% was found to be reduced by 78.3% for Fe-Fe2O3/NGr (13.0%) in comparison to Fe-Fe2O3/RGO (51.2%) and NGr (41.0%) at -0.30 V (vs. Hg/HgO). This difference in the yield of H2O2 formed between the systems along with the improvements observed in terms of the oxygen reduction onset and E1/2 in the case of Fe-Fe2O3/NGr reveals the activity modulation achieved for the latter is due to the coexistence of factors such as the presence of the mixed valancies of iron nanoparticles, small size and homogeneous distribution of Fe-Fe2O3 nanoparticles and the electronic modifications induced by the doped nitrogen in NGr. A controlled interplay of these factors looks like worked favorably in the case of Fe-Fe2O3/NGr. As a realistic system level validation, Fe-Fe2O3/NGr was employed as the cathode electrode of a single cell in a solid alkaline electrolyte membrane fuel cell (AEMFC). The system could display an open

  8. 2004■2005 Prices Comparison of Neodymia

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    Global NdFeB magnetic materials industry grows at over20% every year, strongly stimulating the production ofneodymia and Nd metal. In 2005, NdFeB in global market is3,000 - 4,000 tons short of supply. Prices comparison ofneodymia at the same period of this year and last year isshown in Table 1.Table 1 2004 2005 Prices Comparison of Neodymia2004■2005 Prices Comparison of Neodymia

  9. The Structure and Magnetic Properties Metal-carbon Nanocomposites FeCo / C on Based of Polyacrylonitrile

    Directory of Open Access Journals (Sweden)

    L.V. Kozhitov

    2014-07-01

    Full Text Available For the first time in the conditions of the IR pyrolysis precursor based on polyacrylonitrile, cobalt acetate and acetylacetonate iron (ratio of metals in precursors Fe : Co = 3 : 1 metal-carbon nanocomposites have been obtained, which are carbon matrix with graphite-like structure, containing buried her nanoparticles of intermetallids of FeCo. It is shown that the phase formation FeCo occurs in the temperature range of obtaining 500-600 degrees centigrade, at T ≤ 500 degrees centigrade are only two distinct phases metals: HCC-With and BCC Fe. In the structure of nanocomposites obtained at T ≥ 600 degrees centigrade, at the same time there are nanoparticles of intermetallides and FeCo little content phase fсс-Co or solid solution of cobalt. It is determined that the composition of a metal component nanocomposite satisfies the ratio of Fe, Co, originally specified.

  10. Time-resolved synchrotron x-ray diffraction studies of the crystallization of amorphous Co(80-x)FexB₂₀

    Energy Technology Data Exchange (ETDEWEB)

    Simmons, L. M., E-mail: l.simmons@mmu.ac.uk [Division of Electrical and Electronic Engineering, School of Engineering, Manchester Metropolitan University, Manchester M1 5GD (United Kingdom); Greig, D. [School of Physics and Astronomy, University of Leeds, Leeds LS2 9JT (United Kingdom); Lucas, C. A. [Oliver Lodge Laboratory, Department of Physics, University of Liverpool, Liverpool L69 7ZE (United Kingdom); Kilcoyne, S. H. [School of Applied Sciences, University of Huddersfield, Huddersfield HD1 3DH (United Kingdom)

    2014-09-28

    This paper addresses the time-dependent crystallization process occurring in “bulk” amorphous Co(80-x)FexB₂₀ (x = 20, 40) metallic ribbons by means of synchrotron x-ray diffraction (SXRD) and transmission electron microscopy. Metallic ribbons, produced via melt-spinning technique, were annealed in-situ, with SXRD patterns collected every 60 s. SXRD reveals that Co₄₀Fe₄₀B₂₀ alloys crystallize from an amorphous structure to a primary bcc α-(Co,Fe) phase, whereas Co₆₀Fe₂₀B₂₀ initially crystallizes into the same bcc α-(Co,Fe) but exhibits cooperative growth of both stable and metastable boride phases later into the hold. Johnson-Mehl-Avrami-Kolmogorov statistics was used on post annealed samples to determine the mechanisms of growth and the activation energy (Ea) of the α-(Co,Fe) phase. Results indicate that the growth mechanisms are similar for both alloy compositions for all annealing temperatures, with the Avrami exponent of n = 1.51(1) and 2.02(6) for x = 20 and 40, respectively, suggesting one-dimensional growth, with a decreasing nucleation rate. Activation energy for α-(Co,Fe) was determined to be 2.7(1) eV and 2.4(3) eV in x = 20 and 40, respectively, suggesting that those alloys with a lower Co content have a stronger resistance to crystallization. Based on these results, fabrication of CoFeB magnetic tunnel junctions via depositing amorphous layers and subsequently annealing to induce lattice matching presents itself as a viable and efficient method, for increasing the giant magnetoresistance in magnetic tunnel junctions.

  11. Microstructure and magnetic properties of nanostructured (Fe0.8Al0.2)100–xSix alloy produced by mechanical alloying

    International Nuclear Information System (INIS)

    We report on how the microstructure and the silicon content of nanocrystalline ternary (Fe0.8Al0.2)100–xSix powders (x=0, 5, 10, 15 and 20 at%) elaborated by high energy ball milling affect the magnetic properties of these alloys. The formation of a single-phase alloy with body centred cubic (bcc) crystal structure is completed after 72 h of milling time for all the compositions. This bcc phase is in fact a disordered Fe(Al,Si) solid solution with a lattice parameter that reduces its value almost linearly as the Si content is increased, from about 2.9 Å in the binary Fe80Al20 alloy to 2.85 Å in the powder with x=20. The average nanocrystalline grain size also decreases linearly down to 10 nm for x=20, being roughly half of the value for the binary alloy, while the microstrain is somewhat enlarged. Mössbauer spectra show a sextet thus suggesting that the disordered Fe(Al,Si) solid solution is ferromagnetic at room temperature. However, the average hyperfine field diminishes from 27 T (x=0) to 16 T (x=20), and a paramagnetic doublet is observed for the powders with higher Si content. These results together with the evolution of both the saturation magnetization and the coercive field are discussed in terms of intrinsic and extrinsic properties. - Highlights: • Single-phase nanocrystalline (Fe0.8Al0.2)100–xSix (x=0, 5, 10, 15 and 20 at%) powders were successfully fabricated by mechanical alloying for a milling time of 72 h. • The insertion of Si atoms leads to a unit-cell contraction and a decrease in the average crystallite size. • The hyperfine and magnetic properties of (Fe0.8Al0.2)100–xSix were influenced by the Si content

  12. Influence of carbon content on cold rolling and recrystallization texture in polycrystalline 3% Si-Fe

    Science.gov (United States)

    Takenaka, M.; Shingaki, Y.; Imamura, T.; Hayakawa, Y.

    2015-04-01

    The influence of carbon content on cold rolling and recrystallization texture in polycrystalline 3%Si-Fe under the relatively high rolling reduction condition has been investigated. The main component of recrystallization texture was {554} orientation in ultra low carbon (ULC) 3%Si-Fe and {411} orientation in low carbon (LC) 3%Si-Fe. The origin of {411} recrystallization texture development in LC 3%Si-Fe is discussed in terms of the rotation of deformation twin from {100} to {411} orientation with the generation of the slip bands inside the neighboring matrix grain {111}. The rotation axis of this crystal rotation was estimated axis. Assuming the single slip system activation in BCC metal, crystal rotation around axis indicates an activation of {110} slip system. In terms of Schmid factor, {112} slip system must be activated in {100} matrix. This is not in agreement with the estimation of {110} slip system activation. Detailed observation on the cold rolled sample revealed that common slip plane passed through the deformation twin and surrounding deformed matrix grains. It is considered that slip plane matching (SPM) with neighboring grains activates the lower Schmid factor slip system in deformation twin. These results suggest that not only Schmid factor but also SPM with neighboring grains should be considered to decide the active slip systems in polycrystalline metals.

  13. Models of the iron-only hydrogenase: a comparison of chelate and bridge isomers of Fe2(CO)4{Ph2PN(R)PPh2}(μ-pdt) as proton-reduction catalysts.

    Science.gov (United States)

    Ghosh, Shishir; Hogarth, Graeme; Hollingsworth, Nathan; Holt, Katherine B; Richards, Idris; Richmond, Michael G; Sanchez, Ben E; Unwin, David

    2013-05-21

    Reactions of Fe2(CO)6(μ-pdt) (pdt = SCH2CH2CH2S) with aminodiphosphines Ph2PN(R)PPh2 (R = allyl, (i)Pr, (i)Bu, p-tolyl, H) have been carried out under different conditions. At room temperature in MeCN with added Me3NO·2H2O, dibasal chelate complexes Fe2(CO)4{κ(2)-Ph2PN(R)PPh2}(μ-pdt) are formed, while in refluxing toluene bridge isomers Fe2(CO)4{μ-Ph2PN(R)PPh2}(μ-pdt) are the major products. Separate studies have shown that chelate complexes convert to the bridge isomers at higher temperatures. Two pairs of bridge and chelate isomers (R = allyl, (i)Pr) have been crystallographically characterised together with Fe2(CO)4{μ-Ph2PN(H)PPh2}(μ-pdt). Chelate complexes adopt the dibasal diphosphine arrangement in the solid state and exhibit very small P-Fe-P bite-angles, while the bridge complexes adopt the expected cisoid dibasal geometry. Density functional calculations have been carried out on the chelate and bridge isomers of the model compound Fe2(CO)4{Ph2PN(Me)PPh2}(μ-pdt) and reveal that the bridge isomer is thermodynamically favourable relative to the chelate isomers that are isoenergetic. The HOMO in each of the three isomers exhibits significant metal-metal bonding character, supporting a site-specific protonation of the iron-iron bond upon treatment with acid. Addition of HBF4·Et2O to the Fe2(CO)4{κ(2)-Ph2PN(allyl)PPh2}(μ-pdt) results in the clean formation of the corresponding dibasal hydride complex [Fe2(CO)4{κ(2)-Ph2PN(allyl)PPh2}(μ-H)(μ-pdt)][BF4], with spectroscopic measurements revealing the intermediate formation of a basal-apical isomer. A crystallographic study reveals that there are only very small metric changes upon protonation. In contrast, the bridge isomers react more slowly to form unstable species that cannot be isolated. Electrochemical and electrocatalysis studies have been carried out on the isomers of Fe2(CO)4{Ph2PN(allyl)PPh2}(μ-pdt). Electron accession is predicted to occur at an orbital that is anti-bonding with respect to

  14. Comparison in the electronic structure of YBa{sub 2}Fe{sub 3}O{sub 8} insulator with YBa{sub 2}Cu{sub 3}O{sub 7} and SmFeAsO{sub 0.8}F{sub 0.2} superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Y.; Guan, X.Y. [Key Laboratory of Magnetic Suspension Technology and Maglev Vehicle, Ministry of Education, Superconductivity R and D Center, Southwest Jiaotong University, Chengdu 610031 (China); Cheng, C.H. [School of Materials Science and Engineering, University of New South Wales, Sydney, 2052 NSW (Australia); Pan, M. [Key Laboratory of Magnetic Suspension Technology and Maglev Vehicle, Ministry of Education, Superconductivity R and D Center, Southwest Jiaotong University, Chengdu 610031 (China); Zhang, H. [Department of Physics, Peking University, Beijing 100871 (China); Zhao, Y., E-mail: yzhao@home.swjtu.edu.cn [Key Laboratory of Magnetic Suspension Technology and Maglev Vehicle, Ministry of Education, Superconductivity R and D Center, Southwest Jiaotong University, Chengdu 610031 (China); School of Materials Science and Engineering, University of New South Wales, Sydney, 2052 NSW (Australia)

    2013-10-15

    Highlights: • The electronic structure of YBa{sub 2}Fe{sub 3}O{sub 8}, YBa{sub 2}Cu{sub 3}O{sub 7} and SmFeAsO{sub 0.8}F{sub 0.2} were investigated by XPS. • The core-level and valence-band structures of these systems are different. • The density of states at Fermi level is related to the superconductivity. -- Abstract: The electronic structure and chemical states of relevant elements of YBa{sub 2}Fe{sub 3}O{sub 8} are investigated using X-ray photoemission spectroscopy (XPS), compared with those of YBa{sub 2}Cu{sub 3}O{sub 7} and SmFeAsO{sub 0.8}F{sub 0.2} superconductors. The typical differences and similarities in core-level and valence-band structures of these systems have been detected, strongly suggesting that the superconductivity have the finite density of states around Fermi level. Several features of O1s, Y3d, Ba3d, and Fe2p core lines in XPS spectra are also carefully compared and analyzed.

  15. Thermodynamic assessments of the Fe-Y and Ni-Sc systems

    Directory of Open Access Journals (Sweden)

    Kardellass S.

    2013-07-01

    Full Text Available The present study concerns the optimization of the Fe-Y and Ni-Sc systems by the help of the CALPHAD (CALculation of Phase Diagram method, taking into account the available experimental results about phase equilibria and thermodynamic properties. The excess terms of the Gibbs energy of the solution phases (liquid, b.c.c., f.c.c. and h.c.p. were assessed with the recent exponential temperature dependence of the interaction energies by Kaptay and compared with the linear dependence by Redlich-Kister. Furthermore, the computer program Thermo-Calc allows to obtain estimated data for experimentally undetermined thermodynamic properties and to compare the computed phase diagrams with those already published.

  16. Effect of lattice relaxations on the hyperfine fields of heavy impurities in Fe

    Energy Technology Data Exchange (ETDEWEB)

    Korhonen, T. E-mail: tko@fyslab.hut.fi; Settels, A.; Papanikolaou, N.; Zeller, R.; Dederichs, P.H

    2001-05-01

    We present first-principles calculations of hyperfine fields of heavy impurities in BCC Fe. In particular, the effect of lattice relaxations on the calculated hyperfine fields are studied. The calculations are based on a full-potential Korringa-Kohn-Rostoker Green's function method for defects and employ the local spin-density approximation for the exchange and correlation effects. The non-spherical parts of the potential and the charge density are treated correctly, while the forces are calculated by an ionic version of the Hellmann-Feynman theorem. Lattice statics methods are used to describe the longer ranged relaxations. The calculated hyperfine fields of 5sp and 6sp elements are compared with the available experimental data and it is shown that the inclusion of lattice relaxations in the calculation improves the agreement with experiments.

  17. Deformation and recrystallization texture development in Fe-4%Si subjected to large shear deformation

    Science.gov (United States)

    Kustas, A. B.; Sagapuram, D.; Chandrasekar, S.; Trumble, K. P.

    2015-04-01

    Machining is used as a deformation technique to impose large shear strains (γ ˜ 2) in a commercial Fe-4%Si alloy. The partial and {110} - fiber texture components are generated throughout the as-deformed microstructure, which is expected of BCC metals deformed in simple shear. Using an annealing schedule similar to that in the commercial rolling process, samples retain the deformation texture, consistent with a continuous-type recrystallization mechanism. Fine-grained annealed samples reveal two different partial fiber orientations, one of which becomes the dominate texture, following the high-temperature growth treatment. The mechanisms of texture evolution and implications for texture control in the machining-based process are discussed.

  18. Microstructural characterisation of high-entropy alloy AlCoCrFeNi fabricated by laser engineered net shaping

    Energy Technology Data Exchange (ETDEWEB)

    Kunce, I., E-mail: ikunce@wat.edu.pl [Department of Advanced Materials and Technology, Military University of Technology, 2 Kaliskiego Str., 01-908 Warsaw (Poland); Polanski, M.; Karczewski, K. [Department of Advanced Materials and Technology, Military University of Technology, 2 Kaliskiego Str., 01-908 Warsaw (Poland); Plocinski, T.; Kurzydlowski, K.J. [Faculty of Materials Science and Engineering, Warsaw University of Technology, 141 Wołoska Str., 02-507 Warsaw (Poland)

    2015-11-05

    Laser engineered net shaping (LENS) was used to produce thin-walled samples of the high-entropy alloy AlCoCrFeNi from a prealloyed powder. To determine the effect of the cooling rate during solidification on the microstructure of the alloy, different laser scanning rates were used. A microstructural study of the surfaces of the sample walls was performed using X-ray diffraction analysis and optical and scanning/transmission electron microscopy. The crystal structure of the alloy was determined to be a body-centred cubic (bcc)-derivative B2-ordered type. The microstructure of the alloy produced by LENS was dendritic. Further, it was found that with an increase in the laser scanning rate from 2.5 to 40 mm s{sup −1}, the average grain size decreased from 108.3 ± 32.4 μm to 30.6 ± 9.2 μm. The maximum cooling rate achieved during the laser cladding of the alloy was 44 × 10{sup 3} K s{sup −1}. The electron microscopy study of the alloy showed the presence of precipitates. The morphology of the disordered bcc (Fe, Cr)-rich precipitates in the ordered B2 (Al, Ni)-rich matrix changed in the dendritic and interdendritic regions from fine and spherical (with a diameter of less 100 nm) to spinodal (with the thickness being less than 100 nm). The LENS- produced AlCoCrFeNi alloy exhibited an average microhardness of approximately 543 HV0.5; this was approximately 13% higher than the hardness in the as-cast state and can be attributed to the grain refinemet in the LENS- produced alloy. Moreover, it was found that increasing the cooling rate during laser cladding increasess the microhardness of the alloy. - Highlights: • Laser-engineered net shaping is used to produce samples of AlCoCrFeNi alloy. • The alloy has a body-centred cubic (bcc)-derivative B2-ordered crystal structure. • Electron microscopy images of the alloy show the presence of precipitates. • The microhardness of the laser-clad alloy is higher than that of the as-cast alloy. • The cooling rate

  19. Electrochemical deposition and microstructural characterization of AlCrFeMnNi and AlCrCuFeMnNi high entropy alloy thin films

    Science.gov (United States)

    Soare, V.; Burada, M.; Constantin, I.; Mitrică, D.; Bădiliţă, V.; Caragea, A.; Târcolea, M.

    2015-12-01

    Al-Cr-Fe-Mn-Ni and Al-Cr-Cu-Fe-Mn-Ni high entropy alloy thin films were prepared by potentiostatic electrodeposition and the microstructure of the deposits was investigated. The thin films were co-deposited in an electrolyte based on a DMF (N,N-dimethylformamide)-CH3CN (acetonitrile) organic compound. The energy dispersive spectrometry investigation (EDS) indicated that all the five respectively six elements were successfully co-deposited. The scanning electron microscopy (SEM) analysis revealed that the film consists of compact and uniform particles with particle sizes of 500 nm to 4 μm. The X-ray diffractometry (XRD) patterns indicated that the as-deposited thin films were amorphous. Body-centered-cubic (BCC) structures were identified by XRD after the films were annealed at various temperatures under inert Ar atmosphere. The alloys adhesion on the substrate was determined by the scratch-testing method, with higher values obtained for the Al-Cr-Cu-Fe-Mn-Ni alloy.

  20. Simulation of texture evolution during plastic deformation of FCC, BCC and HCP structured crystals with crystal plasticity based finite element method%基于耦合有限元的晶体塑性力学模型的FCC,BCC和HCP晶体织构演化的模拟

    Institute of Scientific and Technical Information of China (English)

    黄诗尧; 张少睿; 李大永; 彭颖红

    2011-01-01

    介绍单晶体模型的2种实现方法,并通过对有限元软件ABAQUS/Explicit的用户材料接口VUMAT做二次开发,实现2种单晶体模型构架和显式有限元方法的耦合.采取实体单元来存储材料信息,每个单元代表一个晶粒,在每个增量步中读取并更新晶粒取向.采用切线系数法来计算每个增量步中不同变形系统的塑性应变增量,通过硬化模型来描述硬化响应.利用编制的2种用户子程序模拟铜(FCC)单向拉伸过程、IF铁(BCC)冷轧过程和AZ31镁合金(HCP)单向压缩过程中的织构演化,模拟结果和试验结果吻合较好.%Two alternative formulations of single crystal plasticity model were introduced respectively and two schemes were implemented in the explicit FE code with software ABAQUS/Explicit by writing the user subroutine VUMAT.Meshes containing material data were created with solid elements.Each element represented an individual grain,and the grain orientations were explicitly stored and updated at each increment.Tangential modulus method was employed to calculate the plastic shear strain increment of deformation systems in combination with a hardening law to describe the hardening responses.Both two developed subroutines were applied to simulate the texture evolution during the uniaxial tension of copper (FCC),cold rolling of IF steel (BCC) and uniaxial compression of AZ31 magnesium alloy (HCP).The predicted texture distributions are in qualitative agreement with the experimental results.

  1. Melting, Processing, and Properties of Disordered Fe-Al and Fe-Al-C Based Alloys

    Science.gov (United States)

    Satya Prasad, V. V.; Khaple, Shivkumar; Baligidad, R. G.

