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Sample records for bcc fe comparison

  1. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Medvedeva, N I [Institute of Solid State Chemistry, Yekaterinburg 620990 (Russian Federation); Van Aken, D [Department of Materials Science and Engineering, Missouri University of Science and Technology, Rolla, MO 65409 (United States); Medvedeva, J E [Department of Physics, Missouri University of Science and Technology, Rolla, MO 65409 (United States)

    2010-08-11

    Density functional theory calculations were performed to study the structure and magnetic properties of bcc ({alpha}) and fcc ({gamma}) 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. Electronic structure and magnetism of strained bcc phases across the fcc to bcc transition in ultrathin Fe films

    Science.gov (United States)

    Calloni, Alberto; Berti, Giulia; Bussetti, Gianlorenzo; Fratesi, Guido; Finazzi, Marco; Ciccacci, Franco; Duò, Lamberto

    2016-11-01

    We investigated the electronic structure of the bcc metastable phases involved in the fcc to bcc transition of Fe. Ultrathin Fe films were grown on a 2-monolayer (ML) Ni/W(110) substrate, where a fcc lattice is stabilized at low Fe coverages and the transition proceeds through the formation of bcc nuclei showing a specific "Kurdjumov-Sachs" orientation with the substrate. A comprehensive description of the electronic structure evolution is achieved by combining spin-resolved UV photoemission spectroscopy and ab initio calculations. According to our results, an exchange-split band structure is observed starting from 2 ML of Fe, concomitant with the formation of ferromagnetic bcc nuclei. Continuous modifications are observed in the spin-resolved photoemission spectra for increasing Fe coverage, especially for what concerns the minority states, possibly indicative of the progressive relaxation of the strained bcc phase starting from the bcc/fcc interface.

  4. Formation of pentagonal atomic chains in BCC Fe nanowires

    Science.gov (United States)

    Sainath, G.; Choudhary, B. K.

    2016-12-01

    For the first time, we report the formation of pentagonal atomic chains during tensile deformation of ultra thin BCC Fe nanowires. Extensive molecular dynamics simulations have been performed on /{110} BCC Fe nanowires with different cross section width varying from 0.404 to 3.634 nm at temperatures ranging from 10 to 900 K. The results indicate that above certain temperature, long and stable pentagonal atomic chains form in BCC Fe nanowires with cross section width less than 2.83 nm. The temperature, above which the pentagonal chains form, increases with increase in nanowire size. The pentagonal chains have been observed to be highly stable over large plastic strains and contribute to high ductility in Fe nanowires.

  5. 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.

  6. 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...

  7. 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

    2015-09-07

    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.

  8. 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.

  9. Microscopic Origin of Heisenberg and Non-Heisenberg Exchange Interactions in Ferromagnetic bcc Fe.

    Science.gov (United States)

    Kvashnin, Y O; Cardias, R; Szilva, A; Di Marco, I; Katsnelson, M I; Lichtenstein, A I; Nordström, L; Klautau, A B; Eriksson, O

    2016-05-27

    By means of first principles calculations, we investigate the nature of exchange coupling in ferromagnetic bcc Fe on a microscopic level. Analyzing the basic electronic structure reveals a drastic difference between the 3d orbitals of E_{g} and T_{2g} symmetries. The latter ones define the shape of the Fermi surface, while the former ones form weakly interacting impurity levels. We demonstrate that, as a result of this, in Fe the T_{2g} orbitals participate in exchange interactions, which are only weakly dependent on the configuration of the spin moments and thus can be classified as Heisenberg-like. These couplings are shown to be driven by Fermi surface nesting. In contrast, for the E_{g} states, the Heisenberg picture breaks down since the corresponding contribution to the exchange interactions is shown to strongly depend on the reference state they are extracted from. Our analysis of the nearest-neighbor coupling indicates that the interactions among E_{g} states are mainly proportional to the corresponding hopping integral and thus can be attributed to be of double-exchange origin. By making a comparison to other magnetic transition metals, we put the results of bcc Fe into context and argue that iron has a unique behavior when it comes to magnetic exchange interactions.

  10. 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.

  11. Elastic anharmonicity of bcc Fe and Fe-based random alloys from first-principles calculations

    Science.gov (United States)

    Li, Xiaoqing; Schönecker, Stephan; Zhao, Jijun; Vitos, Levente; Johansson, Börje

    2017-01-01

    We systematically investigate elastic anharmonic behavior in ferromagnetic body-centered cubic (bcc) Fe and Fe1 -xMx (M =Al , V, Cr, Co, or Ni) random alloys by means of density-functional simulations. To benchmark computational accuracy, three ab initio codes are used to obtain the complete set of second- and third-order elastic constants (TOECs) for bcc Fe. The TOECs of Fe1 -xMx alloys are studied employing the first-principles alloy theory formulated within the exact muffin-tin orbital method in combination with the coherent-potential approximation. It is found that the alloying effects on C111,C112 , and C123, which are governed by normal strains only, are more pronounced than those on C144,C166 , and C456, which involve shear strains. Remarkably, the magnitudes of all TOECs but C123 decrease upon alloying with Al, V, Cr, Co, or Ni. Using the computed TOECs, we study compositional effects on the pressure derivatives of the effective elastic constants (d Bi j/d P ), bulk (d K /d P ), and shear moduli (d G /d P ) and derive longitudinal acoustic nonlinearity parameters (β ). Our predictions show that the pressure derivatives of K and G decrease with x for all solute elements and reveal a strong correlation between the compositional trends on d K /d P and d G /d P arising from the fact that alloying predominantly alters d B11/d P . The sensitivity of d B11/d P to composition is attributed to intrinsic alloying effects as opposed to lattice parameter changes accompanying solute addition. For Fe and the considered Fe-based alloys, β along high-symmetry directions orders as β [111 ]>β [100 ]>β [110 ] , and alloying increases the directional anisotropy of β but reduces its magnitude.

  12. 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.

  13. 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.

  14. Twin nucleation in Fe-based bcc alloys—modeling and experiments

    Science.gov (United States)

    Ojha, A.; Sehitoglu, H.; Patriarca, L.; Maier, H. J.

    2014-10-01

    We develop an analytical expression for twin nucleation stress in bcc metal and alloys considering generalized planar fault energy and the dislocations bounding the twin nucleus. We minimize the total energy to predict the twinning stress relying only on parameters that are obtained through atomistic calculations, thus excluding the need for any empirical constants. We validate the present approach by means of precise measurements of the onset of twinning in bcc Fe-50at% Cr single crystals showing excellent agreement. The experimental observations of the three activated slip systems of symmetric configuration in relation to the twinning mechanism are demonstrated via transmission electron microscopy techniques along with digital image correlation. We then confirm the validity of the model for Fe, Fe-25at% Ni and Fe-3at% V alloys compared with experiments from the literature to show general applicability.

  15. Nonlinearities in composition dependence of structure parameters and magnetic properties of nanocrystalline fcc/bcc-mixed Co-Ni-Fe thin films

    NARCIS (Netherlands)

    Chechenin, N. G.; Khomenko, E. V.; Vainchtein, D. I.; De Hosson, J. Th. M.

    2008-01-01

    In this report, the nonlinearities are analyzed in fcc-to-bcc (fcc/bcc) population ratio, lattice parameters (a(exp)(fcc)/a(ideal)(fcc) and a(exp)(bcc)/a(ideal)(bcc)) and saturation magnetization (I(S)(obs)/I(S)(a)) of the electrodeposited thin Co-Fe-Ni films as a function of average number of elect

  16. Giant Magnetoresistance Effect of [bcc-Fe(M)/Cu](M=Co,Ni)Multilayers

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    GMR effect of multilayers of bcc-Fe(M)(M=Co, Ni) alloy and Cu layers has been investigated. The maximum MR ratio is found at 1.1 nm Fe(Co) and 1.3~1.4 nm Cu layer thickness in [Fe(Co)/Cu], and at 1.6 nm Fe(Ni) and 1.4 nm Cu layer thickness in [Fe(Ni)/Cu]. Under the optimum annealing condition, the MR ratio increases up to 50% and 38% for Fe(Co) and Fe(Ni) systems, respectively. The origin of the increase of GMR is discussed, taking the progress of preferred orientation of Fe(Co)[100] or Fe(Ni)[100] by annealing into account.

  17. Magnetic properties and atomic ordering of BCC Heusler alloy Fe2MnGa ribbons

    Science.gov (United States)

    Xin, Yuepeng; Ma, Yuexing; Luo, Hongzhi; Meng, Fanbin; Liu, Heyan

    2016-05-01

    The electronic structure, atomic disorder and magnetic properties of the Heusler alloy Fe2MnGa have been investigated experimentally and theoretically. BCC Fe2MnGa ribbon samples were prepared. Experimentally, a saturation magnetic moment (3.68 μB at 5 K) much larger than the theoretical value (2.04 μB) has been reported. First-principles calculations indicate that the difference is related to the Fe-Mn disorder between A, B sites, as can also be deduced from the XRD pattern. L21 type Fe2MnGa is a ferrimagnet with antiparallel Fe and Mn spin moments. However, when Fe-Mn disorder occurs, part of Mn moments will be parallel to Fe moments, and the Fe moments also clearly increase simultaneously. All this results in a total moment of 3.74 μB, close to the experimental value.

  18. 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.)

  19. Magnetic properties of bcc-Fe(001)/C₆₀ interfaces for organic spintronics.

    Science.gov (United States)

    Tran, T Lan Anh; Cakır, Deniz; Wong, P K Johnny; Preobrajenski, Alexei B; Brocks, Geert; van der Wiel, Wilfred G; de Jong, Michel P

    2013-02-01

    The magnetic structure of the interfaces between organic semiconductors and ferromagnetic contacts plays a key role in the spin injection and extraction processes in organic spintronic devices. We present a combined computational (density functional theory) and experimental (X-ray magnetic circular dichroism) study on the magnetic properties of interfaces between bcc-Fe(001) and C(60) molecules. C(60) is an interesting candidate for application in organic spintronics due to the absence of hydrogen atoms and the associated hyperfine fields. Adsorption of C(60) on Fe(001) reduces the magnetic moments on the top Fe layers by ∼6%, while inducing an antiparrallel magnetic moment of ∼-0.2 μ(B) on C(60). Adsorption of C(60) on a model ferromagnetic substrate consisting of three Fe monolayers on W(001) leads to a different structure but to very similar interface magnetic properties.

  20. Properties of FeNiB-based metallic glasses with primary BCC and FCC crystallisation products

    Energy Technology Data Exchange (ETDEWEB)

    Uriarte, J.L. E-mail: euronano@ltpcm.inpg.fr; Yavari, A.R.; Surinach, S.; Rizzi, P.; Heunen, G.; Baricco, M.; Baro, M.D.; Kvick, A

    2003-01-01

    FeSiB tapes have long been commercialised for their excellent soft-magnetic properties but do not manifest a glass transition temperature T{sub g} as crystallisation intervenes. In this work, we present the crystallisation and properties of two Fe-based glasses, which show a glass transition before crystallisation. Using Ni and Co substitution, we can design glasses that form primary FCC or BCC FeNiCo solutions in their first stage of crystallisation followed by the formation of the metastable (FeNiCo){sub 4}B (C{sub 6}Cr{sub 23}-type cF116) intermetallic phase. Thermal and structural and magnetic properties were compared during heat treatment.