    2014-09-01

    This article presents a part of the research work conducted in our laboratory to develop lightweight steels based on Fe-Al alloys containing 7 wt.% and 9 wt.% aluminum for construction of advanced lightweight ground transportation systems, such as automotive vehicles and heavy-haul truck, and for civil engineering construction, such as bridges, tunnels, and buildings. The melting and casting of sound, porosity-free ingots of Fe-Al-based alloys was accomplished by a newly developed cost-effective technique. The technique consists of using a special flux cover and proprietary charging schedule during air induction melting. These alloys were also produced using a vacuum induction melting (VIM) process for comparison purposes. The effect of aluminum (7 wt.% and 9 wt.%) on melting, processing, and properties of disordered solid solution Fe-Al alloys has been studied in detail. Fe-7 wt.% Al alloy could be produced using air induction melting with a flux cover with the properties comparable to the alloy produced through the VIM route. This material could be further processed through hot and cold working to produce sheets and thin foils. The cold-rolled and annealed sheet exhibited excellent room-temperature ductility. The role of carbon in Fe-7 wt.% Al alloys has also been examined. The results indicate that Fe-Al and Fe-Al-C alloys containing about 7 wt.% Al are potential lightweight steels.

  2. A comparison of Cu, Pb, As, Cd, Zn, Fe, Ni and Mn determined by acid extraction/ICP-OES and ex situ field portable X-ray fluorescence analyses

    International Nuclear Information System (INIS)

    Total concentrations of Cu, Pb, As, Cd, Zn, Fe, Ni and Mn were determined for 81 soil samples using two types of field portable X-ray fluorescence (FPXRF) system; dual isotope and X-ray tube. FPXRF metal concentrations were statistically compared with analytical results from aqua regia extractions followed by Inductively Coupled Plasma-Optical Emission Spectrometry (ICP-OES) analysis. The ability of each FPXRF instrument to produce analytical results comparable to the reference method was assessed by linear regression. A high degree of linearity was found for Fe and Pb with the X-ray tube instrument and for Fe, Cu, Pb, Zn, Cd and Mn with the dual source instrument. FPXRF analyser performance improved with increased analysis time for Cu, Mn and Pb, whilst Fe, Zn, Cd, Ni and As showed no significant improvement. Particle size did not influence FPXRF analyser performance. Both the dual isotope and the X-ray tube FPXRF instruments are effective tools for rapid, quantitative assessment of soil metal contamination and for monitoring the efficacy of remediation strategies. - Portable X-ray fluorescence instruments can provide an accurate, rapid and cost-effective means of assessing soil contamination and for monitoring the efficacy of remediation strategies

  3. Properties of Fe{sub 8−N}Co{sub N} nanoribbons and nanowires: A DFT approach

    Energy Technology Data Exchange (ETDEWEB)

    Muñoz, Francisco [Max Planck Institute of Microstructure Physics, Weinberg 2, 06120 Halle (Germany); Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago 7800024 (Chile); Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago 9170124 (Chile); Altbir, D. [Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago 9170124 (Chile); Departamento de Física, Universidad de Santiago (Chile); Kiwi, Miguel, E-mail: m.kiwi.t@gmail.com [Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago 7800024 (Chile); Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago 9170124 (Chile); Morán-López, J.L. [Departamento de Física, Laboratorio Interdisciplinario, Facultad de Ciencias, Universidad Nacional Autónoma de México, México, D.F. (Mexico)

    2013-08-15

    The structural configurations and magnetic properties of zig-zag nanoribbons and nanowires of Fe{sub 8−N}Co{sub N}, for 0≤N≤8, are calculated within the density functional theory. Both, for the zig-zag nanoribbons and the nanowires, there is a tendency towards forming Fe–Co bonds, while segregation of the Fe and Co is energetically unfavorable. For the nanowire structures a transition from bcc Fe to hcp Co spatial arrangements is observed when N is increased from 4 to 6, in spite of the small size of the systems under investigation. The energy minimization was performed taking into consideration the electronic and magnetic structures, since for each crystalline structure, chemical composition, and short range order, particular magnetic properties of these systems do correspond. The magnetocrystalline anisotropy energy is calculated, and it is found that the easy axis changes from a transverse direction in Fe-rich systems, to the axial direction as the Co concentration increases. It is also found that although there are important variations of the local magnetic moment of the components, and their particular location in the system, the average magnetic moment is an almost linear function of N. - Highlights: ► Properties of Fe{sub 8−N}Co{sub N} nanoribbons and nanowires are calculated ab initio. ► Structural and magnetic properties of nanoribbons and nanowires are calculated. ► Shape and crystalline anisotropies of nanoribbons and nanowires are contrasted.

  4. Mössbauer and X-ray diffraction studies of nanostructured Fe70Al30 powders elaborated by mechanical alloying

    International Nuclear Information System (INIS)

    Highlights: ► Nanocrystalline Fe70Al30 powders were successfully elaborated by mechanical alloying. ► The Mössbauer spectra show that from 4 h of milling, a disordered ferromagnetic. ► Fe70Al30 starts to form and dominates after 36 h. - Abstract: We have studied the effect of milling time on the structural and hyperfine properties of Fe70Al30 compound elaborated by mechanical alloying. The elaboration was performed with a vario-planetary ball mill P4 at different milling times. The milled powders were characterized by X-ray diffraction (XRD) and Mössbauer spectroscopy. From XRD diffraction spectra, we show that the bcc Fe(Al) solid solution was completely formed after 27 h of milling time. When the milling time increases, the lattice parameter increases, whereas the grain size decreases and the mean level of microstrains increases. The analysis of Mössbauer spectra shows that from 4 h of milling, a disordered ferromagnetic Fe70Al30 starts to form and dominates after 36 h.

  5. Optimization of the microstructure and properties of Co-substituted Fe-Si-B-Nb-Cu nanocrystalline soft magnetic alloys

    Science.gov (United States)

    Ohnuma, M.; Ping, D. H.; Abe, T.; Onodera, H.; Hono, K.; Yoshizawa, Y.

    2003-06-01

    The effect of Co replacement for Fe on the microstructure and soft magnetic properties of Fe78.8-xCoxNb2.6Si9B9Cu0.6 (x=5-60) nanocrystalline alloys has been studied for improving the soft magnetic properties of Fe-Si-B-Nb-Cu type alloys at a high frequency range. The magnetic anisotropy constant increases with x, but the coercivity increases when x exceeds 20, indicating that magnetic softness is degraded by replacing Fe with Co. Three-dimensional atom-probe observations have revealed that the number density of Cu-enriched clusters decreases with x, thereby decreasing the number density of the heterogeneous nucleation sites for bcc-Fe primary crystals. In addition, differential scanning calorimetry measurements show that the Cu clustering temperature shifts to a higher temperature with increasing x, suggesting that the kinetics for the Cu clustering decreases as Co content. These experimental results are discussed from the thermodynamical point of view, and the optimized Cu composition to achieve a low coercivity with 40 at % Co has been found. 2003 American Institute of Physics.

  6. Electronic Properties of LiFePO4 and Li doped LiFePO4

    International Nuclear Information System (INIS)

    The potential use of different iron phosphates as cathode materials in lithium-ion batteries has recently been investigated.1 One of the promising candidates is LiFePO4. This compound has several advantages in comparison to the state-of-the-art cathode material in commercial rechargeable lithium batteries. Firstly, it has a high theoretical capacity (170 mAh/g). Secondly, it occurs as mineral triphylite in nature and is inexpensive, thermally stable, non-toxic and non-hygroscopic. However, its low electronic conductivity (∼10-9 S/cm) results in low power capability. There has been intense worldwide research activity to find methods to increase the electronic conductivity of LiFePO4, including supervalent ion doping,2 introducing non-carbonaceous network conduction3 and carbon coating, and the optimization of the carbon coating on LiFePO4 particle surfaces.4 Recently, the Li doped LiFePO4 (Li1+xFe1-xPO4) synthesized at ARL has yield electronic conductivity increase up to 106.5 We studied electronic structure of LiFePO4 and Li doped LiFePO4 by synchrotron based soft X-ray emission (XES) and X-ray absorption (XAS) spectroscopies. XAS probes the unoccupied partial density of states, while XES the occupied partial density of states. By combining XAS and XES measurements, we obtained information on band gap and orbital character of both LiFePO4 and Li doped LiFePO4. The occupied and unoccupied oxygen partial density of states (DOS) of LiFePO4 and 5 percent Li doped LiFePO4 are presented in Fig. 1. Our experimental results clearly indicate that LiFePO4 has wideband gap (∼ 4 eV). This value is much larger than what is predicted by DFT calculation. For 5 percent Li doped LiFePO4, a new doping state was created closer to the Fermi level, imparting p-type conductivity, consistent with thermopower measurement. Such observation substantiates the suggestion that high electronic conductivity in Li1.05Fe0.95 PO4 is due to available number of charge carriers in the material

  7. Ion irradiation induced structural modifications of Fe{sub 81}Mo{sub 8}Cu{sub 1}B{sub 10} NANOPERM-type alloy

    Energy Technology Data Exchange (ETDEWEB)

    Miglierini, Marcel [Institute of Nuclear and Physical Engineering, Faculty of Electrical Engineering and Information Technology, Slovak University of Technology, Bratislava (Slovakia); Department of Nuclear Reactors, Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University, Prague (Czech Republic); Hasiak, Mariusz [Department of Mechanics and Materials Science, Wroclaw University of Technology (Poland)

    2016-05-15

    Structural modifications and their impact upon magnetic properties are studied in amorphous NANOPERM-type {sup 57}Fe{sub 81}Mo{sub 10}Cu{sub 1}B{sub 10} metallic glass exposed to irradiation with 130 keV N{sup +} ions to the total fluencies of up to 2.5 x 10{sup 17} ions/cm{sup 2}. Using surface sensitive technique of Moessbauer spectrometry, traces of crystalline phases are found already in the as-quenched state after the sample production. On the air side of the ribbons, bcc-Fe dominates whereas on the opposite wheel side, also a presence of Fe{sub 3}O{sub 4} is unveiled. The amount of surface crystallization is higher on the wheel side of the ribbons. After ion irradiation, mostly the air side is affected because it was facing the incident ions. Gradual formation of iron nitrides is observed with increasing ion fluence. Though the radiation damage exhibits itself only at this side of the ribbons, its influence upon bulk magnetic properties is clearly identified by the help of magnetic measurements. Hysteresis loops exhibit changes in their shape as well as coercive field. Along with the formation of magnetic crystalline phases (bcc-Fe and nitrides), they are caused by structural rearrangement which takes place also inside the amorphous residual phase. Structural modifications are confirmed via evolution of hyperfine magnetic fields with ion fluence. Structural modification of the {sup 57}Fe{sub 81}Mo{sub 10}Cu{sub 1}B{sub 10} alloy caused by ion irradiation as demonstrated by microstructural (Moessbauer spectrometry (a,b)) and macroscopic (hysteresis loops (c,d)) measurements. As-quenched (a,c) and 2.5 x 10{sup 17} N{sup +}/cm{sup 2} irradiated (b,d) alloys are compared. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  8. Ni0.6Zn0.4Fe2O4铁氧体纳米晶与微米晶300MHz~2GHz的磁导率比较%Comparison of permeability between Ni0.6Zn0.4Fe2O4 nanocrystalline and microcrystalline in 300 MHz-2 GHz frequency range

    Institute of Scientific and Technical Information of China (English)

    李家明; 伍俊夫; 汪忠柱

    2013-01-01

      用水热法制备了平均晶粒尺寸为40 nm 的Ni0.6Zn0.4Fe2O4铁氧体八面体颗粒,同时采用溶胶-凝胶高温烧结法合成 Ni0.6Zn0.4Fe2O4微米晶颗粒。用矢量网络分析仪测试了铁氧体/石蜡混合材料在300MHz~2GHz频段的复磁导率和复介电常数。实验结果表明Ni0.6Zn0.4Fe2O4铁氧体纳米晶粒样品与微米晶样品相比具有更高的磁导率(实部 rµ′在3.3~1.65之间,磁导率虚部 rµ′在1.1左右)、更大的磁损耗以及更优异的微波吸收特性。%Ni0.6Zn0.4Fe2O4 ferrite octahedral nanoparticles with mean crystallite size of about 40 nm were synthesized via hydrothermal route, and the Ni0.6Zn0.4Fe2O4 microcrystalline particles were also synthesized by sol-gel high temperature sintering method. In 300MHz-2GHz frequency range, the complex permeability and permittivity for Ni0.6Zn0.4Fe2O4/wax composites were measured by vector network analyzer. The results showed that Ni0.6Zn0.4Fe2O4 nanoparticle sample presents higher microwave permeability, magnetic loss tangent and more excellent microwave absorption property than microcrystalline sample.

  9. Regenerated Fe is tasty!

    Science.gov (United States)

    Nuester, J.; Twining, B. S.

    2012-12-01

    Bioavailability of nutrients is an essential factor controlling primary productivity in the ocean. In addition to macronutrients such as nitrogen and phosphorous, availability of the trace element iron unequivocally affects growth rates and community structure of phytoplankton and thereby primary productivity in many ocean regions. External sources of iron such as Aeolian dust, upwelling of Fe-rich waters, and hydrothermal are reduced in high-nutrient low-chlorophyll regions, and most Fe used by phytoplankton has been regenerated by zooplankton. While zooplankton regeneration of Fe was first shown two decades ago, major factors controlling this process such as chemical composition of prey and grazer taxonomy are not well constrained. As pH varies significantly in digestive systems between protozoa and mesozooplankton, we hypothesize that the extent and the bioavailability of regenerated Fe is a function of the digestive physiology. Furthermore, major element components such as silica for diatoms and calcium carbonate for cocolithophores may be able to buffer the pH of digestive systems of different grazer taxa. Such effects may further influence the magnitude and bioavailability of regenerated Fe. In order to constrain the effect of grazer taxonomy and chemical composition of prey on Fe bioavailability, 55Fe-labeled phytoplankton were fed to different grazers and unlabeled phytoplankton were subsequently inoculated to the filtrate of the grazing experiment in the regrowth phase of the experiment, and the uptake of 55Fe into the phytoplankton biomass was monitored over time. A parallel uptake experiment using inorganic 55Fe was used to compare the bioavailability of regenerated and inorganic Fe to the same phytoplankton species. Furthermore, some samples of the inorganic and the regenerated uptake experiments were treated with an oxalate rinse to remove any adsorbed Fe. This allowed us to estimate the adsorption of 55Fe from either source to the cell walls of

  10. Comparison of the FE/FE and FV/FE treatment of fluid-structure interaction

    OpenAIRE

    R. El Maani; B. Radi

    2015-01-01

    International Journal of Engineering Research and Applications (IJERA) is an open access online peer reviewed international journal that publishes research and review articles in the fields of Computer Science, Neural Networks, Electrical Engineering, Software Engineering, Information Technology, Mechanical Engineering, Chemical Engineering, Plastic Engineering, Food Technology, Textile Engineering, Nano Technology & science, Power Electronics, Electronics & Communication Engineering, Computa...

  11. 4-nitrocatechol as a probe of a Mn(II)-dependent extradiol-cleaving catechol dioxygenase (MndD): comparison with relevant Fe(II) and Mn(II) model complexes.

    Science.gov (United States)

    Reynolds, Mark F; Costas, Miquel; Ito, Masami; Jo, Du-Hwan; Tipton, A Alex; Whiting, Adam K; Que, Lawrence

    2003-02-01

    Mn(II)-dependent 3,4-dihydroxyphenylacetate 2,3-dioxygenase (MndD) is an extradiol-cleaving catechol dioxygenase from Arthrobacter globiformis that has 82% sequence identity to and cleaves the same substrate (3,4-dihydroxyphenylacetic acid) as Fe(II)-dependent 3,4-dihydroxyphenylacetate 2,3-dioxygenase (HPCD) from Brevibacterium fuscum. We have observed that MndD binds the chromophoric 4-nitrocatechol (4-NCH(2)) substrate as a dianion and cleaves it extremely slowly, in contrast to the Fe(II)-dependent enzymes which bind 4-NCH(2) mostly as a monoanion and cleave 4-NCH(2) 4-5 orders of magnitude faster. These results suggest that the monoanionic binding state of 4-NC is essential for extradiol cleavage. In order to address the differences in 4-NCH(2) binding to these enzymes, we synthesized and characterized the first mononuclear monoanionic and dianionic Mn(II)-(4-NC) model complexes as well as their Fe(II)-(4-NC) analogs. The structures of [(6-Me(2)-bpmcn)Fe(II)(4-NCH)](+), [(6-Me(3)-TPA)Mn(II)(DBCH)](+), and [(6-Me(2)-bpmcn)Mn(II)(4-NCH)](+) reveal that the monoanionic catecholate is bound in an asymmetric fashion (Delta r(metal-O(catecholate))=0.25-0.35 A), as found in the crystal structures of the E(.)S complexes of extradiol-cleaving catechol dioxygenases. Acid-base titrations of [(L)M(II)(4-NCH)](+) complexes in aprotic solvents show that the p K(a) of the second catecholate proton of 4-NCH bound to the metal center is half a p K(a) unit higher for the Mn(II) complexes than for the Fe(II) complexes. These results are in line with the Lewis acidities of the two divalent metal ions but are the opposite of the trend observed for 4-NCH(2) binding to the Mn(II)- and Fe(II)-catechol dioxygenases. These results suggest that the MndD active site decreases the second p K(a) of the bound 4-NCH(2) relative to the HPCD active site.

  12. Microstrucural characterization of gas atomized Fe{sub 73.5}Si{sub 13.5}B{sub 9}Nb{sub 3}Cu{sub 1} and Fe{sub 97}Si{sub 3} alloys

    Energy Technology Data Exchange (ETDEWEB)

    Garcia-Escorial, A., E-mail: age@cenim.csic.es [CENIM-CSIC, Avda. Gregorio del Amo, 8, 28040 Madrid (Spain); Lieblich, M. [CENIM-CSIC, Avda. Gregorio del Amo, 8, 28040 Madrid (Spain); Lopez, M.; Marin, P. [Instituto de Magnetismo Aplicado, P.O. Box 155, 28230 Madrid (Spain)

    2011-06-15

    Research highlights: > Two FeSi-base alloys as precursors for small dimension soft magnets. > Small particles rapidly solidified by gas atomisation. > Increase effective magnetic anisotropy constant by alloying segregation. > Magnetic hardenning due to volume decrease. - Abstract: Powder particles of Fe{sub 73.5}Si{sub 13.5}B{sub 9}Nb{sub 3}Cu{sub 1} and Fe{sub 97}Si{sub 3} soft magnetic alloys have been prepared by gas atomization. The gas atomized powder was microstructurally characterized and the dependence of coercivity with the composition and powder particle size investigated. As-atomized powder particles of both compositions were constituted by a bcc {alpha}-Fe (Si) solid solution. The Fe{sub 73.5}Si{sub 13.5}B{sub 9}Nb{sub 3}Cu{sub 1} powder particles presented a grain microstructure with dendrite structure, which dendrite arms were enriched in Nb. The coercivity increased as the particle size decreased, with a minimum coercivity, of 5 Oe, measured in the Fe{sub 97}Si{sub 3} alloy in the range of 50-100 {mu}m powder particle size. The coercive fields were quite higher in the Fe{sub 73.5}Si{sub 13.5}B{sub 9}Nb{sub 3}Cu{sub 1} than in the Fe{sub 97}Si{sub 3} powder, due to the Nb addition, which produced a phase segregation that leads to a noticeable magnetic hardening.

  13. Embedded atom study of dislocation core structure in Fe

    Energy Technology Data Exchange (ETDEWEB)

    Farkas, D.; Rodriguez, P.L. (Virginia Polytechnic Inst. and State Univ., Blacksburg, VA (United States). Dept. of Materials Science and Engineering Centro Atomico Bariloche (Argentina))

    1994-04-01

    The relaxed atomistic structure of dislocation cores in body centered cubic metals was investigated many years ago, using pair potentials. These studies are now classic and have been the basis for understanding mechanical behavior of these materials. They constitute the classic example of the importance of non-elastic core effect for the dislocations responsible for deformation, as described in several reviews written on the subject. Volume-dependent interatomic potentials were introduced in 1984. Despite the importance of the results obtained with pair potentials, no calculation of dislocation cores in pure bcc metals using volume-dependent interatomic potentials has yet been performed. The purpose of the present investigation is to compute the structures of 1/2[111] screw dislocation cores Fe. The objective is to compare these results with the structures obtained with pair potentials. The computation of Peierls stresses with pair potentials usually gives an overestimate of the actual Peierls stress. In the present work, they also use an improved boundary condition technique for the simulation of the dislocation cores can give more accurate Peierls stresses using manageable atomic block sizes. They also use a more recent graphical method for the representation of the core structures to obtain the information on the core structures and their relationship to the various crystallographic planes in the material and to analyze the shape of core in relation with the possible glide planes of the dislocation.

  14. Structural Properties of Alternate Monatomic Layered [Fe/Co]n Epitaxial Films on MgO Substrate

    Science.gov (United States)

    Chu, In Chang; Saki, Yoshinobu; Kawasaki, Shohei; Doi, Masaaki; Sahashi, Masashi

    2008-06-01

    Body-centered-cubic (bcc) Fe50Co50 material is reported to show a high bulk spin scattering coefficient on current perpendicular to plane-giant magneto-resistance (CPP-GMR) system. But the origin of that phenomenon does not make sure yet. We prepared artificially alternate monatomic layered (AML) [Fe/Co] 41 MLs epitaxial films (Ts: 75, 250 °C) by monatomic deposition method and investigated the topology of AML [Fe/Co]n epitaxial films on MgO substrate with different orientation (001), (011) by the scanning tunnel microscopy (STM) and reflection high energy electron diffraction (RHEED), which we could confirm Frank-van der Merwe (FM) growth mode for AML [Fe/Co]n on MgO(001) and Volmer-Weber (VW) growth mode for that on Mg(011). The roughness of surface, Ra (0.20 nm) of AML [Fe/Co] 41 MLs epitaxial film grown at 75 °C on MgO(001) is smaller than that (0.46 nm) of AML [Fe/Co] grown at 250 °C on MgO(001), which has the large terraces of over 50 nm (Ra: 0.17 nm), even though there are some valleys between large terraces. Moreover we confirmed the structural properties of trilayered epitaxial films with AML [Fe/Co]n (Ra: 0.18 nm) and Fe50Co50 alloy epitaxial film on Au electrode by RHEED before confirming the characteristics of CPP-GMR devices.

  15. Spin-density correlations in the dynamic spin-fluctuation theory: Comparison with polarized neutron scattering experiments

    Science.gov (United States)

    Melnikov, N. B.; Reser, B. I.; Paradezhenko, G. V.

    2016-08-01

    To study the spin-density correlations in the ferromagnetic metals above the Curie temperature, we relate the spin correlator and neutron scattering cross-section. In the dynamic spin-fluctuation theory, we obtain explicit expressions for the effective and local magnetic moments and spatial spin-density correlator. Our theoretical results are demonstrated by the example of bcc Fe. The effective and local moments are found in good agreement with results of polarized neutron scattering experiment over a wide temperature range. The calculated short-range order is small (up to 4 Å) and slowly decreases with temperature.

  16. Modeling the [Fe II]{\\lambda}1.644{\\mu}m outflow and comparison with H$_2$ and H$^+$ kinematics in the inner 200 pc of NGC 1068

    CERN Document Server

    Barbosa, F K B; McGregor, P; Vale, T B

    2014-01-01

    We map the kinematics of the inner (200 pc) narrow-line region (NLR) of the Seyfert 2 galaxy NGC 1068 using the instrument NIFS and adaptative optics at the Gemini North Telescope. Channel maps and position-velocity diagrams are presented at a spatial resolution of $\\sim$ 10 pc and spectral resolution $\\sim$ 5300 in the emission lines [Fe II] {\\lambda} 1.644 {\\mu}m, H$_2$ {\\lambda} 2.122 {\\mu}m and Br{\\gamma}. The [Fe II] emission line provides a better coverage of the NLR outflow than the previously used [O III] {\\lambda} 5007 emission line, extending beyond the area of the bi-polar cone observed in Br{\\gamma} and [O III]. This is mainly due to the contribution of the redshifted channels to the NE of the nucleus, supporting its origin in a partial ionized zone with additional contribution from shocks of the outflowing gas with the galactic disc. We modeled the kinematics and geometry of the [Fe II] emitting gas finding good agreement with the data for outflow models with conical and lemniscate (or hourglass)...

  17. Epitaxial growth of Fe on GaN(0001): Structural and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Calarco, R.; Meijers, R.; Kaluza, N.; Guzenko, V.A.; Thillosen, N.; Schaepers, Th.; Lueth, H. [Institute of Thin Films and Interfaces (ISG1) and CNI - Center of Nanoelectronic Systems for Information Technology, Research Centre Juelich, 52425 Juelich (Germany); Fonin, M.; Krzyk, S.; Ghadimi, R.; Beschoten, B.; Guentherodt, G. [II. Physikalisches Institut, RWTH Aachen, 52056 Aachen (Germany)

    2005-04-01

    We report results on growth studies of Fe on GaN, in particular with respect to structural and magnetic properties. The growth of GaN has been carried out by molecular beam epitaxy (MBE) and metal organic vapour phase epitaxy (MOVPE) on Si(111) and Al{sub 2}O{sub 3} substrates, respectively. Fe depositions of different thicknesses were performed in ultra high vacuum (UHV) at room temperature using an electron-beam evaporation set-up. X-ray diffraction analysis shows that the iron films are crystalline and indications of a (110) bcc orientation of the film are observed. By means of scanning tunneling microscopy (STM) epitaxial islands of Fe on the GaN(0001) surface, on a scale of 500 x 500 nm{sup 2}, have been observed. The experimentally determined magnetic hysteresis loops, with the magnetic field applied parallel to the sample surface, show a coercive field that decreases as the temperature increases; at 300 K and 50 K we measure a coercive field of 12 G and 36 G, respectively. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  18. First-principles calculations for vacancy formation energies in Ni and Fe: non-local effect beyond the LSDA and magnetism

    International Nuclear Information System (INIS)

    The first-principles calculations are presented for the vacancy formation energies (EVF) in the nonmagnetic and ferromagnetic states (NM and FM) of Ni (FCC) and Fe (BCC). The calculations are based on density-functional theory (DFT) and the full-potential Korringa-Kohn-Rostoker Green's function method for impurities. The non-local effect (NLE) beyond the local-spin-density approximation for DFT is taken into account within the generalized-gradient approximation of Perdew and Wang (PW91-GGA). The magnetism, being the difference of FM-EVF with NM-EVF, is large (∼0.6 eV) for Fe, but small (∼0.1 eV) for Ni, while the NLE is large (∼0.6 eV) for both transition metals. We found that the measured EVF at high temperatures, corresponding to EVF in the paramagnetic state, is close to the calculated NM-EVF

  19. Effects of local structure on helium bubble growth in bulk and at grain boundaries of bcc iron: A molecular dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Li [Univ. of Electronic Science and Technology of China, Chengdu (China); Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Gao, Fei [Univ. of Michigan, Ann Arbor, MI (United States); Kurtz, Richard J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Zu, Xiaotao [Univ. of Electronic Science and Technology of China, Chengdu (China); Peng, S. M. [China Academy of Engineering Physics, Mianyang (China); Long, X. G. [China Academy of Engineering Physics, Mianyang (China); Zhou, X. S. [China Academy of Engineering Physics, Mianyang (China)

    2015-07-15

    The nucleation and growth of helium (He) bubbles in the bulk and at Σ3 <110> {112} and Σ73b <110> {661} grain boundaries (GBs) in bcc iron have been investigated using molecular dynamics simulations. The results show that a 1/2 <111> {111} dislocation loop is formed with the sequential collection of <111> interstitial crowdions at the periphery of the He cluster and is eventually emitted from the He cluster. Insertion of 45 He atoms into a He cluster leads to the formation of a 1/2 <111> dislocation loop in Σ3 GB. It is of interest to notice that the transition of a dislocation segment through the GB leads to the formation of a step at the GB plane following the loop formation, accounting for the formation of a residual GB defect. A 1/2 <111> loop, with a {110} habit plane, is emitted with further increase of the He bubble size in the Σ3 GB. In contrast, the sequential insertion of He atoms in Σ73b GB continuously emits self-interstitial atoms (SIAs), but these SIAs rearrange at the core of the inherent GB dislocation, instead of forming a dislocation loop, which leads the GB dislocation to propagate along the [1¯1¯ 1 2] direction. In the bulk and Σ3 GB, the He bubble exhibits three-dimensionally spherical shape, but it forms longitudinal shape along the dislocation line in the Σ73 GB, a shape commonly observed at GBs in experiments.

  20. Change of parameters of BCC/RCG-WG for daily non-precipitation variables in China: 1951-1978 and 1979-2007

    Institute of Scientific and Technical Information of China (English)

    LIAO Yaoming

    2013-01-01

    Parameters of weather generator BCC/RCG-WG for daily non-precipitation variables including maximum temperature,minimum temperature and sunshine hours at 669 stations in China are estimated using history daily records from 1951 to 1978 and from 1979 to 2007 respectively.The changes in the parameters for the two periods are revealed to explore the impact of climate change on these parameters.The results show that the parameters of the non-precipitation variables have experienced different changes.While the annual means and the amplitudes of the seasonal cycle show a clear change,the interannual variability,the timings of the seasonal cycles,and the temporal correlations for each variable remain practically unchanged.This indicates that climate changes in China over the last 57 years are mainly reflected in variations in the means and in the strength of the seasonal cycles.The changed parameters have implications for the stationary assumption implied in the parameter estimation and use of the weather generator for climate change studies.

  1. An evaluation of boreal summer intra-seasonal oscillation simulated by BCC_AGCM2.2

    Science.gov (United States)

    Fang, Yongjie; Wu, Peili; Wu, Tongwen; Wang, Zaizhi; Zhang, Li; Liu, Xiangwen; Xin, Xiaoge; Huang, Anning

    2016-07-01

    The intra-seasonal oscillation (ISO) is a prominent feature of the East Asia summer monsoon. The Beijing Climate Center model is one of the IPCC models participating in the Coupled Model Inter-comparison Project (CMIP) 3 and CMIP5 experiments. This paper presents a systematic evaluation of ISO simulated by the Beijing Climate Center atmospheric general circulation model version 2.2 against observations. The model reasonably simulates some salient features of BSISO in terms of temporal spectrum, leading EOF modes, and vertical structure, however limitations are also evident. The strength of the BSISO is overestimated and the northward propagating rain belt is tilted southwest-northeast, which is also different from the observation. The model tends to produce unrealistically strong but shallow convection associated with the ISO, leading to a northward shift of the Western Pacific Subtropical High and the main rain band compared to observations. Process studies show that the anomalous convective heating associated with the wet model bias drives a Gill-type response, resulting in the northwesterly biased position of Western Pacific Subtropical High. The study has revealed how the interaction of moist processes and large-scale dynamics can lead to model bias in simulating the east Asian regional climate system and its variability (ISO in particular). Future improvements in model resolution and convection parameterization are expected to reduce such errors.

  2. Structural characterization and Mössbauer studies of nanocrystalline Fe{sub 60}Ni{sub 20}Cr{sub 10}B{sub 10} alloy prepared by high energy ball milling

    Energy Technology Data Exchange (ETDEWEB)

    Slimi, M., E-mail: msrammeh@yahoo.fr [Laboratoire de Chimie Inorganique, UR-11-ES-73, université de Sfax, B.P. 1171, 3000 Sfax (Tunisia); Azabou, M. [Laboratoire de Chimie Inorganique, UR-11-ES-73, université de Sfax, B.P. 1171, 3000 Sfax (Tunisia); Suñol, J.J. [Departament de Fisica, Universitat de Girona, Campus Montilivi, Girona 17071 (Spain); Khitouni, M. [Laboratoire de Chimie Inorganique, UR-11-ES-73, université de Sfax, B.P. 1171, 3000 Sfax (Tunisia); Greneche, J.M. [LUNAM, Institut des Molécules et Matériaux du Mans, IMMM UMR CNRS 6283, Université du Maine, Avenue Olivier Messiaen, 72085 Le Mans Cedex 9 (France)

    2015-11-01

    Nanostructured Fe(Ni,Cr) and NiFe solid state powders were elaborated from elemental powders of Fe, Ni, Cr and B using planetary high-energy ball mill. Scanning electron microscopy (SEM) was employed to examine the morphology of the powdered samples as a function of milling time. The transformations occurring in the material during milling were studied at the atomic scale with the use of X-ray diffraction and {sup 57}Fe Mössbauer spectrometry. The thermal behavior of the milled powders was examined by differential scanning calorimetry (DSC). The results, as well as dissimilarity between calorimetric curves of the powders after 10 and 50 h of milling, indicated the formation of a nanostructured Fe(Ni,Cr) and NiFe solid solutions. - Highlights: • It is a complete study about the alloying process of a nanostructured alloy. • We establish the relation between microstructure and structure defects. • Mössbauer analysis confirms the coexistence of the bcc-Fe(Ni,Cr) and fcc-Ni(Fe) solid solutions.

  3. Primary Assessment of the Simulated Climatic State Using a Coupled Aerosol-Climate Model BCC_AGCM2.0.1_CAM%气溶胶-气候耦合模式系统BCC_AGCM2.0.1_CAM气候态模拟的初步评估

    Institute of Scientific and Technical Information of China (English)

    赵树云; 智协飞; 张华; 王志立; 王在志

    2014-01-01

    Using the coupled model system of the second generation Global Circulation Model of the National Climate Center (BCC_AGCM2.0.1) and Canadian Aerosol Model (CAM), the simulation of five typical aerosols (sulfate, black carbon, organic carbon, soil dust, and sea salt) and possible effects on the modeled climate are discussed in this paper. The results show that in general, the coupled system simulates the five aerosols reasonably well, and there are obvious improvements in sulfate, dust, and sea salt aerosols compared to the original monthly mean aerosol data used in BCC_AGCM2.0.1. The climatic statistics simulated by the coupled system mainly agree well with observational/reanalyzed data, and are a little better than the monthly mean aerosol data in terms of the total cloud amount, land surface temperature, and precipitation rate. The enhanced representation of dust and sea salt improves the simulation of net solar radiation at the top of the atmosphere in the Sahara Desert and mid-latitude ocean in the Southern Hemisphere and also affects the land surface temperature. The cloud feedback above the tropical ocean caused by the change in aerosol scheme not only alters radiation but also markedly influences precipitation.%本文讨论了国家气候中心第二代大气环流模式BCC_AGCM2.0.1和加拿大气溶胶理化模式CAM所组成的耦合模式系统对5种典型气溶胶(硫酸盐、黑碳、有机碳、沙尘和海盐)和气候要素的模拟效果。结果表明,耦合系统对5种典型气溶胶的模拟总体上比较合理,尤其是对硫酸盐、沙尘和海盐的模拟比BCC_AGCM2.0.1原有的月平均气溶胶资料有很大的改进。耦合系统模拟的全球平均气候态参量与观测/再分析资料比较一致,在总云量、陆地表面温度和降水等方面要略优于原月平均气溶胶资料的模拟结果。耦合系统对沙尘和海盐气溶胶模拟的改进使得撒哈拉沙漠和南半球中纬度海洋大气顶净

  4. Nanocrystalline Fe-Fe2O3 particle-deposited N-doped graphene as an activity-modulated Pt-free electrocatalyst for oxygen reduction reaction

    Science.gov (United States)

    Dhavale, Vishal M.; Singh, Santosh K.; Nadeema, Ayasha; Gaikwad, Sachin S.; Kurungot, Sreekumar

    2015-11-01

    The size-controlled growth of nanocrystalline Fe-Fe2O3 particles (2-3 nm) and their concomitant dispersion on N-doped graphene (Fe-Fe2O3/NGr) could be attained when the mutually assisted redox reaction between NGr and Fe3+ ions could be controlled within the aqueous droplets of a water-in-oil emulsion. The synergistic interaction existing between Fe-Fe2O3 and NGr helped the system to narrow down the overpotential for the oxygen reduction reaction (ORR) by bringing a significant positive shift to the reduction onset potential, which is just 15 mV higher than its Pt-counterpart. In addition, the half-wave potential (E1/2) of Fe-Fe2O3/NGr is found to be improved by a considerable amount of 135 mV in comparison to the system formed by dispersing Fe-Fe2O3 nanoparticles on reduced graphene oxide (Fe-Fe2O3/RGO), which indicates the presence of a higher number of active sites in Fe-Fe2O3/NGr. Despite this, the ORR kinetics of Fe-Fe2O3/NGr are found to be shifted significantly to the preferred 4-electron-transfer pathway compared to NGr and Fe-Fe2O3/RGO. Consequently, the H2O2% was found to be reduced by 78.3% for Fe-Fe2O3/NGr (13.0%) in comparison to Fe-Fe2O3/RGO (51.2%) and NGr (41.0%) at -0.30 V (vs. Hg/HgO). This difference in the yield of H2O2 formed between the systems along with the improvements observed in terms of the oxygen reduction onset and E1/2 in the case of Fe-Fe2O3/NGr reveals the activity modulation achieved for the latter is due to the coexistence of factors such as the presence of the mixed valancies of iron nanoparticles, small size and homogeneous distribution of Fe-Fe2O3 nanoparticles and the electronic modifications induced by the doped nitrogen in NGr. A controlled interplay of these factors looks like worked favorably in the case of Fe-Fe2O3/NGr. As a realistic system level validation, Fe-Fe2O3/NGr was employed as the cathode electrode of a single cell in a solid alkaline electrolyte membrane fuel cell (AEMFC). The system could display an open

  5. Number density distribution of near-infrared sources on a sub-degree scale in the Galactic center: Comparison with the Fe XXV Kα line at 6.7 keV

    Science.gov (United States)

    Yasui, Kazuki; Nishiyama, Shogo; Yoshikawa, Tatsuhito; Nagatomo, Schun; Uchiyama, Hideki; Tsuru, Takeshi Go; Koyama, Katsuji; Tamura, Motohide; Kwon, Jungmi; Sugitani, Koji; Schödel, Rainer; Nagata, Tetsuya

    2015-12-01

    The stellar distribution derived from an H- and KS-band survey of the central region of our Galaxy is compared with the Fe XXV Kα (6.7 keV) line intensity observed with the Suzaku satellite. The survey is for the galactic coordinates |l| ≲ 3.0° and |b | ≲ 1.0° (equivalent to 0.8 kpc × 0.3 kpc for R⊙ = 8 kpc), and the number-density distribution N(KS,0; l, b) of stars is derived by using the extinction-corrected magnitude KS,0 = 10.5. This is deep enough to probe the old red-giant population and in turn to estimate the (l, b) distribution of faint X-ray point sources such as coronally active binaries and cataclysmic variables. In the Galactic plane (b = 0°), N(10.5; l, b) increases in the direction of the Galactic center as |l|-0.30±0.03 in the range of - 0.1° ≥ l ≥ - 0.7°, but this increase is significantly slower than the increase (|l|-0.44±0.02) of the Fe XXV Kα line intensity. If normalized with the ratios in the outer region 1.5° ≤ |l| ≤ 2.8°, where faint X-ray point sources are argued to dominate the diffuse Galactic X-ray ridge emission, the excess of the Fe XXV Kα line intensity over the stellar number density is at least a factor of two at |l| = 0.1°. This indicates that a significant part of the Galactic-center diffuse emission arises from a truly diffuse optically thin thermal plasma, and not from an unresolved collection of faint X-ray point sources related to the old stellar population.

  6. Magnetic cluster expansion model for random and ordered magnetic face-centered cubic Fe-Ni-Cr alloys

    Science.gov (United States)

    Lavrentiev, M. Yu.; Wróbel, J. S.; Nguyen-Manh, D.; Dudarev, S. L.; Ganchenkova, M. G.

    2016-07-01

    A Magnetic Cluster Expansion model for ternary face-centered cubic Fe-Ni-Cr alloys has been developed, using DFT data spanning binary and ternary alloy configurations. Using this Magnetic Cluster Expansion model Hamiltonian, we perform Monte Carlo simulations and explore magnetic structures of alloys over the entire range of compositions, considering both random and ordered alloy structures. In random alloys, the removal of magnetic collinearity constraint reduces the total magnetic moment but does not affect the predicted range of compositions where the alloys adopt low-temperature ferromagnetic configurations. During alloying of ordered fcc Fe-Ni compounds with Cr, chromium atoms tend to replace nickel rather than iron atoms. Replacement of Ni by Cr in ordered alloys with high iron content increases the Curie temperature of the alloys. This can be explained by strong antiferromagnetic Fe-Cr coupling, similar to that found in bcc Fe-Cr solutions, where the Curie temperature increase, predicted by simulations as a function of Cr concentration, is confirmed by experimental observations. In random alloys, both magnetization and the Curie temperature decrease abruptly with increasing chromium content, in agreement with experiment.

  7. Effect of α-Fe impurities on the field dependence of magnetocaloric response in LaFe{sub 11.5}Si{sub 1.5}

    Energy Technology Data Exchange (ETDEWEB)

    Blázquez, J.S., E-mail: jsebas@us.es [Dpto. Física de la Materia Condensada, Universidad de Sevilla, ICMSE-CSIC. P.O. Box 1065, 41080 Sevilla (Spain); Moreno-Ramírez, L.M.; Ipus, J.J. [Dpto. Física de la Materia Condensada, Universidad de Sevilla, ICMSE-CSIC. P.O. Box 1065, 41080 Sevilla (Spain); Kiss, L.F.; Kaptás, D.; Kemény, T. [Wigner Research Centre for Physics, Hungarian Academy of Sciences, P.O.Box 49, 1525 Budapest (Hungary); Franco, V.; Conde, A. [Dpto. Física de la Materia Condensada, Universidad de Sevilla, ICMSE-CSIC. P.O. Box 1065, 41080 Sevilla (Spain)

    2015-10-15

    In this work, the theoretical field dependence of the magnetic entropy change far away from the transition is used to analyze the field dependence of composite materials formed by fcc La(Fe,Si){sub 13} and bcc α-Fe(Si) phases. A non-interacting phases approximation is followed in the analysis and results are in good agreement with microstructural data obtained from X-ray diffraction and Mössbauer spectroscopy. The range of validity of the approximation is estimated. It is concluded that the quadratic field dependence of magnetic entropy change is reached a few tens of kelvin above the transition temperature at 1.5 T. However, the linear dependence (characteristic of ferromagnets well below its Curie temperature) is only reached a few hundred kelvin below the transition. The results presented here can be used in the deconvolution of the contribution of impurities to the MCE signal in composites. - Highlights: • Field dependence of the magnetocaloric effect is analyzed for two-phase systems. • Fraction of impurity phases is directly obtained from the analysis of field dependence of the magnetocaloric response. • The thermal range of validity of the present analysis is discussed.