  1. The BCC/B2 Morphologies in AlxNiCoFeCr High-Entropy Alloys

    Directory of Open Access Journals (Sweden)

    Yue Ma

    2017-02-01

    Full Text Available The present work primarily investigates the morphological evolution of the body-centered-cubic (BCC/B2 phases in AlxNiCoFeCr high-entropy alloys (HEAs with increasing Al content. It is found that the BCC/B2 coherent morphology is closely related to the lattice misfit between these two phases, which is sensitive to Al. There are two types of microscopic BCC/B2 morphologies in this HEA series: one is the weave-like morphology induced by the spinodal decomposition, and the other is the microstructure of a spherical disordered BCC precipitation on the ordered B2 matrix that appears in HEAs with a much higher Al content. The mechanical properties, including the compressive yielding strength and microhardness of the AlxNiCoFeCr HEAs, are also discussed in light of the concept of the valence electron concentration (VEC.

  2. 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

  3. Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy-copper clusters in bcc-Fe.

    Science.gov (United States)

    Talati, Mina; Posselt, Matthias; Bonny, Giovanni; Al-Motasem, Ahmed; Bergner, Frank

    2012-06-06

    The effects of lattice vibration on the thermodynamics of nanosized coherent clusters in bcc-Fe consisting of vacancies and/or copper are investigated within the harmonic approximation. A combination of on-lattice simulated annealing based on Metropolis Monte Carlo simulations and off-lattice relaxation by molecular dynamics is applied to obtain the most stable cluster configurations at T = 0 K. The most recent interatomic potential built within the framework of the embedded-atom method for the Fe-Cu system is used. The total free energy of pure bcc-Fe and fcc-Cu as well as the total formation free energy and the total binding free energy of the vacancy-copper clusters are determined for finite temperatures. Our results are compared with the available data from previous investigations performed using many-body interatomic potentials and first-principles methods. For further applications in rate theory and object kinetic Monte Carlo simulations, the vibrational effects evaluated in the present study are included in the previously developed analytical fitting formulae.

  4. Twin migration in Fe-based bcc crystals: theory and experiments

    Science.gov (United States)

    Ojha, A.; Sehitoglu, H.; Patriarca, L.; Maier, H. J.

    2014-06-01

    We establish an overall energy expression to determine the twin migration stress in bcc metals. Twin migration succeeds twin nucleation often after a load drop, and a model to establish twin migration stress is of paramount importance. We compute the planar fault energy barriers and determine the elastic energies of twinning dislocations including the role of residual dislocations (br) and twin intersection types such as ?1 1 0?, ?1 1 3? and ?2 1 0?. The energy expression derived provides the twin migration stress in relation to the twin nucleation stress with a ratio of 0.5-0.8 depending on the resultant residual burgers vector and the intersection types. Utilizing digital image correlation, it was possible to differentiate the twin nucleation and twin advancement events experimentally, and transmission electron microscopy observations provided further support to the modelling efforts. Overall, the methodology developed provides an enhanced understanding of twin progression in bcc metals, and most importantly the proposed model does not rely on empirical constants. We utilize Fe-50at.%Cr in our experiments, and subsequently predict the twin migration stress for pure Fe, and Fe-3at.%V from the literature showing excellent agreement with experiments.

  5. Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment.

    Science.gov (United States)

    Körmann, F; Grabowski, B; Dutta, B; Hickel, T; Mauger, L; Fultz, B; Neugebauer, J

    2014-10-17

    An ab initio based framework for quantitatively assessing the phonon contribution due to magnon-phonon interactions and lattice expansion is developed. The theoretical results for bcc Fe are in very good agreement with high-quality phonon frequency measurements. For some phonon branches, the magnon-phonon interaction is an order of magnitude larger than the phonon shift due to lattice expansion, demonstrating the strong impact of magnetic short-range order even significantly above the Curie temperature. The framework closes the previous simulation gap between the ferro- and paramagnetic limits.

  6. 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.

  7. Nanovoid growth in BCC α-Fe: influences of initial void geometry

    Science.gov (United States)

    Xu, Shuozhi; Su, Yanqing

    2016-12-01

    The growth of voids has a great impact on the mechanical properties of ductile materials by altering their microstructures. Exploring the process of void growth at the nanoscale helps in understanding the dynamic fracture of metals. While some very recent studies looked into the effects of the initial geometry of an elliptic void on the plastic deformation of face-centered cubic metals, a systematic study of the initial void ellipticity and orientation angle in body-centered cubic (BCC) metals is still lacking. In this paper, large scale molecular dynamics simulations with millions of atoms are conducted, investigating the void growth process during tensile loading of metallic thin films in BCC α-Fe. Our simulations elucidate the intertwined influences on void growth of the initial ellipticity and initial orientation angle of the void. It is shown that these two geometric parameters play an important role in the stress-strain response, the nucleation and evolution of defects, as well as the void size/outline evolution in α-Fe thin films. Results suggest that, together with void size, different initial void geometries should be taken into account if a continuum model is to be applied to nanoscale damage progression.

  8. 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

  9. 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)

  10. Investigation of helium at a Y2Ti2O7 nanocluster embedded in a BCC Fe matrix.

    Science.gov (United States)

    Danielson, Thomas; Tea, Eric; Hin, Celine

    2016-11-02

    Nanostructured ferritic alloys (NFAs) are prime candidates for structural and first wall components of fission and fusion reactors. The main reason for this is their ability to effectively withstand high concentrations of the transmutation product helium. A high number density of oxide nanoclusters dispersed throughout a BCC Fe matrix act as trapping sites for helium and prevent its eventual delivery to high risk nucleation sites. The current study uses density functional theory to investigate the helium trapping mechanisms at the boundary between BCC iron and Y2Ti2O7, a common stoichiometry of the oxide nanoclusters in NFAs. The investigation is carried out on a structure matched oxide nanocluster that is embedded within a BCC Fe supercell. Investigation of the electronic structure and a mapping of the potential energy landscape reveals that the localized iono-covalent bonds present within the oxides create a potential energy-well within the metallically bonded BCC Fe matrix, so that trapping of helium at the oxide nanocluster is thermodynamically and kinetically favorable.

  11. 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.

  12. First principles calculations of interlayer exchange coupling in bcc Fe/Cu/Fe structures

    Energy Technology Data Exchange (ETDEWEB)

    Kowalewski, M.; Heninrich, B. [Simon Fraser Univ., Burnaby, British Columbia (Canada); Schulthess, T.C.; Butler, W.H. [Oak Ridge National Lab., TN (United States)

    1998-01-01

    The authors report on theoretical calculations of interlayer exchange coupling between two Fe layers separated by a modified Cu spacer. These calculations were motivated by experimental investigations of similar structures by the SFU group. The multilayer structures of interest have the general form: Fe/Cu(k)/Fe and Fe/Cu(m)/X(1)/Cu(n)/Fe where X indicates one AL (atomic layer) of foreign atoms X (Cr, Ag, or Fe) and k, m, n represent the number of atomic layers of Cu. The purpose of the experimental and theoretical work was to determine the effect of modifying the pure Cu spacer by replacing the central Cu atomic layer with the atomic layer of foreign atoms X. The first principles calculation were performed using the Layer Korringa-Kohn-Rostoker (LKKR) method. The theoretical thickness dependence of the exchange coupling between two semi-infinite Fe layers was calculated for pure Cu spacer thicknesses in the range of 0 < k < 16. The effect of the foreign atoms X on the exchange coupling was investigated using the structure with 9 AL Cu spacer as a reference sample. The calculated changes in the exchange coupling are in qualitative agreement with experiment.

  13. Adsorption, dissociation, penetration, and diffusion of N2 on and in bcc Fe: first-principles calculations.

    Science.gov (United States)

    Yeo, Sang Chul; Han, Sang Soo; Lee, Hyuck Mo

    2013-04-14

    We report first-principles calculations of adsorption, dissociation, penetration, and diffusion for the complete nitridation mechanism of nitrogen molecules on a pure Fe surface (bcc, ferrite phase). The mechanism of the definite reaction path was calculated by dividing the process into four steps. We investigated various reaction paths for each step including the energy barrier based on the climb image nudged elastic band (CI-NEB) method, and the complete reaction pathway was computed as the minimum energy path (MEP). The adsorption characteristics of nitrogen (N) and molecular nitrogen (N2) indicate that nitrogen atoms and molecules are energetically favorable at the hollow sites on pure Fe(100) and (110). The dissociation of the nitrogen molecule (N2) was theoretically supported by electronic structure calculations. The penetration of nitrogen from the surface to the sub-surface has a large energy barrier compared with the other steps. The activation energy calculated for nitrogen diffusion in pure bcc Fe was in good agreement with the experimental results. Finally, we confirmed the rate-determining step for the full nitridation reaction pathway. This study provides fundamental insight into the nitridation mechanism for nitrogen molecules in pure bcc Fe.

  14. Ultra-small, uniform, and single bcc-phased Fe(x)Co(1-x)/graphitic shell nanocrystals for T1 magnetic resonance imaging contrast agents.

    Science.gov (United States)

    Choi, In Ae; Li, Yan; Kim, Da Jeong; Pal, Mou; Cho, Jee-Hyun; Lee, Kyujoon; Jung, Myung-Hwa; Lee, Chulhyun; Seo, Won Seok

    2013-01-01

    We have synthesized ultra-small and uniform Fe(x)Co(1-x)/graphitic carbon shell (Fe(x)Co(1-x)/GC) nanocrystals (x=0.13, 0.36, 0.42, 0.50, 0.56, and 0.62, respectively) with average diameters of bcc FeCo structure, whereas the Fe(0.13)Co(0.87)/GC, Fe(0.36)Co(0.64)/GC, and Fe(0.42)Co(0.58)/GC nanocrystals have a mixed structure of bcc FeCo and fcc Co. The single bcc-phased Fe(x)Co(1-x)/GC nanocrystals functionalized with phospholipid-poly(ethylene glycol) (PL-PEG) in phosphate buffered saline (PBS) are demonstrated to be excellent T(1) MRI contrast agents.

  15. 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.

  16. 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.

  17. Anisotropy and roughness of the solid-liquid interface of BCC Fe.

    Science.gov (United States)

    Sun, Yongli; Wu, Yongquan; Lu, Xiuming; Li, Rong; Xiao, Junjiang

    2015-02-01

    Melting point T m and kinetic coefficient μ (a proportional constant between the interfacial velocity ν and undercooling ΔT), along with the structural roughness of the solid-liquid interface for body centered cubic (BCC) Fe were calculated by molecular dynamics (MD) simulation. All simulations applied the Sutton-Chen potential, and adopted average bond orientational order (ABOO) parameters together with Voronoi polyhedron method to characterize atomic structure and calculate atomic volume. Anisotropy of T m was found through about 20~40 K decreasing from [100] to [110] and continuously to [111]. Anisotropy of μ with three low index orientations was found as: μ s,[100] > > μ s,[110] > μ s,[111] for solidifying process and μ m,[100] > > μ m,[111] > μ m,[110] for melting process. Slight asymmetry between melting and solidifying was discovered from that the ratios of μ m/μ s are all slightly larger than 1. To explain these, interfacial roughness R int and area ratio S/S 0 (ratio of realistic interfacial area S and the ideal flat cross-sectional area S 0) were defined to verify the anisotropy of interfacial roughness under different supercoolings/superheatings. The results indicated interfacial roughness anisotropies were approximately [100] > [111] > [110]; the interface in melting process is rougher than that in solidifying process; asymmetry of interfacial roughness was larger when temperature deviation ΔT was larger. Anisotropy and asymmetry of interfacial roughness fitted the case of kinetic coefficient μ very well, which could give some explanations to the anisotropies of T m and μ.

  18. Data files for ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes.

    Science.gov (United States)

    Fellinger, Michael R; Hector, Louis G; Trinkle, Dallas R

    2017-02-01

    We present computed datasets on changes in the lattice parameter and elastic stiffness coefficients of bcc Fe due to substitutional Al, B, Cu, Mn, and Si solutes, and octahedral interstitial C and N solutes. The data is calculated using the methodology based on density functional theory (DFT) presented in Ref. (M.R. Fellinger, L.G. Hector Jr., D.R. Trinkle, 2017) [1]. All the DFT calculations were performed using the Vienna Ab initio Simulations Package (VASP) (G. Kresse, J. Furthmüller, 1996) [2]. The data is stored in the NIST dSpace repository (http://hdl.handle.net/11256/671).