  8. Strategies comparison of eliminating the passivation of non-aromatic intermediates in degradation of Orange II by Fe{sup 3+}/H{sub 2}O{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Chen Feng, E-mail: fengchen@ecust.edu.cn [Laboratory for Advanced Materials and Institute of Fine Chemicals, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237 (China); Li Yan, E-mail: liyan235235@sohu.com [Laboratory for Advanced Materials and Institute of Fine Chemicals, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237 (China); Guo Liqin, E-mail: cloud1133@163.com [Laboratory for Advanced Materials and Institute of Fine Chemicals, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237 (China); Zhang Jinlong, E-mail: jlzhang@ecust.edu.cn [Laboratory for Advanced Materials and Institute of Fine Chemicals, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237 (China)

    2009-09-30

    The degradation kinetics of Orange II by Fe{sup 3+}/H{sub 2}O{sub 2} was examined under various conditions in the presence of the non-aromatic organic intermediates such as malonic acid (MA), oxalic acid (OX) and EDTA. Various strategies were adopted to eliminate the passivation of the non-aromatic organic intermediates in the Fenton-like degradation of Orange II. UV irradiation, visible irradiation, hydroquinone (HQ) additive and their hybrid were used to accelerate the decoloration of Orange II; however, some of them were failed to show a good performance in the presence of non-aromatic organics, especially for the mineralization of Orange II. Aluminum ions additive released the ferric ions via a competitive chelation process, and accelerated the reaction obviously. From the decoloration and the mineralization data of Orange II, UV irradiation combined with Al{sup 3+} ion additive was regarded as the most favorable strategy for deep mineralization of Orange II by Fe{sup 3+}/H{sub 2}O{sub 2} in the presence of non-aromatic intermediates. However, by considering the decoloration of Orange II with moderate mineralization, the combination of visible irradiation and Al{sup 3+} ion additive might present the best performance.

  9. Number Density Distribution of Near-Infrared Sources on a Sub-Degree Scale in the Galactic Center: Comparison with the Fe XXV Ka Line at 6.7 keV

    CERN Document Server

    Yasui, Kazuki; Yoshikawa, Tatsuhito; Nagatomo, Schun; Uchiyama, Hideki; Tsuru, Takeshi G; Koyama, Katsuji; Tamura, Motohide; Kwon, Jungmi; Sugitani, Koji; Schödel, Rainer; Nagata, Tetsuya

    2015-01-01

    The stellar distribution derived from an $H$ and $K_{\\mathrm S}$-band survey of the central region of our Galaxy is compared with the Fe XXV K$\\alpha$ (6.7 keV) line intensity observed with the Suzaku satellite. The survey is for the Galactic coordinates $|l| \\lesssim 3^{\\circ}.0$ and $|b| \\lesssim 1^{\\circ}.0$ (equivalent to 0.8 kpc $\\times$ 0.3 kpc for $R_0 = 8$ kpc), and the number-density distribution $N(K_{\\mathrm S,0}; l, b)$ of stars is derived using the extinction-corrected magnitude $K_{\\mathrm S,0}=10.5$. This is deep enough to probe the old red giant population and in turn to estimate the ($l$, $b$) distribution of faint X-ray point sources such as coronally active binaries and cataclysmic variables. In the Galactic plane ($b=0^{\\circ}$), $N(10.5; l, b)$ increases to the Galactic center as $|l|^{-0.30 \\pm 0.03}$ in the range of $-0^{\\circ}.1 \\geq l \\geq -0^{\\circ}.7$, but this increase is significantly slower than the increase ($|l|^{-0.44 \\pm 0.02}$ ) of the Fe XXV K$\\alpha$ line intensity. If nor...

  10. Inhibition of mineralization of glutaraldehyde-pretreated bovine pericardium by AlCl3. Mechanisms and comparisons with FeCl3, LaCl3, and Ga(NO3)3 in rat subdermal model studies.

    Science.gov (United States)

    Webb, C L; Schoen, F J; Flowers, W E; Alfrey, A C; Horton, C; Levy, R J

    1991-04-01

    In the present study, the authors investigated the mechanism by which Al3+ preincubations inhibited the pathologic calcification of glutaraldehyde-pretreated bovine pericardium (GPBP) implanted subdermally in rats. The concentration dependency of the Al3+ anticalcification effect was compared with that of other trivalent metal ions (Fe3+, Ga3+, La3+) known to interact with calcium phosphates. In vitro incubations of GPBP were carried out in AlCl3 (10(-3) mol/l [molar] to 10(-1) mol/l) to ascertain both the optimal conditions for uptake of Al3+ and the time course of Al3+ dissociation. Al3+ uptake by GPBP was concentration dependent and occurred rapidly, with tissue levels after 1 hour not differing significantly from those after 72 hours of incubation. Analyses of GPBP samples preincubated in AlCl3 (0.1 mol/l, 24 hours) showed that more than 75% of the Al3+ remained tightly bound after 60 days' in vitro release at 37 degrees C, pH 7.4. Preincubations of GPBP in AlCl3 significantly inhibited calcification after subdermal implantation in rats for 60 days (Ca++ = 5.1 +/- 0.9 microgram/mg, 11.5 +/- 4.6 micrograms/mg, 70.3 +/- 23.0 micrograms/mg, mean +/- standard error [SE], for 10(-1) mol/l, 10(-2) mol/l, 10(-3) mol/l AlCl3, respectively), compared with controls (Ca++ = 110.0 +/- 9.3 micrograms/mg). All animals were free of Al3(+)-mediated adverse effects on bone, as determined by light microscopic evaluation of femoral epiphyseal growth plates. Transmission electron microscopy coupled with electron energy loss spectroscopy (EELS) of GPBP incubated in 10(-1) mol l AlCl3 for 24 hours demonstrated discrete Al3+ localization in the sarcolemma and cytoplasmic and nuclear membranes of devitalized pericardial connective tissue cells at intracellular sites coincident with phosphorus loci. Similar intracellular localization remained prominent in explants removed after 60 days; no calcific deposits were noted in these specimens. Preincubations in Fe3+ but not Ga3+ and La3

  11. SYNTHESIS AND CHARECTERIZATION OF AlFeCrNi FOUR COMPONENT HIGH ENTROPY ALLOY BY MECHANICAL ALLOYING

    Directory of Open Access Journals (Sweden)

    P.B.C RAO

    2011-05-01

    Full Text Available The elemental powders of Al,Fe,Ni and Cr are taken with high purity and are mechanically alloyed(MA to produce the High-Entropy Alloy. The samples are taken at regular intervals of 5,10,15,20 hr. These samples are characterized by X-Ray Diffraction (XRD technique. The further analysis of X-Ray Diffraction (XRD patterns for crystallite size and strain is done. The series of transformations were studied by plotting intensity versus 2Ө.The high entropy alloy was synthesized successfully having a single-phase solid solution. The alloy has a Body Centered Cubic (BCC crystal structure and a lattice parameter of 2.8952Ao with a residual strain of 0.772%.

  12. Atomistic insights into milling mechanisms in an Fe-Y{sub 2}O{sub 3} model alloy

    Energy Technology Data Exchange (ETDEWEB)

    Ressel, G.; Holec, D.; Mendez-Martin, F.; Leitner, H. [Montanuniversitaet Leoben, Department of Physical Metallurgy and Materials Testing, Leoben (Austria); Fian, A. [Joanneum Research Forschungsgesellschaft GmbH, Institute for Surface Technologies and Photonics, Weiz (Austria)

    2014-06-15

    This experimental study combined with first principles modeling focuses on the distribution and behavior of yttria in pure iron powder particles prepared by mechanical alloying. A profound verification of the mechanism during milling is still missing in literature. Atom probe tomography and X-ray photoelectron spectroscopy measurements directly after mechanical alloying revealed yttria dissolved in the iron matrix, which later rearranged in clusters. These findings are corroborated by ab initio calculations demonstrating that the formation energy for Y substitutional defect in bcc-Fe is significantly lower in the close neighborhood of vacancies. X-ray diffraction measurements revealed that mechanical alloying for at least 12 hours caused a dramatic decrease in domain size and an extraordinary increase of defect density. (orig.)

  13. Influence of thermal annealing and magnetic field on first order magnetic transition in Pd substituted FeRh

    Energy Technology Data Exchange (ETDEWEB)

    Kushwaha, Pallavi; Lakhani, Archana; Rawat, R; Chaddah, P, E-mail: archnalakhani@csr.ernet.i [UGC-DAE Consortium for Scientific Research University Campus, Khandwa Road Indore-452001, M.P (India)

    2010-01-01

    Influence of successive thermal annealing and magnetic field on First order antiferro (AFM) to ferromagnetic (FM) transition in the Pd substituted FeRh has been studied. With successive thermal annealing CsCl type bcc phase increases at the expense of fct (pseudo fcc) phase. Resistivity measurements do not show any transition in as-cast sample in contrast to annealed samples. AFM to FM transition temperature (T{sub N}) is found to decrease with higher annealing temperature. With the application of magnetic field, T{sub N} shift to lower temperature. These measurements show anomalous thermomagnetic irreversibility besides showing giant magnetoresistance across magnetic field induced first order AFM to FM transition.

  14. Long spin lifetime and large barrier polarisation in single electron transport through a CoFe nanoparticle

    Science.gov (United States)

    Temple, R. C.; McLaren, M.; Brydson, R. M. D.; Hickey, B. J.; Marrows, C. H.

    2016-01-01

    We have investigated single electron spin transport in individual single crystal bcc Co30Fe70 nanoparticles using scanning tunnelling microscopy with a standard tungsten tip. Particles were deposited using a gas-aggregation nanoparticle source and individually addressed as asymmetric double tunnel junctions with both a vacuum and a MgO tunnel barrier. Spectroscopy measurements on the particles show a Coulomb staircase that is correlated with the measured particle size. Field emission tunnelling effects are incorporated into standard single electron theory to model the data. This formalism allows spin-dependent parameters to be determined even though the tip is not spin-polarised. The barrier spin polarisation is very high, in excess of 84%. By variation of the resistance, several orders of magnitude of the system timescale are probed, enabling us to determine the spin relaxation time on the island. It is found to be close to 10 μs, a value much longer than previously reported. PMID:27329575

  15. Facile transformation of FeO/Fe3O4 core-shell nanocubes to Fe3O4 via magnetic stimulation

    Science.gov (United States)

    Lak, Aidin; Niculaes, Dina; Anyfantis, George C.; Bertoni, Giovanni; Barthel, Markus J.; Marras, Sergio; Cassani, Marco; Nitti, Simone; Athanassiou, Athanassia; Giannini, Cinzia; Pellegrino, Teresa

    2016-01-01

    Here, we propose the use of magnetic hyperthermia as a means to trigger the oxidation of Fe1−xO/Fe3−δO4 core-shell nanocubes to Fe3−δO4 phase. As a first relevant consequence, the specific absorption rate (SAR) of the initial core-shell nanocubes doubles after exposure to 25 cycles of alternating magnetic field stimulation. The improved SAR value was attributed to a gradual transformation of the Fe1−xO core to Fe3−δO4, as evidenced by structural analysis including high resolution electron microscopy and Rietveld analysis of X-ray diffraction patterns. The magnetically oxidized nanocubes, having large and coherent Fe3−δO4 domains, reveal high saturation magnetization and behave superparamagnetically at room temperature. In comparison, the treatment of the same starting core-shell nanocubes by commonly used thermal annealing process renders a transformation to γ-Fe2O3. In contrast to other thermal annealing processes, the method here presented has the advantage of promoting the oxidation at a macroscopic temperature below 37 °C. Using this soft oxidation process, we demonstrate that biotin-functionalized core-shell nanocubes can undergo a mild self-oxidation transformation without losing their functional molecular binding activity. PMID:27665698

  16. Binding energetics of substitutional and interstitial helium and di-helium defects with grain boundary structure in α-Fe

    Energy Technology Data Exchange (ETDEWEB)

    Tschopp, M. A., E-mail: mark.tschopp@gatech.edu [Dynamic Research Corporation, (on site at) U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States); Center for Advanced Vehicular Systems, Mississippi State University, Starkville, Mississippi 39762 (United States); Gao, F.; Yang, L. [Pacific Northwest National Laboratory, Richland, Washington 99352 (United States); Solanki, K. N. [Arizona State University, School for Engineering of Matter, Transport and Energy, Tempe, Arizona 85287 (United States)

    2014-01-21

    The formation/binding energetics and length scales associated with the interaction between He atoms and grain boundaries in BCC α-Fe were explored. Ten different low Σ grain boundaries from the 〈100〉 and 〈110〉 symmetric tilt grain boundary systems were used. In this work, we then calculated formation/binding energies for 1–2 He atoms in the substitutional and interstitial sites (HeV, He{sub 2}V, HeInt, He{sub 2}Int) at all potential grain boundary sites within 15 Å of the boundary (52 826 simulations total). The present results provide detailed information about the interaction energies and length scales of 1–2 He atoms with grain boundaries for the structures examined. A number of interesting new findings emerge from the present study. For instance, the Σ3(112) twin boundary in BCC Fe possesses a much smaller binding energy than other boundaries, which corresponds in long time dynamics simulations to the ability of an interstitial He defect to break away from the boundary in simulations on the order of nanoseconds. Additionally, positive correlations between the calculated formation/binding energies of the He defects (R > 0.9) asserts that the local environment surrounding each site strongly influences the He defect energies and that highly accurate quantum mechanics calculations of lower order defects may be an adequate predictor of higher order defects. Various metrics to quantify or classify the local environment were compared with the He defect binding energies. The present work shows that the binding and formation energies for He defects are important for understanding the physics of He diffusion and trapping by grain boundaries, which can be important for modeling He interactions in polycrystalline steels.

  17. Magnetization dynamic In FeRh compound

    Energy Technology Data Exchange (ETDEWEB)

    Pressacco, Federico [Universitaet Regensburg, Regensburg (Germany); Mariager, Simon [Paul Scherrer Institute, Villigen (Switzerland)

    2011-07-01

    FeRh compounds show a first order phase transition from an Anti Ferromagnetic (AFM) to a Ferromagnetic (FM) phase after heating above room temperature. At temperature lower than 395 K the Fe ions are antiferromagnetically coupled while the Rh ions show no magnetic moment. At higher temperature Fe becomes ferromagnetically coupled and also Rh carries a magnetic moment. This phase transition in accompanied by a lattice expansion of about 1%.This features make FeRh a suitable system for investigation of the interplay between electrons, spins and phonons (lattice). We performed laser pump-probe experiments to investigate the magnetization dynamic via Time Resolved Magneto Optical Kerr Effect (TR-MOKE). The impulsive laser heating induce the phase transition and the magnetization is probed with a delayed laser pulse. The onset of the ferromagnetic phase is still under debate. Is the phase transition driven by the lattice expansion? Laser pump-X ray probe experiment where performed to follow the lattice expansion during the onset of the ferromagnetic phase. From the comparison of the data collected in the experiments one can decouple the phonon contribution to the signal and establish if the structural change induces the phase transition.

  18. CHARACTERIZATION OF COMMERCIALLY AVAILABLE ALKALI RESISTANT GLASS FIBER FOR CONCRETE REINFORCEMENT AND CHEMICAL DURABILITY COMPARISON WITH SrO-Mn2O3-Fe2O3-MgO-ZrO2-SiO2 (SMFMZS SYSTEM GLASSES

    Directory of Open Access Journals (Sweden)

    Göktuğ GÜNKAYA

    2012-12-01

    Full Text Available According to the relevant literature, the utilization of different kind of glass fibers in concrete introduces positive effect on the mechanical behavior, especially toughness. There are many glassfibers available to reinforce concretes. Glass fiber composition is so important because it may change the properties such as strength, elastic modulus and alkali resistance. Its most important property to be used in concrete is the alkali resistance. Some glasses of SrO–MgO–ZrO2–SiO2 (SMZS quaternary system, such as 26SrO, 20MgO, 14ZrO2, 40SiO2 (Zrn glass, have been found to be highly alkali resistant thanks to their high ZrO2 and MgO contents. Previous researches on these glasses with MnO and/or Fe2O3 partially replacing SrO have been made with the aim of improving the chemical resistance and decreasing the production cost.The main target of the present study, first of all, was to characterize commercially available alkali resistant glass fiber for concrete reinforcement and then to compare its alkali durability with those of the SrO-Mn2O3-Fe2O3-MgO-ZrO2-SiO2 (SMFMZS system glasses. For such purposes, XRF, Tg-DTA, alkali resistance tests and SEM analysis conducted with EDX were employed. According tothe alkali endurance test results it was revealed that some of the SMFMZS system glass powders are 10 times resistant to alkali environments than the commercial glass fibers used in this study.Therefore, they can be considered as alternative filling materials on the evolution of chemically resistant concrete structures.

  19. Synthesis of cobalt ferrite (CoFe{sub 2}O{sub 4}) nanoparticles using combustion, coprecipitation, and precipitation methods: A comparison study of size, structural, and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Houshiar, Mahboubeh, E-mail: m-houshiar@sbu.ac.ir [Department of Physics, Shahid Beheshti University, Tehran (Iran, Islamic Republic of); Zebhi, Fatemeh [Department of Physics, Semnan University, Semnan (Iran, Islamic Republic of); Razi, Zahra Jafari; Alidoust, Ali; Askari, Zohreh [Department of Physics, Shahid Beheshti University, Tehran (Iran, Islamic Republic of)

    2014-12-15

    In this work the cobalt ferrite (CoFe{sub 2}O{sub 4}) nanoparticles are synthesized using three different methods; combustion, coprecipitation, and precipitation. Size, structural, and magnetic properties were determined and compared using X-ray diffraction (XRD), scanning electron microscopy (SEM), and vibrating sample magnetometer (VSM). XRD data analysis showed an average size of 69.5 nm for combustion, 49.5 nm for coprecipitation, and 34.7 nm for precipitation samples which concorded with SEM images. XRD data further revealed a reverse cubic spinel structure with the space group Fd-3m in all three samples. VSM data of samples showed a saturation point in the magnetic field of less than 15 kOe. Magnetization saturation (M{sub s}) was 56.7 emu/g for combustion synthestized samples, 55.8 emu/g for coprecipitation samples, and 47.2 emu/g for precipitation samples. Coercivity (H{sub c}) was 2002 Oe for combustion synthestized samples, 850 Oe for coprecipitation samples, and 233 Oe for precipitation samples. These results show that various methods of nanoparticle synthesis can lead to different particle sizes and magnetic properties. H{sub c} and M{sub s} are greatest in the combustion method and least in precipitation method. - Highlights: • CoFe{sub 2}O{sub 4} nanoparticles were made by combustion, coprecipitation, and precipitation. • Size, structural, and magnetic properties were determined and compared. • XRD, SEM, and VSM measurements were carried out. • Nanoparticle synthesis method affects particle sizes and magnetic properties. • H{sub c} and M{sub s} are greatest in the combustion method and least in precipitation method.

  20. Thiolate coordination to Fe(II)-porphyrin NO centers.

    Science.gov (United States)

    Praneeth, V K K; Haupt, Erhard; Lehnert, Nicolai

    2005-04-01

    The interaction of the Fe(II)-porphyrin NO model complex [Fe(TPP)(NO)] (1, TPP=tetraphenylporphyrin) with thiophenolate ligands and tetrahydrothiophene is explored both computationally and experimentally. Complex 1 is reacted with substituted thiophenolates and the obtained six-coordinate adducts of type [Fe(TPP)(SR)(NO)](-) are investigated in solution using electron paramagnetic resonance (EPR) spectroscopy. From the obtained g values and (14)N hyperfine pattern of the NO ligand it is concluded that the interaction of the thiophenolates with the Fe(II) center is weak in comparison to the corresponding 1-methylimidazole adduct. The strength of the Fe-S bond is increased when alkylthiolates are used as evidenced by comparison with the published EPR spectra of ferrous NO adducts in cytochromes P450 and P450nor, which have an axial cysteinate ligand. These results are further evaluated by density functional (DFT) calculations. The six-coordinate model complex [Fe(P)(SMe)(NO)](-) (1-SMe; P=porphine ligand used for the calculations) has an interesting electronic structure where NO acts as a medium strong sigma donor and pi acceptor ligand. Compared to the N-donor adducts with 1-methylimidazole (1-MeIm), etc., donation from the pi(h)( *) orbital of NO to Fe(II) is reduced due to the stronger trans effect of the alkylthiolate ligand. This is reflected by the predicted longer Fe-NO bond length and smaller Fe-NO force constant for 1-SMe compared to the 1-MeIm adduct. Therefore, the Fe(II)-porphyrin NO adducts with trans alkylthiolate coordination have to be described as Fe(II)-NO(radical) systems. The N-O stretching frequency of these complexes is predicted below 1600cm(-1) in agreement with the available experimental data. In addition, 1-SMe has a unique spin density distribution where Fe has a negative spin density of -0.26 from the calculations. The implications of this unusual electronic structure for the reactivity of the Fe(II)-NO alkylthiolate adducts as they occur

  1. Moessbauer and X-ray diffraction studies of nanostructured Fe{sub 70}Al{sub 30} powders elaborated by mechanical alloying

    Energy Technology Data Exchange (ETDEWEB)

    Kezrane, M., E-mail: mohamedkezrane@yahoo.fr [LMP2M Laboratory, University of Medea, (26000) (Algeria); Guittoum, A. [Nuclear Research Centre of Algiers, 2 Bd Frantz Fanon, BP 399, Algiers (Algeria); Boukherroub, N.; Lamrani, S. [LMMC, M' hamed Bougara University, Boumerdes, 35000 (Algeria); Sahraoui, T. [Laboratory of Materials and Surface Treatments, LTSM, University of Saad Dahleb Blida, BP. 270 route de Soumaa, Blida (09000) (Algeria)

    2012-09-25

    Highlights: Black-Right-Pointing-Pointer Nanocrystalline Fe{sub 70}Al{sub 30} powders were successfully elaborated by mechanical alloying. Black-Right-Pointing-Pointer The Moessbauer spectra show that from 4 h of milling, a disordered ferromagnetic. Black-Right-Pointing-Pointer Fe{sub 70}Al{sub 30} starts to form and dominates after 36 h. - Abstract: We have studied the effect of milling time on the structural and hyperfine properties of Fe{sub 70}Al{sub 30} compound elaborated by mechanical alloying. The elaboration was performed with a vario-planetary ball mill P4 at different milling times. The milled powders were characterized by X-ray diffraction (XRD) and Moessbauer spectroscopy. From XRD diffraction spectra, we show that the bcc Fe(Al) solid solution was completely formed after 27 h of milling time. When the milling time increases, the lattice parameter increases, whereas the grain size decreases and the mean level of microstrains increases. The analysis of Moessbauer spectra shows that from 4 h of milling, a disordered ferromagnetic Fe{sub 70}Al{sub 30} starts to form and dominates after 36 h.