  19. About oxide dispersion particles chemical compatibility with areas coherent dissipation/sub-grains of bcc-alloys in Fe - (Cr, V, Mo, W systems

    Directory of Open Access Journals (Sweden)

    Udovsky A.

    2016-01-01

    Full Text Available A concept of partial magnetic moments (PMM of the iron atoms located in the first ч four coordination spheres (1÷4 CS for bcc lattice have been introduced based on analysis of results obtained by quantum-mechanical calculations (QMC for volume dependence of the average magnetic moment ferromagnetic (FM Fe. The values of these moments have been calculated for pure bcc Fe and bcc - Fe-Cr alloys. This concept has been used to formulate a three sub-lattice model for binary FM alloys of the Fe-M systems (M is an alloying paramagnetic element. Physical reason for sign change dependence of the short-range order and mixing enthalpy obtained by QMCs for Fe-(Cr, V bcc phases has been found. Using this model it has been predicted that static displacements of Fe - atoms in alloy matrix increase with increasing the of CS number and result in reducing of the area of coherent dissipation (ACD size with growth of the dimension factor (DF in the Fe-(Cr, V, Mo, W systems in agreement with the X-ray experiments. It has been shown theoretically that anisotropy of spin- density in bcc lattice Fe and DF in binary Fe - (Cr, V, Mo, W systems is main factor for origins of segregations on small angle boundaries of ACD and sub-grains boundaries To prevent the coagulation of both ACD and sub-grains, and to increase the strength of alloys, it is advisable to add oxide dispersion particles into ferrite steel taking into account their chemical compatibility and coherent interfacing with the crystalline lattice of a ferrite matrix. Application of phase diagrams for binary and ternary the Fe-(Y, Zr-O systems to verify chemical compatibility of oxide dispersion particles with ferrite matrix have been discussed

  20. Magnetic properties and atomic ordering of BCC Heusler alloy Fe{sub 2}MnGa ribbons

    Energy Technology Data Exchange (ETDEWEB)

    Xin, Yuepeng; Ma, Yuexing; Luo, Hongzhi, E-mail: luo_hongzhi@163.com; Meng, Fanbin; Liu, Heyan

    2016-05-15

    The electronic structure, atomic disorder and magnetic properties of the Heusler alloy Fe{sub 2}MnGa have been investigated experimentally and theoretically. BCC Fe{sub 2}MnGa ribbon samples were prepared. Experimentally, a saturation magnetic moment (3.68 μ{sub B} at 5 K) much larger than the theoretical value (2.04 μ{sub B}) has been reported. First-principles calculations indicate that the difference is related to the Fe–Mn disorder between A, B sites, as can also be deduced from the XRD pattern. L2{sub 1} type Fe{sub 2}MnGa is a ferrimagnet with antiparallel Fe and Mn spin moments. However, when Fe–Mn disorder occurs, part of Mn moments will be parallel to Fe moments, and the Fe moments also clearly increase simultaneously. All this results in a total moment of 3.74 μ{sub B}, close to the experimental value.

  1. 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)

  2. FCC Fe2NiSi prepared by mechanical alloying and stabilization effect of L21B disorder on BCC Heusler structure

    Science.gov (United States)

    Luo, Hongzhi; Xin, Yuepeng; Ma, Yuexing; Liu, Bohua; Meng, Fanbin; Liu, Heyan; Liu, Enke; Wu, Guangheng

    2016-12-01

    Fe2NiSi FCC phase has been prepared by ball-milling successfully, which is different from the BCC Heusler phase prepared by arc-melting in previous literatures. The FCC Fe2NiSi is a ferromagnet with a lattice constant of 3.58 Å. The phase stability of the FCC and BCC Fe2NiSi has been compared by first-principles calculations. It has been found that the FCC structure has a lower total energy compared with the highly-ordered Heusler structures XA and L21, that is the reason why the FCC phase can be prepared by ball-milling. However, the Fe (A)-Ni (C) disorder in the BCC XA structure can lower its total energy further and make it smaller than the FCC phase. So the most stable structure in Fe2NiSi is L21B, as has been observed in the arc-melting sample. This can be explained from their DOS structures. The calculated total moments for the FCC and BCC phases agree with their Ms at 5 K quite well.

  3. Moment Mapping of bcc Fe1-xMnx Alloy Films on MgO(001)

    Science.gov (United States)

    Idzerda, Yves; Bhatkar, Harsh; Arenholz, Elke

    2015-03-01

    The magnetic moments of ~ 20 nm single crystal films of compositionally graded Fe1-xMnx films (0.1 Pauling curve and disappearance of the moment at x =0.15. By generating a compositional variation around this critical concentration and subsequently using spatially resolved mapping of the X-ray absorption at the Fe and Mn L3-edge using linear and circular polarized soft X-rays, the local composition and elemental moments can be simultaneously mapped across the surface of the sample. The Fe moment is found to gradually reduce with increasing Mn content with a very abrupt decline at x =0.15. Surprisingly, the Mn moment shows a very small net moment (<0.1 muB) at all compositions, suggesting a complicated Mn spin structure.

  4. FCC/BCC competition and enhancement of saturation magnetization in nanocrystalline Co-Ni-Fe films

    NARCIS (Netherlands)

    Chechenin, N. G.; Khomenko, E. V.; de Hosson, J. Th. M.

    2007-01-01

    The structure, chemical composition, and magnetic properties of electrochemically deposited nanocrystalline Co-Ni-Fe films were investigated using a number of techniques. A high saturation magnetic induction up to B-s = 21 kG was attained. An enhancement of the saturation magnetization compared to t

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

    Science.gov (United States)

    Granberg, F.; Terentyev, D.; Nordlund, K.

    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 Fe3C- (cementite-), Fe23C6- and Cr23C6-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 Cr23C6 carbide and the experimentally non-existing Fe23C6 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.

  6. 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.

  7. Modelling of primary bcc-Fe crystal growth in a Fe{sub 85}B{sub 15} amorphous alloy

    Energy Technology Data Exchange (ETDEWEB)

    Palumbo, M. [Dip. Chimica I.F.M. and NIS, Universita di Torino, via Giuria 9, 10125 Turin (Italy); Baricco, M. [Dip. Chimica I.F.M. and NIS, Universita di Torino, via Giuria 9, 10125 Turin (Italy)]. E-mail: marcello.baricco@unito.it

    2005-05-15

    A kinetic modelling of primary crystallization in metallic glasses, based on the CALPHAD approach and the moving boundary model, has been applied to the Fe-B system. The DICTRA software has been used to perform numerical calculations. Kinetic and thermodynamic parameters (atomic mobilities and thermodynamic factors) are required and they have been obtained from the literature. Various simulations have been performed in order to evaluate the influence of different parameters choice. The soft impingement effect has been discussed. Furthermore, amorphous Fe{sub 85}B{sub 15} samples have been prepared and examined by differential scanning calorimetry. Calculated and experimental results, both on continuous heating and isothermal conditions, have been compared.

  8. First-principles analysis of C2H2 molecule diffusion and its dissociation process on the ferromagnetic bcc-Fe110 surface.

    Science.gov (United States)

    Ikeda, Minoru; Yamasaki, Takahiro; Kaneta, Chioko

    2010-09-29

    Using the projector-augmented plane wave method, we study diffusion and dissociation processes of C(2)H(2) molecules on the ferromagnetic bcc-Fe(110) surface and investigate the formation process of graphene created by C(2)H(2) molecules. The most stable site for C(2)H(2) on the Fe surface is a hollow site and its adsorption energy is - 3.5 eV. In order to study the diffusion process of the C(2)H(2) molecule, the barrier height energies for the C atom, C(2)-dimer and CH as well as the C(2)H(2) molecule are estimated using the nudged elastic band method. The barrier height energy for C(2)H(2) is 0.71 eV and this indicates that the C(2)H(2) diffuses easily on this FM bcc-Fe(110) surface. We further investigate the two step dissociation process of C(2)H(2) on Fe. The first step is the dissociation of C(2)H(2) into C(2)H and H, and the second step is that of C(2)H into C(2) and H. Their dissociation energies are 0.9 and 1.2 eV, respectively. These energies are relatively small compared to the dissociation energy 7.5 eV of C(2)H(2) into C(2)H and H in the vacuum. Thus, the Fe surface shows catalytic effects. We further investigate the initial formation process of graphene by increasing the coverage of C(2)H(2). The formation process of the benzene molecule on the FM bcc(110) surface is also discussed. We find that there exists a critical coverage of C(2)H(2) which characterizes the beginning of the formation of the graphene.

  9. Structure and stability of He and He-vacancy clusters at a Σ5(310)/[001] grain boundary in bcc Fe from first-principles.

    Science.gov (United States)

    Zhang, Lei; Zhang, Ying; Lu, Guang-Hong

    2013-03-06

    We have studied the atomic structure and energetic stability of helium (He) and He-vacancy clusters in an iron (Fe) Σ5(310)/[001] grain boundary (GB) using a first-principles method. The He and He-vacancy clusters in the Fe GB are shown to exhibit high-symmetry structures. The equilibrium He-He distance in the clusters is ~1.70 Å, much smaller than 2.80 Å in the vacuum or 2.94 Å in a face centred cubic (fcc) crystal, indicating the attractive interaction between the He atoms due to the presence of Fe. The charge density surrounding He is demonstrated to decrease with an increasing number of He atoms in the clusters, leading to a positive binding energy of a He atom to the clusters. This suggests He and He-vacancy clusters can energetically trap more He atoms, which is responsible for the growth of the He-related clusters (He and He-vacancy clusters) and thus the He bubbles in the GB. The binding energy of an interstitial He atom to the He-related clusters is found generally lower in the GB than in a bcc crystal. Besides, the binding strengths of small He clusters to the GB and to a vacancy in a bcc matrix are compared, and the latter shows greater trapping strength to an interstitial He and a He(2) cluster. The magnetism of the Fe atoms near the GB as well as its variation caused by the He-related clusters is also investigated. The local magnetic moment variation of the Fe atoms in the system is enhanced to a different extent, depending on the size of the He-related clusters.

  10. 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.

  11. 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.

  12. A review of the irradiation evolution of dispersed oxide nanoparticles in the b.c.c. Fe-Cr system: Current understanding and future directions

    Science.gov (United States)

    Wharry, Janelle P.; Swenson, Matthew J.; Yano, Kayla H.

    2017-04-01

    Thus far, a number of studies have investigated the irradiation evolution of oxide nanoparticles in b.c.c. Fe-Cr based oxide dispersion strengthened (ODS) alloys. But given the inconsistent experimental conditions, results have been widely variable and inconclusive. Crystal structure and chemistry changes differ from experiment to experiment, and the total nanoparticle volume fraction has been observed to both increase and decrease. Furthermore, there has not yet been a comprehensive review of the archival literature. In this paper, we summarize the existing studies on nanoparticle irradiation evolution. We note significant observations with respect to oxide nanoparticle crystallinity, composition, size, and number density. We discuss four possible contributing mechanisms for nanoparticle evolution: ballistic dissolution, Ostwald ripening, irradiation-enhanced diffusion, and homogeneous nucleation. Finally, we propose future directions to achieve a more comprehensive understanding of irradiation effects on oxide nanoparticles in ODS alloys.

  13. Phase transition from fcc to bcc structure of the Cu-clusters during nanocrystallization of Fe{sub 85.2}Si{sub 1}B{sub 9}P{sub 4}Cu{sub 0.8} soft magnetic alloy

    Energy Technology Data Exchange (ETDEWEB)

    Nishijima, Masahiko; Matsuura, Makoto; Takenaka, Kana; Takeuchi, Akira; Makino, Akihiro [Research and Development Center for Ultra High Efficiency Nano-crystalline Soft Magnetic Material, Institute for Materials Research, Tohoku University, Sendai, Miyagi, 980 (Japan); Ofuchi, Hironori [Industrial Application Division, Japan Synchrotron Radiation Research Institute (JASRI) Kouto, Sayo, Hyogo 679-5198 (Japan)

    2014-05-15

    A role of Cu on the nanocrystallization of an Fe{sub 85.2}Si{sub 1}B{sub 9}P{sub 4}Cu{sub 0.8} 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 Fe{sub 3}(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, T{sub x1} = 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, ΔG{sub fcc} {sub −} {sub bcc}, which causes phase transition of the Cu clusters from fcc to bcc structure.

  14. 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...

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

    Science.gov (United States)

    Nakashima, Kenichi; Stoller, Roger E; Xu, Haixuan

    2015-08-26

    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.

  16. 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.

  17. 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

    2012-11-09

    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.

  18. 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.

  19. On hyper BCC-algebras

    OpenAIRE

    Borzooei, R. A.; Dudek, W. A.; Koohestani, N.

    2006-01-01

    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.

  20. 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.

  1. Comparison of Microstructural and Morphological Properties of Electrodeposited Fe-Cu Thin Films with Low and High Fe : Cu Ratio

    Directory of Open Access Journals (Sweden)

    Umut Sarac

    2013-01-01

    Full Text Available Fe-Cu films with low and high Fe : Cu ratio have been produced from the electrolytes with different Fe ion concentrations at a constant deposition potential of −1400 mV versus saturated calomel electrode (SCE by electrodeposition technique onto indium tin oxide (ITO coated conducting glass substrates. It was observed that the variation of Fe ion concentration in the electrolyte had a very strong influence on the compositional, surface morphological, and microstructural properties of the Fe-Cu films. An increase in the Fe ion concentration within the plating bath increased the Fe content, consequently Fe : Cu ratio within the films. The crystallographic structure analysis showed that the Fe-Cu films had a mixture of face-centered cubic (fcc Cu and body centered cubic (bcc α-Fe phases. The average crystallite size decreased with the Fe ion concentration. The film electrodeposited from the electrolyte with low Fe ion concentration exhibited a morphology consisting of dendritic structures. However, the film morphology changed from dendritic structure to cauliflower-like structure at high Fe ion concentration. The surface roughness and grain size were found to decrease significantly with increasing Fe ion concentration in the electrolyte. The significant differences observed in the microstructural and morphological properties caused by the change of Fe ion concentration in the electrolyte were ascribed to the change of Fe : Cu ratio within the films.

  2. 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.

  3. Smarandache hyper BCC-algebra

    OpenAIRE

    A. Ahadpanah; Borumand Saeid, A.

    2011-01-01

    In this paper, we define the Smarandache hyper BCC-algebra, and Smarandache hyper BCC-ideals of type 1, 2, 3 and 4. We state and prove some theorems in Smarandache hyper BCC -algebras, and then we determine the relationships between these hyper ideals.

  4. DISLOCATION STRUCTURE OF FCC COPPER/BCC IRON INTERPHASE INTERFACES

    OpenAIRE

    C Forwood

    1990-01-01

    The Burgers vectors and geometry of the interfacial dislocation structure in fcc/bcc interfaces in a Cu+25 wt.% Fe alloy are analysed using TEM and the technique of image matching. The Burgers vectors are shown to be differences of the Cu and Fe lattice vectors and the interfacial structure is interpreted in terms of a CSL/DSC model.

  5. 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.

  6. Comparison of induced damage, range, reflection, and sputtering yield between amorphous, bcc crystalline, and bubble-containing tungsten materials under hydrogen isotope and noble gas plasma irradiations

    Science.gov (United States)

    Saito, Seiki; Nakamura, Hiroaki; Tokitani, Masayuki

    2017-01-01

    Binary-collision-approximation simulation of hydrogen isotope (i.e., hydrogen, deuterium, and tritium) and noble gas (i.e., helium, neon, and argon) injections into tungsten materials is performed. Three tungsten structures (i.e., amorphous, bcc crystalline, and helium bubble-containing structures) are prepared as target materials. Then, the trajectories of incident atoms, the distribution of recoil atoms, the penetration depth range of incident atoms, the sputtering yield, and the reflection rate are carefully investigated for these target materials.

  7. Electronic structure of metastable bcc Cu-Cr alloy thin films: Comparison of electron energy-loss spectroscopy and first-principles calculations.

    Science.gov (United States)

    Liebscher, C H; Freysoldt, C; Dennenwaldt, T; Harzer, T P; Dehm, G

    2016-07-12

    Metastable Cu-Cr alloy thin films with nominal thickness of 300nm and composition of Cu67Cr33 (at%) are obtained by co-evaporation using molecular beam epitaxy. The microstructure, chemical phase separation and electronic structure are investigated by transmission electron microscopy (TEM). The thin film adopts the body-centered cubic crystal structure and consists of columnar grains with ~50nm diameter. Aberration-corrected scanning TEM in combination with energy dispersive X-ray spectroscopy confirms compositional fluctuations within the grains. Cu- and Cr-rich domains with composition of Cu85Cr15 (at%) and Cu42Cr58 (at%) and domain size of 1-5nm are observed. The alignment of the interface between the Cu- and Cr-rich domains shows a preference for {110}-type habit plane. The electronic structure of the Cu-Cr thin films is investigated by electron energy loss spectroscopy (EELS) and is contrasted to an fcc-Cu reference sample. The experimental EEL spectra are compared to spectra computed by density functional theory. The main differences between bcc-and fcc-Cu are related to differences in van Hove singularities in the electron density of states. In Cu-Cr solid solutions with bcc crystal structure a single peak after the L3-edge, corresponding to a van Hove singularity at the N-point of the first Brillouin zone is observed. Spectra computed for pure bcc-Cu and random Cu-Cr solid solutions with 10at% Cr confirm the experimental observations. The calculated spectrum for a perfect Cu50Cr50 (at%) random structure shows a shift in the van Hove singularity towards higher energy by developing a Cu-Cr d-band that lies between the delocalized d-bands of Cu and Cr.

  8. Electron diffraction study of the plastic relaxation of MgO epitaxially grown on BCC FeV(001) alloys by varying the lattice mismatch

    Science.gov (United States)

    Bonell, Frédéric; Andrieu, Stéphane

    2017-02-01

    The epitaxial growth of MgO on Fe1 - xVx buffer layers with adjustable lattice parameter is studied by electron diffraction (RHEED) in real time. At the onset of plastic relaxation in the MgO layer, a clear splitting of the diffraction rods is observed in directions, as well as an increase in their length in the directions. Splitting along is also made visible through image background subtraction. These features originate from the surface strain above misfit dislocations, as previously proposed to account for satellite spots in LEED measurements. This explanation is supported by simulations of the diffraction patterns using kinematic diffraction theory. Observation of the diffraction rods splitting is shown to be a powerful way to check the presence of dislocations in MgO tunnel barriers and to accurately determine the critical thickness of plastic relaxation.

  9. Behavior of a self-interstitial-atom type dislocation loop in the periphery of an edge dislocation in BCC-Fe

    Directory of Open Access Journals (Sweden)

    Sho Hayakawa

    2016-12-01

    Full Text Available The behavior of the dislocation loop of a self-interstitial atom (SIA near an edge dislocation and its conservative climb process were modeled in body-centered cubic Fe by incorporating loop rotation. The stable position of the loop and its rotational angle due to the interaction with an edge dislocation were evaluated through molecular dynamics simulations and calculations of the isotropic elasticity. The results were used as input variables in kinetic Monte Carlo simulations to model the absorption of the loop by the dislocation via a conservative climb. Loop rotation was found to affect the velocity of the conservative climb only at short-distances because the gradient in the interaction energy between the dislocation and an atom at the edge of the loop, which is a driving force of the conservative climb, could not be precisely evaluated without loop rotation. Depending on the distance between the dislocation and the loop, allowing the loop rotation resulted in either an increase or decrease in the velocity of the conservative climb.

  10. 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.

  11. T-fuzzy multiply positive implicative BCC-ideals of BCC-algebras

    OpenAIRE

    Jianming Zhan; Zhisong Tan

    2003-01-01

    The concept of fuzzy multiply positive BCC-ideals of BCC-algebras is introduced, and then some related results are obtained. Moreover, we introduce the concept of T-fuzzy multiply positive implicative BCC-ideals of BCC-algebras and investigate T-product of T-fuzzy multiply positive implicative BCC-ideals of BCC-algebras, examining its properties. Using a t-norm T, the direct product and T-product of T-fuzzy multiply positive implicative BCC-ideals of BCC-algebras are discussed and their...

  12. Hyperfine interactions on iron nuclei in the BCC and fractally decomposed BCC/FCC mixed phase iron-gold alloys

    Energy Technology Data Exchange (ETDEWEB)

    Blachowski, A. [Moessbauer Spectroscopy Division, Institute of Physics, Pedagogical University, PL-30-084 Krakow, ul. Podchorazych 2 (Poland); Ruebenbauer, K. [Moessbauer Spectroscopy Division, Institute of Physics, Pedagogical University, PL-30-084 Krakow, ul. Podchorazych 2 (Poland)], E-mail: sfrueben@cyf-kr.edu.pl; Przewoznik, J.; Zukrowski, J. [Solid State Physics Department, Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, PL-30-059 Krakow, Al. Mickiewicza 30 (Poland)

    2008-06-30

    Iron-gold alloys for the gold concentration ranging from 1 at.% till 70 at.% were investigated by means of the {sup 57}Fe-14.4 keV Moessbauer spectroscopy, X-ray diffraction and scanning electron microscopy. Samples were prepared by arc melting of the elements, and investigated as cast and after annealing. A single BCC phase is obtained for the gold concentration up to about 3 at.%, while for the higher gold concentration one obtains mixed phase samples containing BCC and FCC phases both. The BCC phase is ferromagnetically ordered at room temperature. Contributions to the charge and spin density on iron atoms in the BCC phase due to the gold impurities were determined up to the second neighbors. The FCC phase is either magnetically ordered at room temperature or it is paramagnetic at the above temperature depending upon iron concentration, as the magnetic transition temperature is increasing with the increasing iron concentration. BCC/FCC mixed phase samples are characterized by very small crystallites (nanoparticles) of both phases. These nanoparticles form hierarchical fractal structures on the scale ranging from more than 1 mm till less than 30 nm.

  13. Magnetic coupling in 3d transition-metal monolayers and bilayers on bcc (100) iron

    DEFF Research Database (Denmark)

    Mirbt, S.; Eriksson, O.; Johansson, B.;

    1995-01-01

    We have calculated the magnetization profile in the (100) surface of bcc Fe covered by a monolayer or a bilayer of 3d transition metals. The calculated trends are explained in terms of the hybridization between the 3d states of the overlayer and the Fe substrate.......We have calculated the magnetization profile in the (100) surface of bcc Fe covered by a monolayer or a bilayer of 3d transition metals. The calculated trends are explained in terms of the hybridization between the 3d states of the overlayer and the Fe substrate....

  14. On some generalizations of BCC-algebras

    CERN Document Server

    Dudek, Wieslaw A

    2012-01-01

    We describe weak BCC-algebras (also called BZ-algebras) in which the condition $(xy)z=(xz)y$ is satisfied only in the case when elements $x,y$ belong to the same branch. We also characterize branchwise commutative and branchwise implicative weak BCC-algebras satisfying this condition. We also describe connections between various types of implicative weak BCC-algebras.