  2. Crystallization behavior of Fe78Si13B9 metallic glass under high magnetic field

    Institute of Scientific and Technical Information of China (English)

    Yuanfei Yu; Baozhu Liu; Min Qi

    2008-01-01

    The effects of high magnetic field on the crystallization behavior of the Fe78Si13B9 metallic glass ribbon were studied. The samples were isothermal annealed for 30 min under high magnetic field and no field, respectively. Mierostructure transformation during crystallization was identified by X-ray diffraction and transmission electron microscopy. It was found that the crystallizations of Fe78Si13B9 metallic glass processed under different conditions were that the precipitation of dendrite α-Fe(Si) and spherulite (Fe,Si)3B phases forms amorphous matrix and then the metastable (Fe, Si)3B phase transforms into the stable Fe2B phase. The grain size of the crystals is smaller and more homogeneous for the isothermal annealed samples under high magnetic field in comparison with that under no field indicating that the crystallization behavior of Fe78Si13B9 metallic glass is suppressed by high magnetic field.

  3. Hyperfine field on Fe, Rh, Cd and Sn nucleus probes in chromium host

    Directory of Open Access Journals (Sweden)

    S. Sirousi

    2005-03-01

    Full Text Available   The incommensurate spin -density –wave magnetism of Cr has attracted great interest since its discovery via neutron scattering. Although the existence of spin- density –wave has been confirmed by experiment but the calculations which have been carried out have not been able to predict the correct ground state magnetic phase for chromium yet. To predict the magnetic hyperfine field at nucleus of different impurities in Cr host, we calculated the hyperfine field on Cd, Sn, Rh and Fe probes in the first step. Our calculations were performed within the framework of density functional theory, using the full-potential-linearized augmented plane-wave method. We used a supercell constructed from 8 bcc unit cells with impurity concentratin of 6.25 % and to analysise the supercell size effect on different magnetic quantities we repeated our calculation using a supercell with 54 atoms. The result of this effort showed that the magnetic hyperfine field and magnetic moment of nearesrt Cr is very little influenced by the size of supercell, so we can calculate the magnetic hyperfine field if it’s quantity is known in different alloys. we showed that the local properties such as hyperfine field, are calculated with acceptable accuracy by using small supercells. Meanwhile, we studied the structural and magnetic properties of different alloys and showed that the Fe alloy has two defferent magnetic phase.

  4. First principles analysis of lattice dynamics for Fe-based superconductors and entropically-stabilized phases

    Energy Technology Data Exchange (ETDEWEB)

    Hahn, Steven [Iowa State Univ., Ames, IA (United States)

    2012-01-01

    Modern calculations are becoming an essential, complementary tool to inelastic x-ray scattering studies, where x-rays are scattered inelastically to resolve meV phonons. Calculations of the inelastic structure factor for any value of Q assist in both planning the experiment and analyzing the results. Moreover, differences between the measured data and theoretical calculations help identify important new physics driving the properties of novel correlated systems. We have used such calculations to better and more e ciently measure the phonon dispersion and elastic constants of several iron pnictide superconductors. This dissertation describes calculations and measurements at room temperature in the tetragonal phase of CaFe{sub 2}As{sub 2} and LaFeAsO. In both cases, spin-polarized calculations imposing the antiferromagnetic order present in the low-temperature orthorhombic phase dramatically improves the agreement between theory and experiment. This is discussed in terms of the strong antiferromagnetic correlations that are known to persist in the tetragonal phase. In addition, we discuss a relatively new approach called self-consistent ab initio lattice dynamics (SCAILD), which goes beyond the harmonic approximation to include phonon-phonon interactions and produce a temperature-dependent phonon dispersion. We used this technique to study the HCP to BCC transition in beryllium.

  5. Superconductivity in LnFePO (Ln= La, Pr and Nd) single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Baumbach, R E; Hamlin, J J; Shu, L; Zocco, D A; Crisosto, N M; Maple, M B [Department of Physics and Institute for Pure and Applied Physical Sciences, University of California, San Diego, La Jolla, CA 92093 (United States)], E-mail: mbmaple@ucsd.edu

    2009-02-15

    Single crystals of the compounds LaFePO, PrFePO and NdFePO have been prepared by means of a flux growth technique and studied by electrical resistivity, magnetic susceptibility and specific heat measurements. We have found that PrFePO and NdFePO display superconductivity with values of the superconducting critical temperature T{sub c} of 3.2 and 3.1 K, respectively. The effect of annealing on the properties of LaFePO, PrFePO and NdFePO is also reported. The LnFePO (Ln=lanthanide) compounds are isostructural with the LnFeAsO{sub 1-x}F{sub x} compounds that become superconducting with T{sub c} values as high as 55 K for Ln=Sm. A systematic comparison of the occurrence of superconductivity in the series LnFePO and LnFeAsO{sub 1-x}F{sub x} points to a possible difference in the origin of the superconductivity in these two series of compounds.

  6. Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy

    Science.gov (United States)

    Ogata, Hideaki; Krämer, Tobias; Wang, Hongxin; Schilter, David; Pelmenschikov, Vladimir; van Gastel, Maurice; Neese, Frank; Rauchfuss, Thomas B.; Gee, Leland B.; Scott, Aubrey D.; Yoda, Yoshitaka; Tanaka, Yoshihito; Lubitz, Wolfgang; Cramer, Stephen P.

    2015-08-01

    The metabolism of many anaerobes relies on [NiFe]-hydrogenases, whose characterization when bound to substrates has proven non-trivial. Presented here is direct evidence for a hydride bridge in the active site of the 57Fe-labelled fully reduced Ni-R form of Desulfovibrio vulgaris Miyazaki F [NiFe]-hydrogenase. A unique `wagging' mode involving H- motion perpendicular to the Ni(μ-H)57Fe plane was studied using 57Fe-specific nuclear resonance vibrational spectroscopy and density functional theory (DFT) calculations. On Ni(μ-D)57Fe deuteride substitution, this wagging causes a characteristic perturbation of Fe-CO/CN bands. Spectra have been interpreted by comparison with Ni(μ-H/D)57Fe enzyme mimics [(dppe)Ni(μ-pdt)(μ-H/D)57Fe(CO)3]+ and DFT calculations, which collectively indicate a low-spin Ni(II)(μ-H)Fe(II) core for Ni-R, with H- binding Ni more tightly than Fe. The present methodology is also relevant to characterizing Fe-H moieties in other important natural and synthetic catalysts.

  7. MICROSTRUCTURES AND OXIDATION RESISTANCE OF Fe3Al WELD OVERLAY

    Institute of Scientific and Technical Information of China (English)

    X.G.Min; X.Q.Yu; Y.S.Sun; J.R.Sun

    2001-01-01

    Using the Fe3Al electrode through manual arc surfacing (MAS),Fe3Al coatings havebeen deposited on the stainless steel substrate.The microstructures,hardness andoxidation resistance of the weld overlay have been investigated.The results show thatcrack-free overlays can be obtained when pre-heating of the substrate at 500℃ andpostweld heat treatment at 700℃ were used.Elements of Al,Cr,Ni etc.transferredbetween the substrate and the overlay,but this does not influence the microhardnessof the substrate and the Fe3Al overlay.Oxidation tests show that the Fe3Al overlayshave excellent oxidation resistance in comparison with the stainless steel substrate at800℃ and 900℃.

  8. Microstructure, thermodynamics and compressive properties of AlCoCrCuMn-x (x=Fe, Ti) high-entropy alloys

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Zhaoqin, E-mail: wzqpapers@126.com [School of Railway Technology, Lanzhou Jiaotong University, Lanzhou 730010 (China); Wang, Xiaorong [School of Mechatronic Engineering, Lanzhou Jiaotong University, Lanzhou 730010 (China); Yue, Hui [School of Railway Technology, Lanzhou Jiaotong University, Lanzhou 730010 (China); Shi, Guangtian; Wang, Shunhua [School of Mechatronic Engineering, Lanzhou Jiaotong University, Lanzhou 730010 (China)

    2015-03-11

    Two equiatomic high-entropy alloys (HEAs), AlCoCrCuMnFe and AlCoCrCuMnTi, were produced by vacuum arc melting. Their microstructure, thermodynamics and mechanical properties were investigated in as-cast condition. The AlCoCrCuMnFe alloy is comprised of a face centered cubic (FCC) phase and two body centered cubic (BCC) phases, while the AlCoCrCuMnTi alloy consists of the intermetallics-base solid solution (AlCu{sub 2}Mn-like phase) besides a FCC phase and two BCC phases. Through analyzing the thermodynamics of equiatomic multicomponent alloys, two parameters, k{sub n} and φ, were proposed. The parameter k{sub n} is a function of n (n – the number of the components in an alloy system), while φ is defined as a parameter of T{sub sum} over |H{sub sum}| (T{sub sum} – the sum of every elemental melting point in an alloy system, |H{sub sum}| – the sum of mixing enthalpies of different pairs of alloying elements). φ≥1.1/k{sub n} is equivalent to Ω≥1.1 proposed by Yang to predict high entropy stabilized solid solution in equiatomic multicomponent alloys and more convenient to calculate. Compressive properties of the two HEAs together with their hardness have been investigated. Comparing to AlCoCrCuMnFe alloy, AlCoCrCuMnTi alloy has higher Vickers hardness, yield strength and compressive strength, but lower ultimate strain.

  9. Effect of Ce on the structure and hydrogen storage properties of V{sub 55}Ti{sub 22.5}Cr{sub 16.1}Fe{sub 6.4}

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Yigang [School of Materials Science and Engineering, Sichuan University, Chengdu 610064 (China); Chen, Yungui [School of Materials Science and Engineering, Sichuan University, Chengdu 610064 (China)]. E-mail: ygchen60@yahoo.com.cn; Liang, Hao [School of Materials Science and Engineering, Sichuan University, Chengdu 610064 (China); Zhou, Xiaoxiao [School of Materials Science and Engineering, Sichuan University, Chengdu 610064 (China); Wu, Chaoling [School of Materials Science and Engineering, Sichuan University, Chengdu 610064 (China); Tao, Mingda [School of Materials Science and Engineering, Sichuan University, Chengdu 610064 (China)

    2007-02-21

    In this paper, the effect of rare metal element Ce on the microstructure, activation performance and hydrogen storage properties of V{sub 55}Ti{sub 22.5}Cr{sub 16.1}Fe{sub 6.4} BCC alloy were researched by X-ray diffraction analysis (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectrometer (EDS) and pressure-composition-temperature (PCT) measurements. An obvious segregation of Ce happens in the Ce-containing alloys, and the addition of Ce did not change the structure of BCC alloy and the lattice parameter. The activation performance of V{sub 55}Ti{sub 22.5}Cr{sub 16.1}Fe{sub 6.4} is improved greatly by the addition of Ce. The Ce-free alloy cannot absorb hydrogen without being activated under a high temperature, but all Ce-containing alloys can absorb hydrogen rapidly at room-temperature. The absorption and desorption hydrogen capacities and the plateau pressures have no evident change when Ce content increases. Both Ce and CeO{sub 2} were found in the Ce-containing alloys. It was due to the high activation property of Ce, which can react with hydrogen, that the Ce-containing alloys are activated rapidly.

  10. Comparison of two different synthesis methods of perovskites, SrCo0.5FeO3 type, aiming at evaluating their use as membranes for partial oxidation of methane

    Directory of Open Access Journals (Sweden)

    Noronha F.B.

    2004-01-01

    Full Text Available In this work two different synthesis methods of perovskites, SrCo0.5FeO3, were compared: combustion synthesis and oxides mixture aiming at evaluating their use as membranes for partial oxidation of methane. The combustion synthesis method explores an exothermic, generally very fast and self-sustaining chemical reaction between the desired metal salts and a suitable organic fuel, which is ignited at a temperature much lower than the actual phase formation temperature. The oxides mixture are based on a physical mixture of the powder oxides followed by calcination to obtain the desired phase. In order to obtain the membranes, we studied the conformation of bodies and the temperatures of sintering in the two powders synthesized. The powders were analyzed by density and grain size distribution and characterized by X-ray diffraction (XRD and scanning electron microscopy (SEM. After conformation, in cylindrical form, the green bodies were analyzed by density. After sintering at 1150 °C, the membranes were analyzed by density and they were characterized by XRD and SEM. The powder obtained by combustion synthesis shows lower density and fine grains than the other obtained by oxides mixture. The membranes obtained present very different morphology depending on the precursor powder synthesis. The sintered membranes obtained by combustion method also present a very uniform morphology without segregation.

  11. Comparison between MgO and AlO{sub x} barriers in Co{sub 2}Cr{sub 0.6}Fe{sub 0.4}Al-tunnel junctions

    Energy Technology Data Exchange (ETDEWEB)

    Herbort, Christian; Conca, Andres; Jourdan, Martin; Adrian, Hermann [Institut fuer Physik, Johannes Gutenberg Universitaet, Staudinger Weg 7, 55128 Mainz (Germany)

    2007-07-01

    In magnetic tunnel junctions with conventional ferromagnetic electrodes MgO proved to be a superior barrier material concerning the achievable tunnel magnetoresistance effect (TMR). Alternatively, large TMR effects could be obtained by employing novel materials with high spin polarisation. On example for such a material is the Heusler compound Co{sub 2}Cr{sub 0.6}Fe{sub 0.4}Al (CCFA). We compare the TMR effect of CCFA based tunnel junctions with amorphous AlO{sub x} and epitaxial MgO barriers. Whereas we have already optimized junctions with AlO{sub x} barriers and obtained TMR effects which can be associated to a spin polarization of the CCFA>50%, the process of MgO deposition requires further improvement. The interface at the barriers is characterized by in situ RHEED and LEED as well as by STM investigations. It is shown that epitaxial MgO can be grown by rf-magnetron sputtering on epitaxial (100) oriented CCFA thin films. The barrier morphology of AlO{sub x} and MgO is compared by transmission electron microscopy (TEM) and related to the TMR effect. The dependence of the TMR effect on the major preparation parameters is shown.

  12. Formation, Time–Temperature–Transformation curves and magnetic properties of FeCoNbSiBP metallic glasses

    Energy Technology Data Exchange (ETDEWEB)

    Fiore, G., E-mail: gianluca.fiore@unito.it [Dipartimento di Chimica e Centro Superfici ed Interfacce Nanostrutturate (NIS), Università di Torino, Via Pietro Giuria 7, 10125 Torino (Italy); Baricco, M. [Dipartimento di Chimica e Centro Superfici ed Interfacce Nanostrutturate (NIS), Università di Torino, Via Pietro Giuria 7, 10125 Torino (Italy); Martino, L.; Coisson, M.; Tiberto, P.; Vinai, F. [Istituto Nazionale di Ricerca Metrologica (INRIM), Divisione Elettromagnetismo, Strada delle Cacce 91, 10135 Torino (Italy); Battezzati, L. [Dipartimento di Chimica e Centro Superfici ed Interfacce Nanostrutturate (NIS), Università di Torino, Via Pietro Giuria 7, 10125 Torino (Italy)

    2015-01-15

    Highlights: • Primary crystallization of α-Fe(Co, Si) occurs to 2 at.% P addition. • TTT curve obtained for primary crystallization. • Annealed ribbons show reasonable saturation magnetization (1 T) and rather low H{sub c} (5 A/m). - Abstract: Starting from the Fe{sub 52}Co{sub 23}Nb{sub 4}Si{sub 5}B{sub 16} alloy having good soft magnetic properties and tendency to amorphization, the addition of P, a glass former in Fe-based alloys, is explored up to 4 at.%. The alloys were rapidly solidified by means of planar flow casting and have been characterized using scanning electron microscopy (SEM), X-ray diffraction (XRD), differential scanning calorimetry (DSC) and high temperature differential thermal analysis (HT DSC). The crystallization mechanism has been studied as a function of temperature: it involves primary formation of a bcc phase at low P content and becomes eutectic at 4% P. A remarkable achievement are Time–Temperature–Transformation (TTT) diagrams for primary crystallization obtained by DSC. Magnetisation measurements as a function of temperature in parallel with thermal analysis revealed details of the crystallization sequence. The magnetic softness of alloys has been shown with hysteresis cycles. The use of P appears favourable to amorphization, thermal and magnetic properties up to 2 at.%.

  13. AMORPHIZATION IN Nb-M (M=Fe, Co, Ni) BINARY METAL SYSTEMS INDUCED BY ION BEAM ASSISTED DEPOSITION (IBAD)

    Institute of Scientific and Technical Information of China (English)

    F. Pan; F. Zeng; B. Zhao

    2002-01-01

    Ion beam assisted deposition technique (IBAD) was utilized to systematically studyamorphization in binary metal systems of Nb-magnetic element, i.e., Nb-M (M=Fe,Co or Ni). The glass forming range terned as Nb fraction of Nb-Fe system was about34at.% to 56at.%, that of Nb-Co system was about 32at.% to 72at.% and that of Nb-Ni about 20at.% to 80at.%. Similar percolation patterns were found in amorphousalloy films. The fractal dimensions of the percolation patterns approach to 2, whichindicates 2-D layer growth for amorphous phases. It is regarded that the assistedAr+ ion beam duringthe deposition process plays important role for the 2-D layergrowth. Some metastable crystalline phases were obtained in these three systems byIBAD, e.g., bcc supersaturated solid solutions in Nb-Fe and Nb-Co systems, fcc andhcp phases in Nb-Co and Nb-Ni systems. The formation and competing between theamorphous and the metastable crystalline phases were determined by both the phases'thermodynamic states in binary metal systems and kinetics during IBAD process.

  14. Properties of Zr – 12.5 % Nb and Zr – 25 % Nb Alloys with hcp and bcc Lattices: ab-initio Modeling

    Directory of Open Access Journals (Sweden)

    V.O. Kharchenko

    2012-06-01

    Full Text Available Ab-initio calculations of the electronic structure for Zr – 12.5 % Nb and Zr – 25 % Nb alloys are done using density functional theory, method of linearized augmented plane-wave approximation and generalized gradient approximation. The structural and energetic properties, such as the electron densities, densities of states, energetically and X-ray spectra in the case of the hcp and bcc lattices are calculated. Optimal values for the lattice constants are found. The most favorable structure for each studied alloy is defined.