  15. 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.

  16. Multiscale simulations and ductile-brittle analyses of the atomistic cracks in BCC Ta, Fe and W%钽、铁、钨三种体心立方金属裂纹的多尺度模拟及韧脆性分析∗

    Institute of Scientific and Technical Information of China (English)

    杜浩; 倪玉山

    2016-01-01

    In order to better understand the fracture mechanism of body-centered-cubic (BCC) metal, the multiscale quasi-continuum method (QC) is employed to analyze the nano-sized mode I cracks of three kinds of BCC metal materials, i.e., Ta, Fe and W. The plastic deformation near the crack tip and the brittle cleavage process are both investigated. The simulation result shows that there are different ductile-brittle behaviors in the cracks of different BCC materials. In the same loading range, the plastic deformation, such as dislocation nucleation and emission, stacking faults and twinning, is the main phenomenon for the crack of BCC-Ta. For the crack of BCC-Fe, plastic deformation and brittle cleavage are observed successively. At the initial stage, plastic deformation is dominant, which is similar to the crack of Ta. As loading increases, the crack begins to propagate, which differs from the crack of Ta. At first, the crack propagates along the initial direction [001], but then turns to [0ˆ11] as the surface energy of {110} is lower than that of {0ˆ11}. With the crack propagating, the crack tip is blunted by the plastic deformation, which is consistent with experimental results. As for BCC-W, the crack is found to propagate as brittle cleavage without plastic deformation at first. And the brittle cleavage is dominant all the time, which is a significant difference between W and the other two materials. In addition to the atomistic simulation, some theoretical calculations are also performed to analyze the ductile-brittle behaviors of the cracks. By an atomic slip model, the generalized stacking fault curves of BCC Ta, Fe and W are generated, which exhibit the unstable stacking fault energies of these materials. Based on the unstable stacking fault energy, two theoretical ductile-brittle criterions are analyzed. For the Rice-criterion, the result shows that the dislocation condition is met before cleavage for Ta and Fe, while for W the cleavage occurs before dislocation

  17. COMPUTER SIMULATION OF THE STRUCTURE OF bcc/hcp AND bcc/9R MARTENSITE INTERFACES

    OpenAIRE

    Barcelo, G.; Crocker, A.

    1982-01-01

    The structures of two interfaces of martensitic transformations in Cu Zn based alloys have been investigated using computer simulation techniques. A new interatomic potential has been developed which is assumed to represent all interactions between atoms in the parent bcc phase and the product hcp and 9R phases. Stable relaxed structures of bcc/hcp and bcc/9R interfaces have been found. In both cases the interface migrates into the bcc phase during the relaxation process. The boundary in the ...

  18. T-fuzzy multiply positive implicative BCC-ideals of BCC-algebras

    Directory of Open Access Journals (Sweden)

    Jianming Zhan

    2003-01-01

    of BCC-algebras, examining its properties. Using a t-norm T, the direct product and T-product of T-fuzzy multiply positive implicative BCC-ideals of BCC-algebras are discussed and their properties are investigated.

  19. Annihilators on weakly standard BCC-algebras

    OpenAIRE

    R. Halaš; L. Plojhar

    2005-01-01

    In a recent paper the authors presented a new construction of BCC-algebras derived from posets with the top element 1. Resulting BCC-algebras, called weakly standard, are those for which every 4-element subset containing 1 is a subalgebra. In this paper we continue our investigations focusing on the properties of their lattices of congruence kernels.

  20. Vismodegib in the treatment of advanced BCC.

    Science.gov (United States)

    O'Kane, G M; Lyons, T; McDonald, I; Mulligan, N; Moloney, F J; Murray, D; Kelly, C M

    2014-01-01

    Basal-cell carcinoma (BCC) is the most commonly diagnosed malignancy, comprising over 80 per thousand of non-melanoma skin cancers. Surgical excision is adequate treatment for most BCC's. Options are however limited for the minority of patients presenting with locally advanced inoperable or metastatic BCC. The Hedgehog signalling pathway is a critical driver in the pathogenesis of both sporadic and hereditary BCC. On 31st January 2012, based on a phase II clinical trial the US Food and Drug Administration approved Vismodegib (Erivedge, Roche) a first-in-class, small-molecule oral Hedgehog-inhibitor for the treatment of locally advanced inoperable and metastatic BCC. We present our experience treating the first Irish patient with this agent.

  1. PREDICTION OF YIELD FUNCTIONS ON BCC POLYCRYSTALS

    Institute of Scientific and Technical Information of China (English)

    Huang Mojia; Fu Mingfu; Zheng Chaomei

    2006-01-01

    By the nonlinear optimization theory, we predict the yield function of single BCC crystals in Hill's criterion form. Then we give a formula on the macroscopic yield function of a BCC polycrystal Ω under Sachs' model, where the volume average of the yield functions of all BCC crystallites in Ω is taken as the macroscopic yield function of the BCC polycrystal. In constructing the formula, we try to find the relationship among the macroscopic yield function, the orientation distribution function (ODF), and the single BCC crystal's plasticity. An expression for the yield stress of a uniaxial tensile problem is derived under Taylor's model in order to compare the expression with that of the macroscopic yield function.

  2. Elemental moment variation of bcc FexMn1-x on MgO(001)

    Science.gov (United States)

    Bhatkar, H.; Snow, R. J.; Arenholz, E.; Idzerda, Y. U.

    2017-02-01

    We report the growth, structural characterization, and electronic structure evolution of epitaxially grown bcc FexMn1-x on MgO(001). It is observed that the 20 nm thick FexMn1-x alloy films remained bcc from 0.65≤x≤1, much beyond the bulk stability range of 0.88≤x≤1. X-ray absorption spectroscopy and X-ray magnetic circular dichroism show that both the Fe and Mn L3 binding energies slightly increase with Mn incorporation and that the elemental moment of Fe in the 20 nm crystalline bcc alloy film remain nearly constant, then shows a dramatic collapse near x 0.84. The Mn MCD intensity is found to be small at all compositions that exhibit ferromagnetism

  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. 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.

  5. 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.

  6. 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.

  7. Metastable bcc phase formation in 3d ferromagnetic transition metal thin films sputter-deposited on GaAs(100) substrates

    Energy Technology Data Exchange (ETDEWEB)

    Minakawa, Shigeyuki, E-mail: s-minakawa@futamoto.elect.chuo-u.ac.jp; Ohtake, Mitsuru; Futamoto, Masaaki [Faculty of Science and Engineering, Chuo University, Bunkyo-ku, Tokyo 112-8551 (Japan); Kirino, Fumiyoshi [Graduate School of Fine Arts, Tokyo University of the Arts, Taito-ku, Tokyo 110-8714 (Japan); Inaba, Nobuyuki [Faculty of Engineering, Yamagata University, Yonezawa, Yamagata 992-8510 (Japan)

    2015-05-07

    Co{sub 100−x}Fe{sub x} and Ni{sub 100−y}Fe{sub y} (at. %, x = 0–30, y = 0–60) films of 10 nm thickness are prepared on GaAs(100) substrates at room temperature by using a radio-frequency magnetron sputtering system. The detailed growth behavior is investigated by in-situ reflection high-energy electron diffraction. (100)-oriented Co and Ni single-crystals with metastable bcc structure are formed in the early stage of film growth, where the metastable structure is stabilized through hetero-epitaxial growth. With increasing the thickness up to 2 nm, the Co and the Ni films start to transform into more stable hcp and fcc structures through atomic displacements parallel to bcc(110) slide planes, respectively. The stability of bcc phase is improved by adding a small volume of Fe atoms into a Co film. The critical thickness of bcc phase formation is thicker than 10 nm for Co{sub 100−x}Fe{sub x} films with x ≥ 10. On the contrary, the stability of bcc phase for Ni-Fe system is less than that for Co-Fe system. The critical thicknesses for Ni{sub 100−y}Fe{sub y} films with y = 20, 40, and 60 are 1, 3, and 5 nm, respectively. The Co{sub 100−x}Fe{sub x} single-crystal films with metastable bcc structure formed on GaAs(100) substrates show in-plane uniaxial magnetic anisotropies with the easy direction along GaAs[011], similar to the case of Fe film epitaxially grown on GaAs(100) substrate. A Co{sub 100−x}Fe{sub x} film with higher Fe content shows a higher saturation magnetization and a lower coercivity.

  8. Hydrogenation properties and crystal structure of the single BCC (Ti{sub 0.355}V{sub 0.645}){sub 100-x}M{sub x} alloys with M=Mn, Fe, Co, Ni (x=7, 14 and 21)

    Energy Technology Data Exchange (ETDEWEB)

    Challet, S. [Laboratoire de Chimie Metallurgique des Terres Rares, UPR209, CNRS, 2 rue H. Dunant, F-94320 Thiais Cedex (France); Latroche, M. [Laboratoire de Chimie Metallurgique des Terres Rares, UPR209, CNRS, 2 rue H. Dunant, F-94320 Thiais Cedex (France)]. E-mail: michel.latroche@iscsa.cnrs.fr; Heurtaux, F. [RENAULT, Direction de la Recherche, TCR-GRA-075, 1 av. Du Golfe, F-78288 Guyancourt (France)

    2007-07-31

    The structural and hydrogenation properties of the (Ti{sub 0.355}V{sub 0.645}){sub 100-x}M{sub x} (x=7, 14 and 21) alloys with M=Mn, Fe, Co and Ni and their hydrides have been investigated. The limit of solubility of the M element in the solid solution at constant Ti/V ratio (0.55) increases from Ni to Mn, respectively, from 7 at.% to more than 14 at.% at 1273 K. For the single phase BCC alloys, the hydrogen capacities reach about 4 wt.% at room temperature under 2 MPa but the reversible capacity at 298 K is low for the (Ti{sub 0.355}V{sub 0.645}){sub 93}M{sub 7} alloys. However, the cell volume reduction induced by the increasing substitution of the M element leads to a reversible capacity of 2 wt.% at room temperature for the (Ti{sub 0.355}V{sub 0.645}){sub 86}Fe{sub 14} alloy. Moreover, the influence of the M element is observed on the equilibrium pressure since destabilization of the hydride is larger for Fe than Mn beyond geometrical consideration. Evolution of the structural parameters during absorption and desorption have been studied by neutron and X-ray diffraction for the Mn (x=7) and Fe (x=14) alloys, respectively. For the system (Ti{sub 0.355}V{sub 0.645}){sub 93}Mn{sub 7}-H{sub 2}, only one hydride is observed with a FCC-type structure (Fm3bar m). The hydrogen sites have been determined by neutron diffraction for the fully charge dihydride (Ti{sub 0.355}V{sub 0.645}){sub 93}Mn{sub 7}D{sub 1.88}. For the system (Ti{sub 0.355}V{sub 0.645}){sub 86}M{sub 14}-H{sub 2}, the fully charged hydride exhibits a FCC-type structure (Fm3bar m) whereas the intermediate one shows a tetragonal symmetry (/4/mmm). The stability domain of the tetragonal phase ranges from 0.75 to 0.92H/M.