  15. Elastic anomalies in Fe-Cr alloys.

    Science.gov (United States)

    Zhang, Hualei; Wang, Guisheng; Punkkinen, Marko P J; Hertzman, Staffan; Johansson, Börje; Vitos, Levente

    2013-05-15

    Using ab initio alloy theory, we determine the elastic parameters of ferromagnetic and paramagnetic Fe(1-c)Cr(c) (0 ≤ c ≤ 1) alloys in the body centered cubic crystallographic phase. Comparison with the experimental data demonstrates that the employed theoretical approach accurately describes the observed composition dependence of the polycrystalline elastic moduli. The predicted single-crystal elastic constants follow complex anomalous trends, which are shown to originate from the interplay between magnetic and chemical effects. The nonmonotonic composition dependence of the elastic parameters has marked implications on the micro-mechanical properties of ferrite stainless steels. PMID:23604218

  16. Electron Microscopic Study on the Suction Cast In Situ Ti-Fe-Sn Ultrafine Composites

    Science.gov (United States)

    Samal, Sumanta; Mondal, Barnali; Biswas, Krishanu; Govind

    2013-01-01

    The current investigation reports detailed study on the microstructural evolution in the suction cast hypereutectic Ti71Fe29- x Sn x alloys during Sn addition with x = 0, 2, 2.5, 3, 3.85, 4.5, 6, and 10 at. pct and the solidification of these ternary alloys using SEM and TEM. These alloys have been prepared by melting high-purity elements using vacuum arc melting furnace under high-purity argon atmosphere. This was followed by suction casting these alloys in the water-cooled split Cu molds of diameters, ϕ = 1 and 3 mm, under argon atmosphere. The results indicate the formation of binary eutectic between bcc solid solution β-Ti and B2 FeTi in all alloys. β-Ti undergoes eutectoid transformation, β-Ti → α-Ti + FeTi, during subsequent solid-state cooling, leading to formation of hcp α-Ti and FeTi. For alloys x < 2, the primary FeTi forms from the liquid before the formation of eutectic with minute scale Ti3Sn phase. For alloys with 2 ≥ x ≤ 10, the liquid is found to undergo ternary quasi-peritectic reaction with primary Ti3Sn, L+Ti3Sn → β-Ti+FeTi, leading to formation of another kind of FeTi. In all the other alloy compositions (3.85 ≥ x ≤ 10), Ti3Sn and FeTi dendrites are observed in the suction cast alloys with profuse amount of Ti3Sn being formed for alloys with x ≥ 4.5. The current study conclusively proves that the liquid undergoes ternary quasi-peritectic reaction involving four phases, L + Ti3Sn → β-Ti + FeTi, which lies at the invariant point Ti69.2±0.8Fe27.4±0.7Sn3.4±0.2 (denoted by P). Below P, there is one univariant reaction, i.e., L → β-Ti + FeTi for all alloy compositions, whereas above P, liquid undergoes one of the univariant reactions, i.e., L + β-Ti → Ti3Sn (Sn = 2, 2.5, 3, and 4.5 at. pct) or L + FeTi → Ti3Sn for alloys (Sn = 6, 10 at. pct). For alloy with Sn = 3.85 at. pct, the ternary quasi-peritectic reaction is co-operated by two monovariant eutectic reactions, i.e., L → β-Ti + FeTi below P and L → Fe

  17. Study of the oxidation of Fe-Cr alloys at high temperatures; Estudo da oxidacao de ligas Fe-Cr a altas temperaturas

    Energy Technology Data Exchange (ETDEWEB)

    Carneiro, J.F.; Sabioni, A.C.S. [Universidade Federal de Ouro Preto (LDM/DF/UFOP), MG (Brazil). Dept. de Fisica. Lab. de Difusao em Materiais; Trindade, V.B. [Universidade Federal de Ouro Preto (DEMM/UFOP), MG (Brazil). Dept. de Engenharia Metalurgica e de Materiais; Ji, V. [Laboratoire d' Etude des Materiaux Hors-Equilibre (LEMHE), Orsay (France)

    2010-07-01

    The high temperature oxidation behavior of Fe-1.5%Cr, Fe-5.0%Cr, Fe-10%Cr and Fe- 15%Cr model alloys were investigated from 700 to 850 deg C, in air atmosphere. The oxidation treatments were performed in a thermobalance with a sensitivity of 1{mu}g. The oxide films grown by oxidation of the alloys were characterized by scanning electronic microscopy (SEM), energy dispersive X-ray spectroscopy (EDS) and X-ray diffraction (XRD). The oxide films are Fe-Cr spinels with variable composition depending on the alloy composition. For all conditions studied, the oxidation kinetics of these alloys follow a parabolic law. The comparison of the oxidation rates of the four alloys, at 700 deg C, shows that the parabolic oxidation constants decrease from 1.96x10{sup -9}g{sup 2}.cm{sup -4}.s{sup -1}, for the alloy Fe-1.5% Cr, to 1.18 x 10-14g{sup 2}.cm{sup -4}.s{sup -1} for the alloy Fe-15% Cr. Comparative analysis of the oxidation behavior of the Fe-10%Cr and Fe-15%Cr alloys, between 700 and 850 deg C, shows that the oxidation rates of these alloys are comparable to 800 deg C, above this temperature the Fe-10%Cr alloy shows lower resistance to oxidation. (author)

  18. Magnetic interactions and spin configuration in FeRh and Fe/FeRh systems

    Energy Technology Data Exchange (ETDEWEB)

    Kuncser, V. E-mail: kuncser@alpha2.infim.ro; Keune, W.; Sahoo, B.; Duman, E.; Acet, M.; Radu, F.; Valeanu, M.; Crisan, O.; Filoti, G

    2004-05-01

    The magnetic interactions and the Fe spin structure have been studied in Fe(6 nm)/FeRh systems by magnetometry, magneto-optic Kerr effect and conversion electron Moessbauer spectroscopy. A spin-flop coupling mechanism, with the interfacial spins of the ferromagnetic phase perpendicular to the spins of the antiferromagnetic phase was experimentally proved.

  19. Microstructure and Magnetic Properties in Fe61Co9- x Zr8Mo5W x B17 (0 ≤ x ≤ 3) Glasses and Glass-Matrix Composites

    Science.gov (United States)

    Wang, W.-M.; Zhang, W. X.; Gebert, A.; Roth, S.; Mickel, C.; Schultz, L.

    2009-03-01

    By systematically investigating the Fe61Co9- x Zr8Mo5W x B17 (0 ≤ x ≤ 3) melt-spun ribbons and copper-mold cast cylinders with 2-mm diameter, we attempt to discover the effect of tungsten on the microstructure and magnetic properties of the Fe-based glass formers. It was found that all as-spun ribbons are fully amorphous and their characteristic distance δ a has an increasing tendency with tungsten content ( c W). The precipitates in the as-cast cylinders change from the ferromagnetic phases (Fe23Zr6 + Fe2Zr + Fe2B + Fe8B) plus α-Fe to the nonmagnetic phases (ZrB12 + W2B5) plus α-Fe with increasing c W. The averaged characteristic distance δ c of the precipitates formed in the casting and annealing processes increases with c W, consistent with the δ a of the ribbons. The temperature and heat of the first crystallization for the as-prepared ribbons and cylinders ( T p1 and Δ H 1) also increase with c W. The magnetization and Curie temperature of the as-prepared ribbons and cylinders decrease with c W, while the coercivity of the as-prepared samples is obviously dependent on the volume fraction of the precipitates formed in the casting process (CP). These results indicate that tungsten can tune the fractions of the face-centered-cubic/random-close-packed (fcc/rcp) and body-centered-cubic (bcc) Fe-rich structural units in the undercooled melts of the Fe-based glasses.

  20. PENGARUH PEMBERIAN FeCl3 TERHADAP PERTUMBUHAN Chaetoceros calcitrans

    Directory of Open Access Journals (Sweden)

    Cahya Laila Oktaviana Putri

    2009-04-01

    Full Text Available Besi termasuk unsur yang esensial bagi makhluk hidup. Pada tumbuhan termasuk algae, besi berperan sebagai penyusun sitokrom dan klorofil. Selain itu, besi juga berperan dalam sistem enzim dan transfer elektron pada proses fotosintesis. Namun, belum diketahui konsentrasi yang tepat untuk pengunaannya oleh algae sehingga diperlukan penelitian yang dapat mengetahui konsentrasi pemakaian FeCl3 untuk perkembangan algae terutama untuk C. calcitrans. Tujuan dari penelitian ini adalah untuk mengetahui pengaruh pemberian FeCl3 terhadap kepadatan C. calcitran sehingga dapat mengetahui konsentrasi FeCl3 yang paling baik terhadap kepadatan C. calcitran. Serta untuk Mengetahui kepadatan C. calcitran berdasarkan hari. Penelitian ini diawali dengan menyetock C. calcitran hingga kepadatan 400 ribu sel/ml kemudian dilanjutkan dengan mengkultur C. calcitran pada toples yang telah dibuat sama parameternya kecuali pemberian FeCl3 sesuai dengan perlakuan. Untuk menganalisa pengaruh pemberian FeCl3 pada konsentrasi yang bebeda terhadap kepadatan C. calcitrans digunakan analisa sidik ragam (ANOVA dua langkah dengan bantuan software SPSS 12 dan dilakukan uji lanjut Tukey (Multiple Comparisons untuk melihat perlakuan yang berbeda dengan membandingkan berbagai hasil perlakuan. Pada konsentrasi FeCl3 0 mg/l berbeda nyata (P<0,05 sedangkan konsentrai FeCl3 0,02 mg/l, 0,2  mg/l, 2 mg/l berbeda signifikan terhadap kepadatan C. calcitrans sehingga hanya konsentrasi FeCl3 0 mg/l yang mempengaruhi kepadatan C. calcitrans. Ini disebabkan karena pemberian konsentrasi terlalu sedikit dan selisih konsentrasi yang kecil sehingga tidak mempengaruhi kepadatan C. calcitrans. Sedangkan untuk hari  diperoleh hari ke-1 dan ke-7 merupakan hari yang signifikan terhadap kepadatan C. calcitrans.  Kata Kunci : Chaetoceros calcitrans, FeCl3 dan kepadatan

  1. FeGa/MgO/Fe/GaAs(001) magnetic tunnel junction: Growth and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Gobaut, B., E-mail: benoit.gobaut@elettra.eu [Sincrotrone Trieste S.C.p.A., S.S. 14-km 163.5, Area Science Park, 34012 Trieste (Italy); Ciprian, R.; Salles, B.R.; Krizmancic, D. [Laboratorio TASC, IOM-CNR, S.S. 14-km 163.5, Basovizza, 34149 Trieste (Italy); Rossi, G. [Laboratorio TASC, IOM-CNR, S.S. 14-km 163.5, Basovizza, 34149 Trieste (Italy); Dipartimento di Fisica, Università di Milano, via Celoria 16, 20133 Milano (Italy); Panaccione, G. [Laboratorio TASC, IOM-CNR, S.S. 14-km 163.5, Basovizza, 34149 Trieste (Italy); Eddrief, M.; Marangolo, M. [Sorbonne Universites, UPMC Univ Paris 06, UMR 7588, INSP, 4 place Jussieu, 75005 Paris (France); CNRS, UMR 7588, Institut des NanoSciences de Paris, 4 place Jussieu, 75005 Paris (France); Torelli, P. [Laboratorio TASC, IOM-CNR, S.S. 14-km 163.5, Basovizza, 34149 Trieste (Italy)

    2015-06-01

    Research on spintronics and on multiferroics leads now to the possibility of combining the properties of these materials in order to develop new functional devices. Here we report the integration of a layer of magnetostrictive material into a magnetic tunnel junction. A FeGa/MgO/Fe heterostructure has been grown on a GaAs(001) substrate by molecular beam epitaxy (MBE) and studied by X-ray magnetic circular dichroism (XMCD). The comparison between magneto optical Kerr effect (MOKE) measurements and hysteresis performed in total electron yield allowed distinguishing the ferromagnetic hysteresis loop of the FeGa top layer from that of the Fe buried layer, evidencing a different switching field of the two layers. This observation indicates an absence of magnetic coupling between the two ferromagnetic layers despite the thickness of the MgO barrier of only 2.5 nm. The in-plane magnetic anisotropy has also been investigated. Overall results show the good quality of the heterostructure and the general feasibility of such a device using magnetostrictive materials in magnetic tunnel junction.

  2. 平衡计酬卡(BCC)的落地与实施--关于高校试行平衡计酬卡的思考%The implementation of BCC--think about trial balance payment CARDS in colleges and universities

    Institute of Scientific and Technical Information of China (English)

    江燕

    2015-01-01

    The balance payment card (BCC) is a kind of compensation strategy management tool. This paper is to review the main ideas of the balanced scorecard and balance payment card, on the basis of trying to further explore the BCC and BSC in the integration of design, import, and fall to the ground.%平衡计酬卡(BCC)是一种薪酬战略管理工具。本文主要在回顾平衡计分卡和平衡计酬卡的主要思想的基础上,试图进一步探索高校内BCC与BSC的整合设计、导入及落地问题。

  3. Effect of Cr on Microstructure and Properties of a Series of AlTiCr x FeCoNiCu High-Entropy Alloys

    Science.gov (United States)

    Li, Anmin; Ma, Ding; Zheng, Qifeng

    2014-04-01

    A series of AlTiCr x FeCoNiCu ( x: molar ratio, x = 0.5, 1.0, 1.5, 2.0, 2.5) high-entropy alloys (HEAs) were prepared by vacuum arc furnace. These alloys consist of α-phase, β-phase, and γ-phase. These phases are solid solutions. The structure of α-phase and γ-phase is face-centered cubic structure and that of β-phase is body-centered cubic (BCC) structure. There are four typical cast organizations in these alloys such as petal organization (α-phase), chrysanthemum organization (α-phase + β-phase), dendrite (β-phase), and inter-dendrite (γ-phase). The solidification mode of these alloys is affected by Chromium. If γ-phase is not considered, AlTiCr0.5FeCoNiCu and AlTiCrFeCoNiCu belong to hypoeutectic alloys; AlTiCr1.5FeCoNiCu, AlTiCr2.0FeCoNiCu, and AlTiCr2.5FeCoNiCu belong to hypereutectic alloys. The cast organizations of these alloys consist of pro-eutectic phase and eutectic structure (α + β). Compact eutectic structure and a certain amount of fine β-phase with uniform distribution are useful to improve the microhardness of the HEAs. More γ-phase and the microstructure with similar volume ratio values of α-phase and β-phase improve the compressive strength and toughness of these alloys. The compressive fracture of the series of AlTiCr x FeCoNiCu HEAs shows brittle characteristics, suggesting that these HEAs are brittle materials.

  4. Magnetic properties of ball-milled Fe{sub 0.6}Mn{sub 0.1}Al{sub 0.3} alloys

    Energy Technology Data Exchange (ETDEWEB)

    Rebolledo, A.F. [Insituto de Magnetismo Aplicado, P.O. Box 155, 28230 Las Rozas (Madrid) (Spain); Romero, J.J. [Insituto de Magnetismo Aplicado, P.O. Box 155, 28230 Las Rozas (Madrid) (Spain)]. E-mail: juanjromero@adif.es; Cuadrado, R. [Insituto de Magnetismo Aplicado, P.O. Box 155, 28230 Las Rozas (Madrid) (Spain); Gonzalez, J.M. [Insituto de Magnetismo Aplicado, P.O. Box 155, 28230 Las Rozas (Madrid) (Spain); Instittuo de Ciencia de Materiales de Madrid, CSIC, C/Sor Juana Ines de la Cruz s/n, 28049 Madrid (Spain); Pigazo, F. [Instittuo de Ciencia de Materiales de Madrid, CSIC, C/Sor Juana Ines de la Cruz s/n, 28049 Madrid (Spain); Palomares, F.J. [Instittuo de Ciencia de Materiales de Madrid, CSIC, C/Sor Juana Ines de la Cruz s/n, 28049 Madrid (Spain); Medina, M.H. [Departamento de Fisica, Universidad Tecnologica de Pereira, La Julita, A. A. 097, Pereira (Colombia); Perez Alcazar, G.A. [Insituto de Magnetismo Aplicado, P.O. Box 155, 28230 Las Rozas (Madrid) (Spain); Depto. de Fisica, edificio 230, Universidad del Valle, A.A. 25360 Cali (Colombia)

    2007-09-15

    The FeMnAl-disordered alloy system exhibits, depending on the composition and the temperature, a rich variety of magnetic phases including the occurrence of ferromagnetism, antiferromagnetism, paramagnetism and spin-glass and reentrant spin glass behaviors. These latter phases result from the presence of atomic disorder and magnetic dilution and from the competing exchange interactions taking place between an Fe atom and its Mn and Fe first neighbors. The use of mechanical alloying in order to prepare these alloys is specially interesting since it allows to introduce in a progressive way large amounts of disorder. In this work, we describe the evolution with the milling time of the temperature dependence of the magnetic properties of mechanically alloyed Fe{sub 0.6}Mn{sub 0.1}Al{sub 0.3} samples. The materials were prepared in a planetary ball mill using a balls-to-powder mass ratio of 15:1 and pure (99.95 at%) Fe, Mn and Al powders for times up to 19 h. The X-rays diffraction (XRD) spectra show the coexistence of three phases at short milling times. For milling times over 6 h, only the FeMnAl ternary alloy BCC phase is observed. Moesbauer spectroscopy reveals the complete formation of the FeMnAl alloy after 9 h milling time. The magnetic characterization showed that all the samples were ferromagnetic at room temperature with coercivities decreasing from 105 Oe (3 h milled sample) down to 5 Oe in the case of the sample milled for 19 h.

  5. Exchange bias effect in Fe films deposited on Si(100) substrates

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Wenhong; Takano, Fumiyoshi; Takenaka, Masato; Akinaga, Hiro [Nanotechnology Research Institute (NRI), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan); Ofuchi, Hironori [Japan Synchrotron Radiation Research Institute (JASRI), 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo (Japan)

    2007-12-15

    The crystal structure and exchange bias effect in Fe films deposited on Si(100) substrates have been investigated. X-ray diffraction and fluorescence-extended X-ray absorption fine structure measurements reveal that the as-deoposited Fe films are polycrystalline with a preferred (110) texture. In addition, we observe a shift in the magnetic hysteresis loop of Fe films deposited on Si(100) where there is existance of a thin oxidized layer. By comparison, for Fe film deposited on Si(100) lacking the oxidized layer, it does not exhibit any features of shift in the magnetic hysteresis loop. We postulate the effect results from a coupling between the ferromagnetic Fe film and the antiferromagnetic Fe oxide that forms spontaneously in the interface. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  6. Microstructural analysis and oxidation behavior of laser-processed Fe-Cr-Al-Y alloy coatings

    International Nuclear Information System (INIS)

    Dense crack-free coatings of Fe-Cr-Al-Y quaternary alloy were produced on stainless steel 316L substrates using a continuous wave Nd-YAG solid-state laser coupled with a fiber optic beam delivery system. Experiments were performed at a laser power between 0.6 and 2.4 kW, process speed in the range 0.053 to 0.423 cm/s, powder feed rate fixed at 0.083 g/s, and focused multimode laser beam with a diameter of 0.5 cm. Various microanalysis techniques demonstrated that the coatings were metallurgically bonded to the substrate and possessed thicknesses between 0.35 and 4.64 mm, refined columnar microstructures with grain sizes of 15 to 150 microm, increased concentration of key alloying elements, and appreciably high microhardness up to 409 kg/mm2. The laser-processed microstructures comprised a body-centered cubic (bcc) ferrite (α phase) crystal structure with a relatively large lattice parameter compared to α-Fe due to the enhanced dissolution of varying amounts of Cr, Al, Ni, and Y, depending on the dilution from the substrate material. Oxidation tests conducted in air at temperatures of 1,100 C to 1,200 C for 95 hours revealed the formation of an approximately 5-microm-thick dense α-Al2O3 oxide scale of a rhombohedral (hexagonal) crystal structure. The obtained results demonstrate that Fe-Cr-Al-Y alloy coatings exhibiting fine-grained hard microstructures, high-temperature oxidation resistance, and strong adherence to stainless steel can be developed by means of laser processing

  7. The Effect of Crystal Face of Fe2O3 on the Electrochemical Performance for Lithium-ion Batteries

    Science.gov (United States)

    Chen, Minmin; Zhao, Enyue; Yan, Qingbo; Hu, Zhongbo; Xiao, Xiaoling; Chen, Dongfeng

    2016-07-01

    Fe2O3 nanorods exposing (001) and (010) plane as well as Fe2O3 nanosheets exposing (001) plane have been successfully synthesized. Fe2O3 nanosheets exhibit better cycle performance and rate capabilities than that of Fe2O3 nanorods. The discharge capacity of Fe2O3 nanosheets can stabilize at 865 mAh/g at the rate of 0.2 C (1C = 1000 mA/g) and 570 mAh/g at the rate of 1.2 C after 80 cycles, which increased by 90% and 79% compared with 456 mAh/g and 318 mAh/g of Fe2O3 nanorods. In comparison with (010) plane, the (001) plane of hematite possesses larger packing density of Fe3+ and O2‑, which is responsible for the superior electrochemical performances of Fe2O3 nanosheets than that of Fe2O3 nanorods. In addition, potentiostatic intermittent titration (PITT) results show the diffusion coefficients of Li+ (DLi) of Fe2O3 nanosheets is higher than that of Fe2O3 nanorods. The higher diffusion coefficients of Li+ is favorable for the excellent lithium-storage capabilities and rate capability of Fe2O3 nanosheets. Inspired by our results, we can design and synthesize Fe2O3 or other electrodes with high performances according to their structure features in future.