  9. Comparison of electrochemical performances of olivine NaFePO4 in sodium-ion batteries and olivine LiFePO4 in lithium-ion batteries

    Science.gov (United States)

    Zhu, Yujie; Xu, Yunhua; Liu, Yihang; Luo, Chao; Wang, Chunsheng

    2012-12-01

    Carbon-coated olivine NaFePO4 (C-NaFePO4) spherical particles with a uniform diameter of ~80 nm are obtained by chemical delithiation and subsequent electrochemical sodiation of carbon-coated olivine LiFePO4 (C-LiFePO4), which is synthesized by a solvothermal method. The C-NaFePO4 electrodes are identical (particle size, particle size distribution, surface coating, and active material loading, etc.) to C-LiFePO4 except that Li ions in C-LiFePO4 are replaced by Na ions, making them ideal for comparison of thermodynamics and kinetics between C-NaFePO4 cathode in sodium-ion (Na-ion) batteries and C-LiFePO4 in lithium-ion (Li-ion) batteries. In this paper, the equilibrium potentials, reaction resistances, and diffusion coefficient of Na in C-NaFePO4 are systematically investigated by using the galvanostatic intermittent titration technique (GITT), electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV), and compared to those of the well-known LiFePO4 cathodes in Li-ion batteries. Due to the lower diffusion coefficient of Na-ion and higher contact and charge transfer resistances in NaFePO4 cathodes, the rate performance of C-NaFePO4 in Na-ion batteries is much worse than that of C-LiFePO4 in Li-ion batteries. However, the cycling stability of C-NaFePO4 is almost comparable to C-LiFePO4 by retaining 90% of its capacity even after 100 charge-discharge cycles at a charge-discharge rate of 0.1 C.Carbon-coated olivine NaFePO4 (C-NaFePO4) spherical particles with a uniform diameter of ~80 nm are obtained by chemical delithiation and subsequent electrochemical sodiation of carbon-coated olivine LiFePO4 (C-LiFePO4), which is synthesized by a solvothermal method. The C-NaFePO4 electrodes are identical (particle size, particle size distribution, surface coating, and active material loading, etc.) to C-LiFePO4 except that Li ions in C-LiFePO4 are replaced by Na ions, making them ideal for comparison of thermodynamics and kinetics between C-NaFePO4 cathode in

  10. Comparison of electrochemical performances of olivine NaFePO4 in sodium-ion batteries and olivine LiFePO4 in lithium-ion batteries.

    Science.gov (United States)

    Zhu, Yujie; Xu, Yunhua; Liu, Yihang; Luo, Chao; Wang, Chunsheng

    2013-01-21

    Carbon-coated olivine NaFePO(4) (C-NaFePO(4)) spherical particles with a uniform diameter of ∼80 nm are obtained by chemical delithiation and subsequent electrochemical sodiation of carbon-coated olivine LiFePO(4) (C-LiFePO(4)), which is synthesized by a solvothermal method. The C-NaFePO(4) electrodes are identical (particle size, particle size distribution, surface coating, and active material loading, etc.) to C-LiFePO(4) except that Li ions in C-LiFePO(4) are replaced by Na ions, making them ideal for comparison of thermodynamics and kinetics between C-NaFePO(4) cathode in sodium-ion (Na-ion) batteries and C-LiFePO(4) in lithium-ion (Li-ion) batteries. In this paper, the equilibrium potentials, reaction resistances, and diffusion coefficient of Na in C-NaFePO(4) are systematically investigated by using the galvanostatic intermittent titration technique (GITT), electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV), and compared to those of the well-known LiFePO(4) cathodes in Li-ion batteries. Due to the lower diffusion coefficient of Na-ion and higher contact and charge transfer resistances in NaFePO(4) cathodes, the rate performance of C-NaFePO(4) in Na-ion batteries is much worse than that of C-LiFePO(4) in Li-ion batteries. However, the cycling stability of C-NaFePO(4) is almost comparable to C-LiFePO(4) by retaining 90% of its capacity even after 100 charge-discharge cycles at a charge-discharge rate of 0.1 C.

  11. Thermal Stability Comparison of Nanocrystalline Fe-Based Binary Alloy Pairs

    Science.gov (United States)

    Clark, B. G.; Hattar, K.; Marshall, M. T.; Chookajorn, T.; Boyce, B. L.; Schuh, C. A.

    2016-06-01

    The widely recognized property improvements of nanocrystalline (NC) materials have generated significant interest; yet, they have been difficult to realize in engineering applications due to the propensity for grain growth in these interface-dominated systems. Although traditional pathways to thermal stabilization can slow the mobility of grain boundaries, recent theories suggest that solute segregation in NC alloys can reduce the grain boundary energy such that thermodynamic stabilization is achieved. Following the predictions of Murdoch et al., here we compare for the first time the thermal stability of a predicted NC stable alloy (Fe-10 at.% Mg) with a predicted non-NC stable alloy (Fe-10 at.% Cu) using the same processing and characterization methodologies. Results show improved thermal stability of the Fe-Mg alloy in comparison with the Fe-Cu, and thermally-evolved microstructures that are consistent with those predicted by Monte Carlo simulations.

  12. On fuzzy BCC-ideals over a t-norm

    OpenAIRE

    Dudek, W. A.; JUN, Y. B.

    2000-01-01

    Using a t-norm T, the notion of T-fuzzy BCC-ideals of BCC-algebras is introduced, and some of their properties are investigated. Connections between different types of fuzzy BCC-ideals induced by t-norms are described.

  13. Defect Studies in bcc and fcc Iron

    OpenAIRE

    Ghorai, A.; Arjun Das

    2012-01-01

    Variation of vacancy formation energy (EF1v) with rc of Ashcroft's empty core model potential (AECMP) model for different exchange and correlation functions (ECFs) show almost independent nature but slight variation with ECF for both bcc α iron and fcc γ iron.

  14. Systemic treatments for basal cell carcinoma (BCC): the advent of dermato-oncology in BCC.

    Science.gov (United States)

    Ali, F R; Lear, J T

    2013-07-01

    Basal cell carcinoma (BCC) is the most common cancer in the U.K. and its incidence is increasing. Vismodegib, a hedgehog pathway inhibitor, has recently been licensed by the U.S. Food and Drug Administration for treatment of advanced BCC. Phase 2 trials have demonstrated efficacy in cases of locally advanced and metastatic BCC, as well as cases of hereditary basal cell naevus (Gorlin) syndrome. Side-effects are frequent and considerable and include myalgia, taste disturbance, alopecia, weight loss and fatigue. Further research is needed to investigate means of circumventing these side-effects, and longitudinal data are required to assess the long-term benefits of, and the nature of resistance to, this novel class of agents. Alternative hedgehog inhibitors are currently in clinical development. We review the current data pertaining to this novel treatment modality and discuss its likely future role in the management of BCC.

  15. 22 CFR 41.33 - Nonresident alien Canadian border crossing identification card (BCC).

    Science.gov (United States)

    2010-04-01

    ... identification card (BCC). 41.33 Section 41.33 Foreign Relations DEPARTMENT OF STATE VISAS VISAS: DOCUMENTATION... Nonresident alien Canadian border crossing identification card (BCC). (a) Validity of Canadian BCC. A Canadian BCC or the BCC portion of a Canadian B-1/B-2 Visa/BCC issued to a permanent resident of...

  16. Comparison of LiFePO4 from different sources

    Energy Technology Data Exchange (ETDEWEB)

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

    2004-06-21

    The lithium iron phosphate chemistry is plagued by the poor conductivity and slow 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 LiFePO{sub 4} powders and/or electrodes from six different sources and used a combined model-experimental approach to compare the performance. Samples ranged from 0.4% to 15% ''in-situ'' carbon. In addition, particle sizes varied by as much as an order of magnitude between samples. The study detailed in this manuscript allows us to provide insight into the relative importance of the conductivity of the samples compared to the particle size, the impact of having a distribution in particle sizes, and ideas for making materials in order to maximize the power capability of this chemistry.

  17. Comparison of LiFePO4 from different sources

    Energy Technology Data Exchange (ETDEWEB)

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

    2003-11-25

    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 carbon coating to one with 15 percent coating. In addition, particle sizes varied by as much as a order of magnitude between samples. The study detailed in this manuscript allows us to provide insight into the relative importance of the conductivity of the samples compared to the particle size, the impact of dopant on performance and ideas for making materials in order to maximize the power capability of this chemistry.

  18. Fuzzy Ideals and Congruences in BCC-algebras%BCC-代数的模糊理想与同余

    Institute of Scientific and Technical Information of China (English)

    彭家寅

    2010-01-01

    引入BCC-代数的一种新的模糊理想,并研究了它的性质,讨论了BCC-代数中模糊BCC-子代数、模糊BCK-子代数、模糊BCC-理想、模糊BCK-理想四者间的关系,给出了BCC-代数的模糊BCC-理想与BCC-代数的积代数的模糊BCC-理想二者间的关系,揭示了BCC-代数的模糊BCC-理想与同余之间的联系,讨论了由模糊BBC-理想诱导的商BCC-代数. 最后,研究了模糊BCC-理想与模糊BCK-子代数的同态象和同态逆象,建立了模糊同态基本定理.

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

    Science.gov (United States)

    Belozerov, A S; Anisimov, V I

    2014-09-17

    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.

  20. 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.

  1. BCC-代数的不分明化理想%On Fuzzifying Ideals in BCC-algebras

    Institute of Scientific and Technical Information of China (English)

    彭家寅

    2009-01-01

    通过一元谓词和采用格值逻辑语义方法推广了不分明化BCC-代数,引入了BCC代数的不分明化BCH-子代数、不分明化BCK-理想和不分明化BCC-理想的概念,讨论了它们的性质和它们间的关系.研究了BCC-代数的不分明化BCH-子代数(不分明化BCK-理想、不分明化BCC-理想)的同态象和同态原象,讨论了BCC-代数的不分明化BCH-子代数(不分明化BCK-理想、不分明化BCC-理想)的积代数的性质.%The fuzzifying BCC-algebra is extended by a unary predicate and by adopting the semantic method of lattice valued logic, and the concepts of fuzzifying subalgebras, fuzzifying BCK-ideals and fuzzifying BCC-ideais in BCC-algebras are defined, and their properties and relations among them are discussed. How to deal with the homomorphic images and inverse images of fuzzifying subalgebras, fuzzifying BCK-ideals and fuzzifying BCC-ideals are studied. Some properties of the product of two fuzzifying subalgebras (fuzzifying BCK-ideals, fuzzifying BCC-ideals)are investigated.

  2. Atomistic Monte Carlo simulations of the diffusion of P and C near grain boundaries in BCC iron

    Energy Technology Data Exchange (ETDEWEB)

    Binkele, P.; Kizler, P. [MPA, Univ. Stuttgart, Stuttgart (Germany); Schmauder, S. [IMWF, Univ. Stuttgart, Stuttgart (Germany)

    2004-07-01

    It is well known that thermal ageing of steels can be caused by the segregation of phosphorus (P) and carbon (C) to grain boundaries. Atomistic Monte Carlo simulations of the diffusion of P and C to grain boundaries in bcc iron will allow, if validated, predictions of the time-dependent segregation. Simulations of the Fe-P-C system are presented, where the diffusion of Fe and P is realized via a vacancy mechanism and the diffusion of C is realized via an interstitial mechanism. Time-dependent segregations have been simulated for different temperatures and start conditions and are found to follow Johnson-Mehl-Avrami laws. A comparison of the simulation results with available AES (Auger Electron Spectroscopy) data shows close agreement with respect to P segregation. In simulations starting with a pre-filled grain boundary in increase of P and a decrease of C in the grain boundary are found where the decrease of C proceeds significantly faster than the increase of P for any temperature. The temperature-dependent ratios of the different speeds of P- and C-segregation, due to their different diffusion mechanisms, are calculated as a result of the simulations. (orig.)

  3. 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.

  4. The effect of strain for N2 dissociation on Fe surfaces

    DEFF Research Database (Denmark)

    Logadottir, Ashildur; Nørskov, Jens Kehlet

    2001-01-01

    constant, the barrier for the N2 dissociation is lowered. The same effect can be achieved by having a pseudomorphic Fe layer on a Ru(0001) surface. The dissociation barrier on the strained Fe overlayer is lower than on the unperturbed bcc-Fe(110) surface by an amount given primarily by the strain...... in the overlayer. Calculations on another closed packed Fe surface, bcc-Fe(110) are also reported. (C) 2001 Elsevier Science B.V. All rights reserved....