  8. The Effect of Crystal Face of Fe2O3 on the Electrochemical Performance for Lithium-ion Batteries

    Science.gov (United States)

    Chen, Minmin; Zhao, Enyue; Yan, Qingbo; Hu, Zhongbo; Xiao, Xiaoling; Chen, Dongfeng

    2016-01-01

    Fe2O3 nanorods exposing (001) and (010) plane as well as Fe2O3 nanosheets exposing (001) plane have been successfully synthesized. Fe2O3 nanosheets exhibit better cycle performance and rate capabilities than that of Fe2O3 nanorods. The discharge capacity of Fe2O3 nanosheets can stabilize at 865 mAh/g at the rate of 0.2 C (1C = 1000 mA/g) and 570 mAh/g at the rate of 1.2 C after 80 cycles, which increased by 90% and 79% compared with 456 mAh/g and 318 mAh/g of Fe2O3 nanorods. In comparison with (010) plane, the (001) plane of hematite possesses larger packing density of Fe3+ and O2−, which is responsible for the superior electrochemical performances of Fe2O3 nanosheets than that of Fe2O3 nanorods. In addition, potentiostatic intermittent titration (PITT) results show the diffusion coefficients of Li+ (DLi) of Fe2O3 nanosheets is higher than that of Fe2O3 nanorods. The higher diffusion coefficients of Li+ is favorable for the excellent lithium-storage capabilities and rate capability of Fe2O3 nanosheets. Inspired by our results, we can design and synthesize Fe2O3 or other electrodes with high performances according to their structure features in future. PMID:27380891

  9. Powder metallurgy and mechanical alloying effects on the formation of thermally induced martensite in an FeMnSiCrNi SMA

    Directory of Open Access Journals (Sweden)

    Pricop Bogdan

    2015-01-01

    Full Text Available By ingot metallurgy (IM, melting, alloying and casting, powder metallurgy (PM, using as-blended elemental powders and mechanical alloying (MA of 50 % of particle volume, three types of FeMnSiCrNi shape memory alloy (SMA specimens were fabricated, respectively. After specimen thickness reduction by hot rolling, solution treatments were applied, at 973 and 1273 K, to thermally induce martensite. The resulting specimens were analysed by X-ray diffraction (XRD and scanning electron microscopy (SEM, in order to reveal the presence of ε (hexagonal close-packed, hcp and α’ (body centred cubic, bcc thermally induced martensites. The reversion of thermally induced martensites, to γ (face centred cubic, fcc austenite, during heating, was confirmed by dynamic mechanical analysis (DMA, which emphasized marked increases of storage modulus and obvious internal friction maxima on DMA thermograms. The results proved that the increase of porosity degree, after PM processing, increased internal friction, while MA enhanced crystallinity degree.

  10. BCC_AGCM2.1对中国东部地区云辐射特征模拟的偏差分析%Analysis of the biases in the cloud radiative feature simulations over eastern China as done by the BCC_AGCM2.1

    Institute of Scientific and Technical Information of China (English)

    张祎; 王在志; 宇如聪

    2012-01-01

    The cloud radiative features over eastern China simulated by the general circulation model (BCC_AGCM2. 1), which is developed at National Climate Center, China Meteorological Administration (CMA), are evaluated based on the observational and reanalysis data. The reasons for biases are analyzed in this paper. As for the climatological mean pattern, the results indicate that BCC_AGCM2. 1 can basically reproduce the maxima center of stratiform cloud. The features of maximum cloud fractions in winter and minimum cloud fractions in summer are all reasonably reproduced, and the simulated cloud radiative forcing also has the corresponding features. On the other hand, the model can simulate the similar interaction processes between the cloud radiative forcing and the surface temperature to observations, namely the stratiform cloud increasing and negative net cloud forcing strengthening during the cooling period and the opposite evolution during the warming period. However, model systematically underestimates the continental stratiform clouds (especially in cold seasons), weakening the short wave cloud forcing. The reasons causing the stratiform cloud bias lie mainly in the evidently weakening of the southerly flow at the lower troposphere over southwest China and the shortage of land-atmosphere latent heat. The weakening of southerly flow drives the low level divergence and vertical motions to go against the formation of mid-level cloud. The weakening of the southerly flow is also unfavorable to the water vapor transportation from the ocean to the southwest area. Along with the discrepancy of surface upward latent heat in the model, these two aspects all result in the water vapor shortage and lower relative humidity at the lower troposphere over southwest area, which obstruct the formation and development of stratiform cloud. The shortage of water vapor further leads to the weakening of the cloud radiative forcing-surface temperature feedback in the case of cold anomaly

  11. Microstructure evolution and magnetic properties of FeB/Pt multilayers and FeBPt composite films

    Energy Technology Data Exchange (ETDEWEB)

    Su, Hao; Schwarm, Samuel C.; Gupta, Subhadra, E-mail: sgupta@eng.ua.edu [Center for Materials for Information Technology (MINT) The University of Alabama, Tuscaloosa, Alabama 35487 (United States); Department of Metallurgical and Materials Engineering The University of Alabama, Tuscaloosa, Alabama 35487 (United States); UA Micro-Fabrication Facility (MFF) The University of Alabama, Tuscaloosa, Alabama 35487 (United States); Martens, Richard L. [Central Analytical Facility (CAF), The University of Alabama, Tuscaloosa, Alabama 35487 (United States)

    2014-05-07

    Comparisons of microstructural evolution and magnetic properties were made of a FeB12/Pt10/[FeB1.2/Pt1]{sub 15}/Ta5 nm multilayered structure with a FeB12/Pt10/FeBPt33/Ta5 nm co-deposited structure. The Ta capping layer was used to protect the films from oxidation. Both these samples were sputtered in the same planetary deposition system onto thermally oxidized silicon substrates. They both represent layer-by-layer deposition, with the second type of deposition having atomically fine layers, more than an order of magnitude finer than the first type. The samples were annealed at a range of times, temperatures, and vacuum conditions. X-ray diffraction (XRD), transmission electron microscopy, and alternating gradient magnetometry were employed to characterize the structural and magnetic properties, respectively. Significant differences were observed between the two types of structures. A maximum coercivity of 8.9 kOe was seen for the atomically fine multilayer, about 10% more than that for the coarse multilayer. XRD analysis confirmed that both the coarse and fine multilayers were in the L1{sub 0} phase after annealing. Our results indicate that the co-deposited film, which is really composed of atomically fine multilayers, is superior to the coarse multilayered FeB/Pt for the formation of L1{sub 0}-phase FePt.

  12. Reductive biotransformation of Fe in shale limestone saprolite containing Fe(III) oxides and Fe(II)/Fe(III) phyllosilicates

    Science.gov (United States)

    Kukkadapu, Ravi K.; Zachara, John M.; Fredrickson, James K.; McKinley, James P.; Kennedy, David W.; Smith, Steven C.; Dong, Hailiang

    2006-07-01

    A influenced by AQDS. Biogenic Fe(II) resulting from phyllosilicate Fe(III) reduction remained in a layer-silicate environment that displayed enhanced solubility in weak acid. The mineralogic nature of the goethite biotransformation product was not determined. Chemical and cryogenic Mössbauer measurements, however, indicated that the transformation product was not siderite, green rust, magnetite, Fe(OH) 2, or Fe(II) adsorbed on phyllosilicate or bacterial surfaces. Several lines of evidence suggested that biogenic Fe(II) existed as surface associated phase on the residual goethite, and/or as a Fe(II)-Al coprecipitate. Sediment aggregation and mineral physical and/or chemical factors were demonstrated to play a major role on the nature and location of the biotransformation reaction and its products.

  13. Missing Fe: hydrogenated iron nanoparticles

    CERN Document Server

    Bilalbegovic, G; Mohacek-Grosev, V

    2016-01-01

    Although it was found that the FeH lines exist in the spectra of some stars, none of the spectral features in the ISM have been assigned to this molecule. We suggest that iron atoms interact with hydrogen and produce Fe-H nanoparticles which sometimes contain many H atoms. We calculate infrared spectra of hydrogenated iron nanoparticles using density functional theory methods and find broad, overlapping bands. Desorption of H2 could induce spinning of these small Fe-H dust grains. Some of hydrogenated iron nanoparticles posses magnetic and electric moments and should interact with electromagnetic fields in the ISM. Fe_nH_m nanoparticles could contribute to the polarization of the ISM and the anomalous microwave emission. We discuss the conditions required to form FeH and Fe_nH_m in the ISM.

  14. [FeFe]-hydrogenase oxygen inactivation is initiated at the H cluster 2Fe subcluster.

    Science.gov (United States)

    Swanson, Kevin D; Ratzloff, Michael W; Mulder, David W; Artz, Jacob H; Ghose, Shourjo; Hoffman, Andrew; White, Spencer; Zadvornyy, Oleg A; Broderick, Joan B; Bothner, Brian; King, Paul W; Peters, John W

    2015-02-11

    The [FeFe]-hydrogenase catalytic site H cluster is a complex iron sulfur cofactor that is sensitive to oxygen (O2). The O2 sensitivity is a significant barrier for production of hydrogen as an energy source in water-splitting, oxygenic systems. Oxygen reacts directly with the H cluster, which results in rapid enzyme inactivation and eventual degradation. To investigate the progression of O2-dependent [FeFe]-hydrogenase inactivation and the process of H cluster degradation, the highly O2-sensitive [FeFe]-hydrogenase HydA1 from the green algae Chlamydomonas reinhardtii was exposed to defined concentrations of O2 while monitoring the loss of activity and accompanying changes in H cluster spectroscopic properties. The results indicate that H cluster degradation proceeds through a series of reactions, the extent of which depend on the initial enzyme reduction/oxidation state. The degradation process begins with O2 interacting and reacting with the 2Fe subcluster, leading to degradation of the 2Fe subcluster and leaving an inactive [4Fe-4S] subcluster state. This final inactive degradation product could be reactivated in vitro by incubation with 2Fe subcluster maturation machinery, specifically HydF(EG), which was observed by recovery of enzyme activity. PMID:25579778

  15. Large Scale DD Simulation Results for Crystal Plasticity Parameters in Fe-Cr And Fe-Ni Systems

    Energy Technology Data Exchange (ETDEWEB)

    Zbib, Hussein M.; Li, Dongsheng; Sun, Xin; Khaleel, Mohammad A.

    2012-04-30

    The development of viable nuclear energy source depends on ensuring structural materials integrity. Structural materials in nuclear reactors will operate in harsh radiation conditions coupled with high level hydrogen and helium production, as well as formation of high density of point defects and defect clusters, and thus will experience severe degradation of mechanical properties. Therefore, the main objective of this work is to develop a capability that predicts aging behavior and in-service lifetime of nuclear reactor components and, thus provide an instrumental tool for tailoring materials design and development for application in future nuclear reactor technologies. Towards this end goal, the long term effort is to develop a physically based multiscale modeling hierarchy, validated and verified, to address outstanding questions regarding the effects of irradiation on materials microstructure and mechanical properties during extended service in the fission and fusion environments. The focus of the current investigation is on modern steels for use in nuclear reactors including high strength ferritic-martensitic steels (Fe-Cr-Ni alloys). The effort is to develop a predicative capability for the influence of irradiation on mechanical behavior. Irradiation hardening is related to structural information crossing different length scales, such as composition, dislocation, and crystal orientation distribution. To predict effective hardening, the influence factors along different length scales should be considered. Therefore, a hierarchical upscaling methodology is implemented in this work in which relevant information is passed between models at three scales, namely, from molecular dynamics to dislocation dynamics to dislocation-based crystal plasticity. The molecular dynamics (MD) was used to predict the dislocation mobility in body centered cubic (bcc) Fe and its Ni and Cr alloys. The results are then passed on to dislocation dynamics to predict the critical resolved

  16. Long term simulation of point defect cluster size distributions from atomic displacement cascades in Fe{sub 70}Cr{sub 20}Ni{sub 10}

    Energy Technology Data Exchange (ETDEWEB)

    Souidi, A., E-mail: aek_souidi@yahoo.fr [Université Dr. Tahar Moulay de Saida, Faculté des Sciences, Département de physique, En-nasr BP138, Saida 20000 (Algeria); Hou, M. [Université Libre de Bruxelles, Faculté des Sciences, CP 223, Bd du Triomphe, B-1050 Bruxelles (Belgium); Becquart, C.S. [Unité Matériaux et Transformations (UMET), UMR 8207 Université Lille-1, F-59655 Villeneuve d’Ascq Cédex (France); Domain, C. [EDF-R& D Département MMC, Les renardières, F-77818 Moret sur Loing Cédex (France); De Backer, A. [CCFE, Culham Centre for Fusion Energy, Abingdon (United Kingdom)

    2015-06-01

    We have used an Object Kinetic Monte Carlo (OKMC) model to simulate the long term evolution of the primary damage in Fe{sub 70}Cr{sub 20}Ni{sub 10} alloys. The mean number of Frenkel pairs created by different Primary Knocked on Atoms (PKA) was estimated by Molecular Dynamics using a ternary EAM potential developed in the framework of the PERFORM-60 European project. This number was then used to obtain the vacancy–interstitial recombination distance required in the calculation of displacement cascades in the Binary Collision Approximation (BCA) with code MARLOWE (Robinson, 1989). The BCA cascades have been generated in the 10–100 keV range with the MARLOWE code and two different screened Coulomb potentials, namely, the Molière approximation to the Thomas–Fermi potential and the so-called “Universal” potential by Ziegler, Biersack and Littmark (ZBL). These cascades have been used as input to the OKMC code LAKIMOCA (Domain et al., 2004), with a set of parameters for describing the mobility of point defect clusters based on ab initio calculations and experimental data. The cluster size distributions have been estimated for irradiation doses of 0.1 and 1 dpa, and a dose rate of 10{sup −7} dpa/s at 600 K. We demonstrate that, like in the case of BCC iron, cluster size distributions in the long term are independent of the cascade energy and that the recursive cascade model suggested for BCC iron in Souidi et al. (2011) also applies to FCC Fe{sub 70}Cr{sub 20}Ni{sub 10.} The results also show that the influence of the BCA potential is sizeable but the qualitative correspondence in the predicted long term evolution is excellent.

  17. Biocompatible polyurethane/thiacalix[4]arenes functionalized Fe3O4 magnetic nanocomposites: Synthesis and properties.

    Science.gov (United States)

    Mohammadi, Abbas; Barikani, Mehdi; Lakouraj, Moslem Mansour

    2016-09-01

    In this study, a series of magnetic polyurethane/Fe3O4 elastomer nanocomposites were prepared by covalently embedding novel thiacalix[4]arenes (TC4As) functionalized Fe3O4 nanoparticles (TC4As-Fe3O4) which contain macrocycles with reactive hydroxyl groups. Surface functionalization of Fe3O4 nanoparticles with TC4As macrocycles as unique reactive surface modifier not only gives specific characteristics to Fe3O4 nanoparticles but also improves the interphase interaction between nanoparticles and the polyurethane matrices through covalent attachment of polymer chains to nanoparticle surfaces. The novel synthesized TC4As-Fe3O4 nanoparticles were characterized by FTIR, XRD, TGA, VSM and SEM analysis. Furthermore, the effect of functionalization of Fe3O4 nanoparticles on the various properties of resulting nanocomposites was studied by XRD, TGA, DMTA, SEM, and a universal tensile tester. It was found that the functionalization of nanoparticles with TC4As affords better mechanical and thermal properties to polyurethane nanocomposites in comparison with unmodified nanoparticles. The SEM analysis showed finer dispersion of TC4As-Fe3O4 nanoparticles than unmodified Fe3O4 nanoparticles within the polyurethane matrices, which arising from formation of covalent bonding between TC4As functionalized Fe3O4 nanoparticles and polyurethane matrices. Moreover, the investigation of in vitro biocompatibility of novel nanocomposites showed that these samples are excellent candidate for biomedical use. PMID:27207044

  18. Identification of intercombination transitions in FE XIV and Fe XIII in the spectra of foil-excited ions and solar flares

    International Nuclear Information System (INIS)

    Prompt and time-delayed beam-foil spectra of iron in the VUV region have been recorded, using 24 MeV ions of Fe. The time-delayed spectra, observed 17 ns after excitation by the foil, showed intercombination lines in Al-like Fe XIV and Si-like Fe XIII which have not been classified earlier. The identifications are supported by lifetime measurements, studies of isoelectronic regularities and comparisons with theoretically predicted data. The measured wavelengths coincide with those of some unidentified transitions, observed in high-resolution spectra of solar flares. The solar data are used to obtain accurate information on the excitation energies of the quartet and quintet term systems in Fe XIV and Fe XIII, respectively. (author)

  19. Dependence of catalytic properties of Al/Fe2O3 thermites on morphology of Fe2O3 particles in combustion reactions

    Science.gov (United States)

    Zhao, Ningning; He, Cuicui; Liu, Jianbing; Gong, Hujun; An, Ting; Xu, Huixiang; Zhao, Fengqi; Hu, Rongzu; Ma, Haixia; Zhang, Jinzhong

    2014-11-01

    Three Fe2O3 particle samples with the same crystal structure but different morphologies were prepared by the hydrothermal method and then combined with Al nanoparticles to produce Al/Fe2O3 thermites using ultrasonic mixing. The properties of Fe2O3 and Al/Fe2O3 were studied using a combination of experimental techniques including scanning electron microscopy (SEM), energy dispersive spectrometer (EDS), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and differential scanning calorimetry (DSC). The influences of the three Al/Fe2O3 thermites on the combustion properties of the AP/HTPB (ammonium perchlorate/hydroxyl-terminated polybutadiene) composite propellant were investigated in comparison to those of Fe2O3. The results show that the Al/Fe2O3 thermites are better than Fe2O3 in enhancing the combustion performance of AP/HTPB. Furthermore, the surface area, which depends on size and mophology, of Fe2O3 particles was found to play a vital role in improving the burning rate of the thermites-containing propellant formulation, with the smallest particles with the largest surface-to-volume (S/V) ratio performing the best. The enhanced catalytic property of the granular-shape Fe2O3 and the corresponding thermite is attributed to the large specific surface area of Fe2O3. The different thermal behaviors of these three superthemites were supposed to be attributed to the surface site of Fe2O3 particles. This work provides a better understanding on the catalytic properties of thermites that are important for combustion applications.

  20. Biomimetic assembly and activation of [FeFe]-hydrogenases.

    Science.gov (United States)

    Berggren, G; Adamska, A; Lambertz, C; Simmons, T R; Esselborn, J; Atta, M; Gambarelli, S; Mouesca, J-M; Reijerse, E; Lubitz, W; Happe, T; Artero, V; Fontecave, M

    2013-07-01

    Hydrogenases are the most active molecular catalysts for hydrogen production and uptake, and could therefore facilitate the development of new types of fuel cell. In [FeFe]-hydrogenases, catalysis takes place at a unique di-iron centre (the [2Fe] subsite), which contains a bridging dithiolate ligand, three CO ligands and two CN(-) ligands. Through a complex multienzymatic biosynthetic process, this [2Fe] subsite is first assembled on a maturation enzyme, HydF, and then delivered to the apo-hydrogenase for activation. Synthetic chemistry has been used to prepare remarkably similar mimics of that subsite, but it has failed to reproduce the natural enzymatic activities thus far. Here we show that three synthetic mimics (containing different bridging dithiolate ligands) can be loaded onto bacterial Thermotoga maritima HydF and then transferred to apo-HydA1, one of the hydrogenases of Chlamydomonas reinhardtii algae. Full activation of HydA1 was achieved only when using the HydF hybrid protein containing the mimic with an azadithiolate bridge, confirming the presence of this ligand in the active site of native [FeFe]-hydrogenases. This is an example of controlled metalloenzyme activation using the combination of a specific protein scaffold and active-site synthetic analogues. This simple methodology provides both new mechanistic and structural insight into hydrogenase maturation and a unique tool for producing recombinant wild-type and variant [FeFe]-hydrogenases, with no requirement for the complete maturation machinery. PMID:23803769

  1. Magnetic properties of Fe1-xMnx/Fe nanocomposites

    DEFF Research Database (Denmark)

    Anhøj, Thomas Aarøe; Jacobsen, Claus Schelde; Mørup, Steen

    2004-01-01

    We have prepared nanocomposites of mixtures of ferromagnetic alpha-Fe and antiferromagnetic gamma-Fe50Mn50 nanoparticles, and studied their magnetic and structural properties by magnetization measurements, Mössbauer spectroscopy, and x-ray diffraction. A sample consisting of a 1:1 mixture...

  2. Electronic Properties of LiFePO4 and Li doped LiFePO4

    OpenAIRE

    Allen, J. L.; Zhuang, G.V.; P. N. ROSS; Guo, J.-H.; Jow, T.R.

    2006-01-01

    The potential use of different iron phosphates as cathode materials in lithium-ion batteries has recently been investigated.1 One of the promising candidates is LiFePO4. This compound has several advantages in comparison to the state-of-the-art cathode material in commercial rechargeable lithium batteries. Firstly, it has a high theoretical capacity (170 mAh/g). Secondly, it occurs as mineral triphylite in nature and is inexpensive, thermally stable, non-toxic and non-hygroscopic. Howeve...

  3. Enhancement of cerium and hydrogen storage property of a low-cost Ti-V based BCC alloy prepared by commercial ferrovanadium

    Institute of Scientific and Technical Information of China (English)

    米菁; 吕芳; 刘晓鹏; 蒋利军; 李志念; 王树茂

    2010-01-01

    Based on the analysis of XRD, SEM, P-C-isotherm measurements and absorption kinetics simulation, it was indicated that Ce addition was an effective way to inhibit the formation of C14 Laves phase, improve flatness of the plateau, increase hydrogen diffusion rate and enlarge hydrogen storage capacity. The hydrogenation capacity of Ti27.25Cr28.05V37.25Fe7.45Ce1.0 alloy prepared by commercial ferrovanadium was 3.56 wt.% measured at 298 K. The dehydrogenation capacity was 2.25 wt.% and 2.54 wt.% measured at 343...

  4. Chemistry related to the actives sites of the [Fe]- and [FeFe]-hydrogenases

    OpenAIRE

    Hill, Amanda D.

    2016-01-01

    Hydrogenases are an important group of enzymes found in a range of microorganisms. There are three phylogenetically distinct classes of hydrogenase all of which feature iron-containing complexes. The work contained in this thesis has two main focuses: the synthesis and characterization of novel mimics of the [Fe]-hydrogenase active site, and spectroscopic studies on the interaction of iron-sulfur clusters with CO and CN− relevant to the biosynthesis of the H-cluster of [FeFe]-hydrogenase. ...

  5. Preparation and characterization of new cathodic materials for Li-ion battery based polypyrrole-FePO4

    International Nuclear Information System (INIS)

    To investigate the electrochemical properties and stability of our samples, we used cyclic voltammetry and electrochemical impedance spectroscopy. We found that PEG-PPy layer on the particles FePO4 considerably increased material conductivity in comparison with a layer of pure PPy. It also improved the incorporation of Li+ ions into FePO4 structure during charging and discharging. (Authors)

  6. Structure and properties of nitrided binary Fe-Al, Fe-V, Fe-Ti alloys

    International Nuclear Information System (INIS)

    The structure of binary alloys Fe-Al (up to 6.85% Al), Fe-V (up to 1.86% V), and Fe-Ti (up to 1.26% Ti) nitrated for 1 hr at 500 deg C has been investigated. The forming of the nitrous phases in the diffusion layers corresponds to the Fe-N diagram. The surface layer consists of epsilon -/nitride of Fe3N, then follows the γ'-phase, and further a wide region of a nitrous α-solid solution. Separate crystals of Al2O3 have been found on the surface of nitrated Fe-Al alloys. The ferrite hardness is increased most efficiently by titanium, less noticeably by vanadium, and only slightly by aluminium. It has been established that the diffusion sublayer of the Fe-Ti and Fe-V alloys contains, in addition to the segregations of the excess γ'-phase, another nitride phase Fe16N2, which is isomorphous with the matrix. The matrix reflexes indicate the effect of diffusion scattering in the form of rods, which points to the formation of clusters or Guinier-Preston zones coherent or partly coherent with the matrix

  7. Laser surface alloying of FeCoCrAlNi high-entropy alloy on 304 stainless steel to enhance corrosion and cavitation erosion resistance

    Science.gov (United States)

    Zhang, S.; Wu, C. L.; Zhang, C. H.; Guan, M.; Tan, J. Z.

    2016-10-01

    FeCoCrAlNi high-entropy alloy coating was synthesized with premixed high-purity Co, Cr, Al and Ni powders on 304 stainless steel by laser surface alloying, aiming at improving corrosion and cavitation erosion resistance. Phase constituents, microstructure and microhardness were investigated using XRD, SEM, and microhardness tester, respectively. The cavitation erosion and electrochemical corrosion behavior of FeCoCrAlNi coating in 3.5% NaCl solution were also evaluated using an ultrasonic vibrator and potentiodynamic polarization measurement. Experimental results showed that with appropriate laser processing parameters, FeCoCrAlNi coating with good metallurgical bonding to the substrate could be achieved. FeCoCrAlNi coating was composed of a single BCC solid solution. The formation of simple solid solutions in HEAs was the combined effect of mixing entropy (ΔSmix), mixing enthalpy (ΔHmix), atom-size difference (δ) and valence electron concentration (VEC), and the effect of ΔSmix was much larger than that of the other factors. The microhardness of the FeCoCrAlNi coating was ~3 times that of the 304 stainless steel. Both the corrosion and cavitation erosion resistance of the coating were improved. The cavitation erosion resistance for FeCoCrAlNi HEA coating was ~7.6 times that of 304 stainless steel. The corrosion resistance was also improved as reflected by a reduction in the current density of one order of magnitude as compared with 304 stainless steel.

  8. Magnetic and structural properties of high relative cooling power (Fe70Ni30)92Mn8 magnetocaloric nanoparticles

    Science.gov (United States)

    Chaudhary, V.; Ramanujan, R. V.

    2015-08-01

    Earth-abundant, low-cost, and rare earth free magnetocaloric nanomaterials have attracted considerable attention for affordable, ‘green’, energy-efficient thermal management applications. Hence, we investigated the magnetocaloric properties and critical behavior of (Fe70Ni30)92Mn8 alloy nanoparticles. A near room temperature magnetocaloric effect, with a high relative cooling power (RCP), was obtained by alloying FeNi with Mn and fcc (γ) phase stabilization. The Curie temperature (T C) of the γ- phase was 40 K less than that of the T C of the bcc (α) phase. For a field change of 5 T, the RCP for the α- and γ- phase was found to be 507 J kg-1 and 466 J kg-1, respectively; these values are higher than those for Gd nanoparticles. The RCP exhibited a power law relationship with magnetic field H. Critical exponents values of δ = 4.71, β = 0.319 and γ = 1.195 were obtained, close to those obtained from the short range order 3D-Heisenberg model. Our results demonstrate the feasibility of developing high RCP, low-cost, rare earth free magnetocaloric nanoparticles for near room temperature applications.

  9. Effect of elemental interaction on microstructure and mechanical properties of FeCoNiCuAl alloys

    International Nuclear Information System (INIS)

    FeCoNiCuAlX (X refers to Si, Cr, Ti, Zr and Nd) alloys were prepared using a suck-casting method. The effect of various elements on phase constituents, microstructures and mechanical properties of the alloys was investigated using X-ray diffraction (XRD), scanning electron microscopy, and compressive tests. It has been found that the microstructure and phase constituents remain unchanged when the Si, Cr and Ti are added into the FeCoNiCuAl alloy, which have a typical cast dendrite microstructure consisting of a dominated body-centered-cubic (BCC) solid solution and a face-centered-cubic (FCC) solid solution. However, the intermetallic compounds are formed in the alloys with the addition of Zr or Nd element. The compressive strength and plasticity of the alloys are enhanced by the addition of the Si, Cr and Ti, and retarded by the addition of the Zr or Nd element. The results have been discussed in aspects of atomic size difference, electronegativity difference, valance electron concentration and the mixing enthalpy among the elements in the alloys.

  10. Superconductivity in Fe-chalcogenides

    Energy Technology Data Exchange (ETDEWEB)

    Chang, C.C.; Chen, T.K. [Institute of Physics, Academia Sinica, Taipei, Taiwan (China); Lee, W.C. [Department of Physics, Applied Physics, and Astronomy, Binghamton University – SUNY (United States); Lin, P.H. [National Synchrotron Research Center, Hsinchu, Taiwan (China); Wang, M.J. [Institute of Astrophysics and Astronomy, Academia Sinica, Taipei, Taiwan (China); Wen, Y.C. [Institute of Physics, Academia Sinica, Taipei, Taiwan (China); Wu, P.M. [Deparment of Applied Physics and Geballe Laboratory for Advanced Materials, Stanford University, Stanford, CA (United States); Wu, M.K., E-mail: mkwu@mail.ndhu.edu.tw [Institute of Physics, Academia Sinica, Taipei, Taiwan (China); National Donghwa University, Hualien, Taiwan (China)

    2015-07-15

    FeSe, which has the simplest crystal structure among the Fe based superconductors, and related chalcogenide superconductors are ideal candidates for investigating the detailed mechanism of the iron-based superconductors. Here, we summarize recent studies on the Fe-chalcogenides, with the goal to address some unresolved questions such as what is the influence of chemical stoichiometry on the phase diagram, what is the exact parent phase of FeSe system, and why can T{sub c}s be so dramatically enhanced in FeSe based superconductors? Recent developments in novel synthesis to prepare chalcogenide crystals, nano-materials and thin films allow the community to begin to address these issues. Then we review physical properties of the Fe chalcogenides, specifically focusing on optical properties, scanning tunneling spectroscopy and angle-resolved photoemission spectroscopy (ARPES) results. These measurements along with recent theories provide a framework for better understanding the origin of superconductivity in FeSe and Fe-chalcogenides.

  11. Fractionation of Fe isotopes during Fe(II) oxidation by a marine photoferrotroph is controlled by the formation of organic Fe-complexes and colloidal Fe fractions

    Science.gov (United States)

    Swanner, Elizabeth D.; Wu, Wenfang; Schoenberg, Ronny; Byrne, James; Michel, F. Marc; Pan, Yongxin; Kappler, Andreas

    2015-09-01

    Much interest exists in finding mineralogical, organic, morphological, or isotopic biosignatures for Fe(II)-oxidizing bacteria (FeOB) that are retained in Fe-rich sediments, which could indicate the activity of these organisms in Fe-rich seawater, more common in the Precambrian Era. To date, the effort to establish a clear Fe isotopic signature in Fe minerals produced by Fe(II)-oxidizing metabolisms has been thwarted by the large kinetic fractionation incurred as freshly oxidized aqueous Fe(III) rapidly precipitates as Fe(III) (oxyhydr)oxide minerals at near neutral pH. The Fe(III) (oxyhydr)oxide minerals resulting from abiotic Fe(II) oxidation are isotopically heavy compared to the Fe(II) precursor and are not clearly distinguishable from minerals formed by FeOB isotopically. However, in marine hydrothermal systems and Fe(II)-rich springs the minerals formed are often isotopically lighter than expected considering the fraction of Fe(II) that has been oxidized and experimentally-determined fractionation factors. We measured the Fe isotopic composition of aqueous Fe (Feaq) and the final Fe mineral (Feppt) produced in batch experiment using the marine Fe(II)-oxidizing phototroph Rhodovulum iodosum. The δ56Feaq data are best described by a kinetic fractionation model, while the evolution of δ56Feppt appears to be controlled by a separate fractionation process. We propose that soluble Fe(III), and Fe(II) and Fe(III) extracted from the Feppt may act as intermediates between Fe(II) oxidation and Fe(III) precipitation. Based on 57Fe Mössbauer spectroscopy, extended X-ray absorption fine structure (EXAFS) spectroscopy, and X-ray total scattering, we suggests these Fe phases, collectively Fe(II/III)interm, may consist of organic-ligand bound, sorbed, and/or colloidal Fe(II) and Fe(III) mineral phases that are isotopically lighter than the final Fe(III) mineral product. Similar intermediate phases, formed in response to organic carbon produced by FeOB and inorganic

  12. Thermal elastic properties of liquid Fe-C at high pressure

    Science.gov (United States)

    Shimoyama, Y.; Terasaki, H. G.; Urakawa, S.; Takubo, Y.; Watanuki, T.; Katayama, Y.; Kondo, T.

    2015-12-01

    Planetary outer core contains some light elements and these elements affect thermo-elastic parameters of pure iron. The effect of light elements on density and bulk modulus of liquid iron is necessary for estimating of these core compositions. Sound velocity of liquid iron alloys is also important for identifying light elements in the core by comparison with observed seismic data. We have measured sound velocity and density of liquid Fe-C simultaneously at high pressure. High pressure experiments were performed using a DIA-type cubic anvil press (SMAP-180) at BL22XU beamline, SPring-8 synchrotron in Japan. Sound velocity (VP) was measured using pulse-echo overlapping method (Higo et al., 2009). Density (ρ) was measured using X-ray absorption method (Katayama et al., 1993). We measured velocity and density of liquid Fe-C between 1.1-5.8 GPa and 1480-1700 K. Obtained density and velocity of Fe-C was found to increase with pressure. This study shows the VP of liquid Fe-C decreased with increasing temperature. Previous study of liquid Fe-S shows little change with increasing temperature at all pressure conditions (Nishida et al., 2013, Jing et al., 2014). We fit the relationship between VP and pressure using Murnaghan's equation of state. We obtained KS0 = 102.5(1.2) GPa, K'S = 5.2(0.4) at 1700 K. Comparison of the present data with previous study, KS is similar to liquid Fe but liquid Fe-S is small. We compared the relation between density and sound velocity of liquid Fe-C. We have found that the behavior of liquid Fe-C is similar to that of liquid Fe in the Birch's plot. The effect of carbon on liquid Fe is small on Birch's plot.

  13. 纳米 CoFe2 O4与 Al/CoFe2 O4的制备及对RDX 热分解性能的影响%Preparation of Nano-CoFe2 O4,Al/CoFe2 O4 and Their Effects on Thermal Decomposition Performance of RDX

    Institute of Scientific and Technical Information of China (English)

    王通; 赵宁宁; 李嘉辰; 赵凤起; 马海霞

    2015-01-01

    采用水热法制备出纳米 CoFe2 O4颗粒,再通过超声混合法制备出 Al/CoFe2 O4混合物,用 X 射线粉末衍射(XRD)和扫描电子显微镜-能谱仪(SEM-EDS)测试了其成分和形貌特征。按 CoFe2 O4或 Al/CoFe2 O4与 RDX 质量比1∶4、通过超声混合法分别制备出 CoFe2 O4/RDX 、Al/CoFe2 O4/RDX 样品,并用差示扫描量热法(DSC)研究了 CoFe2 O4和 Al/CoFe2 O4对 RDX 热分解的影响。结果表明,纳米 CoFe2 O4和 Al/ CoFe2 O4的加入不会改变RDX 热分解过程遵循的最可几机理函数,但混合物的热分解峰温明显降低;且 CoFe2 O4/RDX 和 Al/CoFe2 O4/RDX 混合体系的表观活化能相对于 RDX 有所降低,说明 CoFe2 O4和 Al/CoFe2 O4的加入促进了 RDX 的分解。%Nanoparticle CoFe2 O4 and Al/CoFe2 O4 were prepared by hydrothermal method and ultrasonic mixing method,respectively.Their composition and morphology features were measured using X-ray diffraction (XRD)and Scanning Electron Microscope-Energy Dispersive Spectrometry (SEM-EDS).CoFe2 O4/RDX and Al/CoFe2 O4/RDX,according to the mass ratio of 1∶4,were prepared by ultrasonic mixing method.The effects of CoFe2 O4 and Al/CoFe2 O4 on the thermal decomposition of RDX were investigated by a differential scanning calorimetry (DSC). The results show that the addition of nano CoFe2 O4 and Al/CoFe2 O4 does not change the most probable mechanism function of the decomposition process of RDX.While after CoFe2 O4 and Al/CoFe2 O4 being added,the peak temper-ature of the thermal decomposition for the mixture exhibits a significant decrease.Moreover,the apparent activation energies of the mixed systems of CoFe2 O4/RDX and Al/CoFe2 O4/RDX decrease in comparison with that of RDX, indicating that the addition of CoFe2 O4 and Al/CoFe2 O4 can promote the decomposition of RDX.

  14. Binding of He{sub n}V clusters to α-Fe grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Tschopp, M. A., E-mail: mark.a.tschopp.civ@mail.mil [U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States); Gao, F. [Pacific Northwest National Laboratory, Richland, Washington 99352 (United States); Solanki, K. N. [Arizona State University, Tempe, Arizona 85287 (United States)

    2014-06-21

    The objective of this research is to explore the formation/binding energetics and length scales associated with the interaction between He{sub n}V clusters and grain boundaries in bcc α-Fe. In this work, we calculated formation/binding energies for 1–8 He atoms in a monovacancy at all potential grain boundary (GB) sites within 15 Å of the ten grain boundaries selected (122106 simulations total). The present results provide detailed information about the interaction energies and length scales of 1–8 He atoms with grain boundaries for the structures examined. A number of interesting new findings emerge from the present study. First, the Σ3(112) “twin” GB has significantly lower binding energies for all He{sub n}V clusters than all other boundaries in this study. For all grain boundary sites, the effect of the local environment surrounding each site on the He{sub n}V formation and binding energies decreases with an increasing number of He atoms in the He{sub n}V cluster. Based on the calculated dataset, we formulated a model to capture the evolution of the formation and binding energy of He{sub n}V clusters as a function of distance from the GB center, utilizing only constants related to the maximum binding energy and the length scale.

  15. Dolo y mala fe

    Directory of Open Access Journals (Sweden)

    Carlos Arturo Gómez Pavajeau

    2010-12-01

    Full Text Available Se ha dicho por grandes penalistas que las tesis en nuestra disciplina son una eterna vuelta al pasado. Empero, debe constatarse, que ello se ha dicho en un sentido de lo clásico: una vuelta a lo que resulta digno de admirar en cualquier época, toda vez que las experiencias históricas negativas nos previenen de repetir el pasado, razón fundamental por la cual debemos conocerlo. En este escrito pretendemos mostrar cómo algunas tendencias actuales nos indican que épocas nefastas ya superadas pueden repetirse, lo cual particularmente sucede tanto con la noción de dolo como con la de mala fe, concepto que de imponerse destruiría, a la manera como se derrumba un castillo de naipes, el sólido edificio dogmático construido por el Derecho penal liberal.

  16. 氦在bcc和fcc过渡金属中稳定性的理论研究%Theoretical Study on the Stability of Helium in bcc and fcc Transition Metals

    Institute of Scientific and Technical Information of China (English)

    杨莉; 祖小涛; 王小英; 刘柯钊; 王治国

    2008-01-01

    采用基于密度泛函理论的从头算对bcc和fcc过渡金属中氯原子的稳定性进行了研究.计算结果表明,除了V和Nb外,不管是bcc还是fcc,氦都是在替换位置最稳定,对于间隙位置,在bcc过渡金属中,氦在四面体位置比八面体位置更稳定,而在fcc过渡金属中,间隙氮的稳定位置没有规律可循.对有磁性的bccFe和fcc Ni进行自旋和非自旋极化研究,发现金属的磁性对间隙氦的稳定位置没有直接的影响.

  17. Influence of sputtering atmosphere on hopping conductance in granular nanocomposite (FeCoZr){sub x}(Al{sub 2}O{sub 3}){sub 1−x} films

    Energy Technology Data Exchange (ETDEWEB)

    Svito, I. [Belarusian State University, 220030 Minsk (Belarus); Fedotova, J.A. [National Center for Particles and High Energy Physics of BSU, 220040 Minsk (Belarus); Milosavljević, M. [VINČA Institute of Nuclear Sciences, Belgrade University, 11001 Belgrade (Serbia); Zhukowski, P. [Lublin University of Technology, 20-618 Lublin (Poland); Koltunowicz, T.N., E-mail: t.koltunowicz@pollub.pl [Lublin University of Technology, 20-618 Lublin (Poland); Saad, A. [Al Balqa Applied University, Physics Department, P.O. Box 4545, Amman 11953 (Jordan); Kierczynski, K. [Lublin University of Technology, 20-618 Lublin (Poland); Fedotov, A.K. [Belarusian State University, 220030 Minsk (Belarus)

    2014-12-05

    Highlights: • Nanocomposites deposited in oxygen-containing atmosphere (Ar + O{sub 2}). • Higher activation energies values for the hopping electronic transport. • Formation of FeCo-based oxide “shells” which separate FeCoZr nanoparticles. - Abstract: The present paper investigates conductivity σ for a wide temperature range of 2 K < T < 300 K in the nanocomposite (FeCoZr){sub x}(Al{sub 2}O{sub 3}){sub 1−x} films (1–6 μm thicknesses, 0.30 < x < 1.00) which were sputtered on glass–ceramic substrates from the compound target in vacuum chamber filled with Ar (set 1 films) or Ar + O{sub 2} gas mixture (set 2 films). TEM and HRTEM images revealed that granular films of set 1 containing nanosized crystalline metallic bcc α-FeCo-based nanoparticles embedded in the amorphous Al{sub 2}O{sub 3} matrix. In case of Ar + O atmosphere of deposited α-FeCo-based crystalline “cores” with stabilized sizes were covered with an amorphous FeCo-based oxide “shells”. The σ(T) dependences were found to be in agreement with this phase structure. They show transition of the set 1 films σ(T) curves with x from tunneling (hopping) behavior below the percolation threshold x < x{sub C} ≈ 0.46 to metallic one for x > x{sub C}. Moreover, as opposed to such behavior, for the set 2 films hopping mechanism of σ(T) was revealed far beyond x{sub C} due to the formation of semiconducting FeCo-based oxide “shells” separating electrically contacting FeCoZr cores.

  18. Enhanced Fe2O3 Reducibility via Surface Modification with Pd: Characterizing the Synergy within Pd/Fe Catalysts for Hydrodeoxygenation Reactions

    Energy Technology Data Exchange (ETDEWEB)

    Hensley, Alyssa; Hong, Yongchun; Zhang, Renqin; Zhang, He; Sun, Junming; Wang, Yong; McEwen, Jean-Sabin

    2014-10-03

    The synergistic catalysis in the hydrodeoxygenation of phenolic compounds over a Pd/Fe bimetallic surface has been well established. However, the nature of this synergy is still in part a mystery. In this work, we used a combined experimental and theoretical approach to understand a potential function of the surface Pd in the reduction of Pd/Fe2O3. This function of Pd was investigated via the comparison of the reduction properties as well as other physicochemical properties of samples synthesized by the reduction of Fe2O3 nanoparticles with and without surface Pd. Temperature-programmed reduction studies demonstrated the remarkable facilitation of reduction by addition of Pd, evidenced by a 150 degrees C shift toward lower temperature of the reduction peak of Fe3+. From X-ray photoelectron spectroscopy and theoretical calculation results, the interaction between Pd and the Fe2O3 surface occurs through the exchange of electrons with both the surface Fe and O atoms. This bonding between the Pd and surface oxide elements causes the Pd to partially donate electrons to the oxide surface, making the surface electrons more delocalized. This electron delocalization stabilizes the reduced oxide surfaces, as suggested by the TPR results and theoretical prediction. Therefore, the stabilization of the reduced Fe surface as well as the facilitated water formation by introduction of Pd is expected to significantly contribute to the Pd-Fe synergy in hydrodeoxygenation catalysis.