  5. Identifying patients at risk for recurrent or advanced BCC.

    Science.gov (United States)

    Hamid, Omid; Goldenberg, Gary

    2013-11-01

    Basal cell carcinoma (BCC) is a common skin cancer and its incidence is on the rise worldwide. Clinical presentation and histologic examination are used for diagnosis and to stratify BCCs as either low- or high-risk for recurrence or development of advanced disease. A number of surgical and nonsurgical options are available for BCC. BCC is most often managed with a surgical approach, but not all tumors and patients are suitable for surgery. Vismodegib is a recently approved first-in-class hedgehog pathway inhibitor that has expanded options for patients who have locally advanced or metastatic BCC.

  6. Enhanced production of histamine dehydrogenase by Natrinema gari BCC 24369 in a non-sterile condition.

    Science.gov (United States)

    Chaikaew, Siriporn; Powtongsook, Sorawit; Boonpayung, Somphop; Benjakul, Soottawat; Visessanguan, Wonnop

    2015-01-01

    The production of histamine dehydrogenase (HADH) by Natrinema gari BCC 24369, a halophilic archeaon isolated from fish sauce, was optimized and scaled up under a non-sterile condition. Through statistical design by Plackett-Burman design (PBD), casamino acid, NaCl, MgSO4·7H2O and FeCl2·4H2O were identified as the significant medium compositions influencing HADH production. Central composite design (CCD) was employed to identify the optimal values of individual composition yielding the maximum HADH production. The analysis indicated that the optimal medium was composed of 15 g/l casamino acid, 75 g/l MgSO4·7H2O, 273 g/l NaCl, 2.5 mg/l FeCl2·4H2O, 10 g/l yeast extract, 5 g/l sodium glutamate and 5 g/l KCl. Based on the one-factor-at-a-time (OFAT) method, the optimum initial pH of the culture medium and the incubation temperature for HADH production were 7.5 and 37 °C, respectively. The production of HADH under optimal conditions was 2.2-fold higher than that under un-optimized conditions. Owing to the halophilic nature of Nnm. gari BCC 24369, a more economical and eco-friendlier HADH production was developed under a completely non-sterile condition. In a 16-l batch cultivation of Nnm. gari BCC 24369, HADH productivity under a non-sterile condition (858 ± 12 U/g cell biomass) was comparable to that under a sterile condition (878 ± 15 U/g cell biomass). These results demonstrate the feasibility and simplicity of HADH production using Nnm. gari BCC 24369 under a non-sterile condition without compromising enzyme yield and any changes in Km value.

  7. Phomalactone optimization and production of entomopathogenic fungi by Ophiocordyceps communis BCC 1842 and BCC 2763.

    Science.gov (United States)

    Prathumpai, W; Kocharin, K

    2016-01-01

    Phomalactone, an antibacterial, insecticidal, and herbicidal compound, was produced by insect pathogenic fungi, Ophiocordyceps communis BCC 1842 and BCC 2763, in bioreactors using different carbon and nitrogen sources. Glucose and fructose were preferable for growth and phomalactone production. The highest specific growth rate (μ) of 0.012 hr(-1), the highest biomass yield (Ysx) of 0.38 g DW g(-1) sugar, the highest volumetric sugar consumption rate (qs) of 0.036 g (L hr)(-1), the maximum phomalactone concentration ([Formula: see text]) of 93.30 mg L(-1) at 127 hr, and the highest volumetric production rate of phomalactone (qp) of 0.46 ± 0.12 mg (L d)(-1) were obtained on glucose and sodium nitrate as the sole carbon and nitrogen sources, respectively, by O. communis BCC 1842. In contrast, O. communis BCC 2763 gave lower phomalactone production. This mass phomalactone production is useful for the biological synthesis of a precursor for more broad-range potent analogs such as antitumor, antifungal, and others and for its further biological studies.

  8. Growth and investigation of the Slater-Pauling behavior by X-ray characterization of single crystal bcc FexMn1-x on MgO(001)

    Science.gov (United States)

    Bhatkar, Harshawardhan Ramesh

    Magnetic memory storage industry is always searching for materials that can store, read, and write data ever so faster, with lower power, with accuracy and on denser packaging. The material research was spurred with discovery and successful implementation of Giant Magnetoresistance phenomena into critical components of devices. GMR devices essentially were multilayered thin films of a set of magnetically ordered metals. Fe-Mn thin films were used to create one of its moment pinning layers. Fcc Fe-Mn thin films were studied enthusiastically for their AFM properties but very little was known about the rare bcc structured single crystals. Bcc Fe-Mn was found to be ferromagnetic in parts of phase diagram of Fe-Mn. The magnetic moment of alloys usually follows a regular linear trend based upon electronic configuration of constituent elements, known as Slater-Pauling curve. While most alloys follow the trend, bcc Fe-Mn binary alloys show a dramatic collapse in the bulk magnetic moment, as concentration of Mn is varied. In this work, we successfully fabricate bcc single crystal thin film of Fe-Mn on MgO(001) substrate by Molecular Beam Epitaxy method. We confirm using Reflection High Energy Electron Diffraction that, the bcc phase of Fe-Mn thin film is achieved, albeit being a forced structure, stable up to 35% of Mn concentration. X-ray absorption spectra of individual elements were used to confirm the compositions of Fe-Mn films and x-ray magnetic circular dichroism was used to track the elemental magnetic moment as the composition was varied. We found that the magnetic moment of Fe drops faster than expected and Mn has very small identical moment in all compositions. We also successfully created a compositionally graded Fe-Mn sample in MBE and spatially mapped its Fe moment by around the critical composition. The mechanism for collapse of magnetic moment over a spread of composition of Mn is a very complex problem yet we provide our experimental findings of

  9. Study of X-ray photoionized Fe plasma and comparisons with astrophysical modeling codes

    Energy Technology Data Exchange (ETDEWEB)

    Foord, M E; Heeter, R F; Chung, H; vanHoof, P M; Bailey, J E; Cuneo, M E; Liedahl, D A; Fournier, K B; Jonauskas, V; Kisielius, R; Ramsbottom, C; Springer, P T; Keenan, K P; Rose, S J; Goldstein, W H

    2005-04-29

    The charge state distributions of Fe, Na and F are determined in a photoionized laboratory plasma using high resolution x-ray spectroscopy. Independent measurements of the density and radiation flux indicate the ionization parameter {zeta} in the plasma reaches values {zeta} = 20-25 erg cm s{sup -1} under near steady-state conditions. A curve-of-growth analysis, which includes the effects of velocity gradients in a one-dimensional expanding plasma, fits the observed line opacities. Absorption lines are tabulated in the wavelength region 8-17 {angstrom}. Initial comparisons with a number of astrophysical x-ray photoionization models show reasonable agreement.

  10. 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.

  11. Structural Characterization of Phase Separation in Fe-Cr: A Current Comparison of Experimental Methods

    Science.gov (United States)

    Xu, Xin; Odqvist, Joakim; Colliander, Magnus Hörnqvist; Thuvander, Mattias; Steuwer, Axel; Westraadt, Johan E.; King, Stephen; Hedström, Peter

    2016-12-01

    Self-assembly due to phase separation within a miscibility gap is important in numerous material systems and applications. A system of particular interest is the binary alloy system Fe-Cr, since it is both a suitable model material and the base system for the stainless steel alloy category, suffering from low-temperature embrittlement due to phase separation. Structural characterization of the minute nano-scale concentration fluctuations during early phase separation has for a long time been considered a major challenge within material characterization. However, recent developments present new opportunities in this field. Here, we present an overview of the current capabilities and limitations of different techniques. A set of Fe-Cr alloys were investigated using small-angle neutron scattering (SANS), atom probe tomography, and analytical transmission electron microscopy. The complementarity of the characterization techniques is clear, and combinatorial studies can provide complete quantitative structure information during phase separation in Fe-Cr alloys. Furthermore, we argue that SANS provides a unique in-situ access to the nanostructure, and that direct comparisons between SANS and phase-field modeling, solving the non-linear Cahn Hilliard equation with proper physical input, should be pursued.

  12. An evaluation of the Fe-N phase diagram considering long-range order of N atoms in gamma'-Fe4N1-x and epsilon-Fe2N1-z

    NARCIS (Netherlands)

    Kooi, BJ; Somers, MAJ; Mittemeijer, EJ

    1996-01-01

    The chemical potential of nitrogen was described asa function of nitrogen content for the Fe-N phases alpha-FE[N], gamma'-Fe4N1-x, and epsilon-Fe2N1-x. For alpha-Fe[N], an ideal random distribution of the nitrogen atoms over the octahedral interstices of the bcc iron lattice was assumed; for gamma'-

  13. 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

    2016-09-01

    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 %.

  14. Faraday rotation enhancement of gold coated Fe2O3 nanoparticles: comparison of experiment and theory.

    Science.gov (United States)

    Dani, Raj Kumar; Wang, Hongwang; Bossmann, Stefan H; Wysin, Gary; Chikan, Viktor

    2011-12-14

    Understanding plasmonic enhancement of nanoscale magnetic materials is important to evaluate their potential for application. In this study, the Faraday rotation (FR) enhancement of gold coated Fe(2)O(3) nanoparticles (NP) is investigated experimentally and theoretically. The experiment shows that the Faraday rotation of a Fe(2)O(3) NP solution changes from approximately 3 rad/Tm to 10 rad/Tm as 5 nm gold shell is coated on a 9.7 nm Fe(2)O(3) core at 632 nm. The results also show how the volume fraction normalized Faraday rotation varies with the gold shell thickness. From the comparison of experiment and calculated Faraday rotation based on the Maxwell-Garnett theory, it is concluded that the enhancement and shell dependence of Faraday rotation of Fe(2)O(3) NPs is a result of the shifting plasmon resonance of the composite NP. In addition, the clustering of the NPs induces a different phase lag on the Faraday signal, which suggests that the collective response of the magnetic NP aggregates needs to be considered even in solution. From the Faraday phase lag, the estimated time of the full alignment of the magnetic spins of bare (cluster size 160 nm) and gold coated NPs (cluster size 90 nm) are found to be 0.65 and 0.17 μs. The calculation includes a simple theoretical approach based on the Bruggeman theory to account for the aggregation and its effect on the Faraday rotation. The Bruggeman model provides a qualitatively better agreement with the experimentally observed Faraday rotation and points out the importance of making a connection between component properties and the average "effective" optical behavior of the Faraday medium containing magnetic nanoparticles.

  15. 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.

  16. 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.

  17. First-principles investigation of the impurity-kink interaction in bcc iron

    Institute of Scientific and Technical Information of China (English)

    YU Tao; CHEN LiQun; WANG ChongYu; QIU ZhengChen; DU JunPing

    2008-01-01

    Using the first-principles self-consistent discrete variational method based on density functional theory, we investigated the effect of light impurities C and N on the electronic structure of kink on the [100](010) edge dislocation (ED) in bcc iron. Our energetic calculations show that the light impurities have a strong segregation tendency to enter the kink. The results of the charge distribution and the local den-sity of states indicate that the strong bonds between the impurity atoms and the neighboring Fe atoms are formed due to the hybridizations of impurity atoms 2p states and Fe 3d4s4p states. The introduction of light impurities can stabilize the kink system, and impedes the sideward motion of the kink in the [100](010) ED. This is, the light impurities induce a strong pinning effect on the [100](010) ED and may result in the solid solute hardening.

  18. 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....

  19. The expression levels of the sirtuins in patients with BCC.

    Science.gov (United States)

    Temel, Metin; Koç, Mustafa Nihat; Ulutaş, Saffet; Göğebakan, Bülent

    2016-05-01

    Basal cell carcinoma (BCC) is the most common tumor in humans. Reduced expression of sirtuins interferes with DNA repair, which may cause mutations and genomic instability, and eventually leads to tumor development. In the present study, we investigate the expression levels of SIRT genes in non-tumoral and tumor tissues of patients with BCC. A total of 27 patients (16 males, 11 females) with BCC were included in the study; the mean age was 65.40 ± 10.74 years and mean follow-up was 2.5 ± 0.5 years. There were multiple synchronous lesions in six patients, and the remaining 21 patients had a single lesion. Tumor and non-tumoral tissue samples were collected from all patients, and mRNA expression levels of SIRT1-7 (Sirt1.1, Sirt1.2, Sirt2, Sirt3, Sirt4, Sirt5, Sirt6, and Sirt7) were examined by real-time PCR. The results showed that expressions of SIRT1.1, SIRT1.2, SIRT4, SIRT5, SIRT6, and SIRT7 mRNAs were unchanged in tumor tissues of BCC patients compared with non-tumoral tissue samples. Importantly, the expressions of SIRT2 and SIRT3 mRNAs were significantly reduced in tumor tissue samples from BCC patients compared with non-tumoral tissues (P = 0.02 and P = 0.03, respectively). In light of the previous reports that have demonstrated a link between SIRT proteins and cancer, our findings suggest that SIRT2 and SIRT3 may plan important roles in BCC pathogenesis and could be candidate prognostic biomarkers for BCC.

  20. Transport and superconducting properties of Fe-based superconductors: a comparison between SmFeAsO{sub 1-x}F{sub x} and Fe{sub 1+y}Te{sub 1-x}Se{sub x}

    Energy Technology Data Exchange (ETDEWEB)

    Tropeano, M; Pallecchi, I; Ferdeghini, C; Lamura, G; Vignolo, M; Martinelli, A; Palenzona, A; Putti, M [CNR/INFM-LAMIA Corso Perrone 24, 16152 Genova (Italy); Cimberle, M R [CNR-IMEM, Dipartimento di Fisica, Via Dodecaneso 33, 16146 Genova (Italy)

    2010-05-15

    In this paper we carry out a direct comparison between transport and superconducting properties-namely resistivity, magnetoresistivity, Hall effect, Seebeck effect, thermal conductivity, upper critical field-of two different families of Fe-based superconductors, which can be viewed in many respects as end members: SmFeAsO{sub 1-x}F{sub x} with the largest T{sub c} and the largest anisotropy and Fe{sub 1+y}Te{sub 1-x}Se{sub x}, with the largest H{sub c2}, the lowest T{sub c} and the lowest anisotropy. In the case of the SmFeAsO{sub 1-x}F{sub x} series, we find that a single-band description allows us to extract an approximate estimation of band parameters such as carrier density and mobility from experimental data, although the behaviour of the Seebeck effect as a function of doping demonstrates that a multiband description would be more appropriate. On the contrary, experimental data for the Fe{sub 1+y}(Te{sub 1-x}, Se{sub x}) series exhibit a strongly compensated behaviour, which can be described only within a multiband model. In the Fe{sub 1+y}(Te{sub 1-,} Se{sub x}) series, the role of the excess Fe, tuned by Se stoichiometry, is found to be twofold: on one hand it dopes electrons in the system and on the other hand it introduces localized magnetic moments, responsible for Kondo like scattering and likely pairbreaking of Cooper pairs. Hence, Fe excess also plays a crucial role in determining superconducting properties such as the T{sub c} and the upper critical field H{sub c2}. The huge H{sub c2} values of the Fe{sub 1+y}Te{sub 1-x}Se{sub x} samples are described by a dirty limit law, opposed to the clean limit behaviour of the SmFeAsO{sub 1-x}F{sub x} samples. Hence, magnetic scattering by excess Fe seems to drive the system in the dirty regime, but its detrimental pairbreaking role seems not to be as severe as predicted by theory. This issue has yet to be clarified, addressing the more fundamental issue of the interplay between magnetism and superconductivity.

  1. Transport and superconducting properties of Fe-based superconductors: a comparison between SmFeAsO1-xFx and Fe1+yTe1-xSex

    Science.gov (United States)

    Tropeano, M.; Pallecchi, I.; Cimberle, M. R.; Ferdeghini, C.; Lamura, G.; Vignolo, M.; Martinelli, A.; Palenzona, A.; Putti, M.

    2010-05-01

    In this paper we carry out a direct comparison between transport and superconducting properties—namely resistivity, magnetoresistivity, Hall effect, Seebeck effect, thermal conductivity, upper critical field—of two different families of Fe-based superconductors, which can be viewed in many respects as end members: SmFeAsO1 - xFx with the largest Tc and the largest anisotropy and Fe1 + yTe1 - xSex, with the largest Hc2, the lowest Tc and the lowest anisotropy. In the case of the SmFeAsO1 - xFx series, we find that a single-band description allows us to extract an approximate estimation of band parameters such as carrier density and mobility from experimental data, although the behaviour of the Seebeck effect as a function of doping demonstrates that a multiband description would be more appropriate. On the contrary, experimental data for the Fe1 + y(Te1 - x, Sex) series exhibit a strongly compensated behaviour, which can be described only within a multiband model. In the Fe1 + y(Te1 - x, Sex) series, the role of the excess Fe, tuned by Se stoichiometry, is found to be twofold: on one hand it dopes electrons in the system and on the other hand it introduces localized magnetic moments, responsible for Kondo like scattering and likely pairbreaking of Cooper pairs. Hence, Fe excess also plays a crucial role in determining superconducting properties such as the Tc and the upper critical field Hc2. The huge Hc2 values of the Fe1 + yTe1 - xSex samples are described by a dirty limit law, opposed to the clean limit behaviour of the SmFeAsO1 - xFx samples. Hence, magnetic scattering by excess Fe seems to drive the system in the dirty regime, but its detrimental pairbreaking role seems not to be as severe as predicted by theory. This issue has yet to be clarified, addressing the more fundamental issue of the interplay between magnetism and superconductivity.

  2. Pressure induced phase transition in FeGa alloys

    Science.gov (United States)

    Devreugd, Christopher; Ahart, Muhtar; Gehring, Peter; Viehland, Dwight; Hemley, Russell

    2011-03-01

    Giant magnetostriction in Fe-- x Ga alloys (15 -- x - 27) offers potential for future generations of sensors and actuators. A maximum in the magnetostrictive strain is found at Ga content of about 19 percent, which is ten times higher than that of pure alpha-Fe. To investigate the behavior of FeGa alloys under pressure, we chose a slow cooled alloy of FeGa-19 as our sample and performed x-ray diffraction experiments in a diamond anvil cell up to 45 GPa. Diffraction pattern shows powder rings associated with (110), (200), and (211) Bragg reflections from expected bcc structure of iron below 24 GPa. We also observed the intensity increases along the powder rings associated with the crystal structure of Galfenol. Considering the (110) Bragg peak splits into three peaks above 24 GPa, our results indicate that FeGa alloy undergoes a bcc cubic to a hexagonal transition around 24 GPa. When the pressure is decreased, the hcp phase transforms back to the bcc phase. The transition mechanism can be understood by using the analogy to the bcc-hcp phase transition in pure iron under pressure. The transition in iron is a martensitic or displacive one. The hcp structure can be derived from the bcc structure through a relatively minor distortion of the bcc structure.

  3. Particle shapes and surface structures of olivine NaFePO₄ in comparison to LiFePO₄.

    Science.gov (United States)

    Whiteside, Alexander; Fisher, Craig A J; Parker, Stephen C; Islam, M Saiful

    2014-10-21

    The expansion of batteries into electric vehicle and grid storage applications has driven the development of new battery materials and chemistries, such as olivine phosphate cathodes and sodium-ion batteries. Here we present atomistic simulations of the surfaces of olivine-structured NaFePO4 as a sodium-ion battery cathode, and discuss differences in its morphology compared to the lithium analogue LiFePO4. The calculated equilibrium morphology is mostly isometric in appearance, with (010), (201) and (011) faces dominant. Exposure of the (010) surface is vital because it is normal to the one-dimensional ion-conduction pathway. Platelet and cube-like shapes observed by previous microscopy studies are reproduced by adjusting surface energies. The results indicate that a variety of (nano)particle morphologies can be achieved by tuning surface stabilities, which depend on synthesis methods and solvent conditions, and will be important in optimising electrochemical performance.

  4. Ginzburg-Landau theory of the bcc-liquid interface kinetic coefficient

    Science.gov (United States)

    Wu, Kuo-An; Wang, Ching-Hao; Hoyt, Jeffrey J.; Karma, Alain

    2015-01-01

    We extend the Ginzburg-Landau (GL) theory of atomically rough bcc-liquid interfaces [Wu et al., Phys. Rev. B 73, 094101 (2006), 10.1103/PhysRevB.73.094101] outside of equilibrium. We use this extension to derive an analytical expression for the kinetic coefficient, which is the proportionality constant μ (n ̂) between the interface velocity along a direction n ̂ normal to the interface and the interface undercooling. The kinetic coefficient is expressed as a spatial integral along the normal direction of a sum of gradient square terms corresponding to different nonlinear density wave profiles. Anisotropy arises naturally from the dependence of those profiles on the angles between the principal reciprocal lattice vectors K⃗i and n ̂. Values of the kinetic coefficient for the (100 ) ,(110 ) , and (111 ) interfaces are compared quantitatively to the prediction of linear Mikheev-Chernov (MC) theory [J. Cryst. Growth 112, 591 (1991), 10.1016/0022-0248(91)90340-B] and previous molecular dynamics (MD) simulation studies of crystallization kinetics for a classical model of Fe. Additional MD simulations are carried out here to compute the relaxation time of density waves in the liquid in order to make this comparison free of fit parameters. The GL theory predicts an expression for μ similar to the MC theory but yields a better agreement with MD simulations for both its magnitude and anisotropy due to a fully nonlinear description of density wave profiles across the solid-liquid interface. In particular, the overall magnitude of μ predicted by GL theory is an order of magnitude larger than predicted by the MC theory. GL theory is also used to derive an inverse relation between μ and the solid-liquid interfacial free energy. The general methodology used here to derive an expression for μ (n ̂) also applies to amplitude equations derived from the phase-field-crystal model, which only differ from GL theory by the choice of cubic and higher order nonlinearities in the

  5. Comparison effects and electron spin resonance studies of α-Fe2O4 spinel type ferrite nanoparticles.

    Science.gov (United States)

    Bayrakdar, H; Yalçın, O; Cengiz, U; Özüm, S; Anigi, E; Topel, O

    2014-11-11

    α-Fe2O4 spinel type ferrite nanoparticles have been synthesized by cetyltrimethylammonium bromide (CTAB) and ethylenediaminetetraacetic acid (EDTA) assisted hydrothermal route by using NaOH solution. Electron spin resonance (ESR/EPR) measurements of α-Fe2O4 nanoparticles have been performed by a conventional x-band spectrometer at room temperature. The comparison effect of nanoparticles prepared by using CTAB and EDTA in different α-doping on the structural and morphological properties have been investigated in detail. The effect of EDTA-assisted synthesis for α-Fe2O4 nanoparticles are refined, and thus the spectroscopic g-factor are detected by using ESR signals. These samples can be considered as great benefits for magnetic recording media, electromagnetic and drug delivery applications.

  6. Localization of telomerase hTERT protein in frozen sections of basal cell carcinomas (BCC) and tumor margin tissues.

    Science.gov (United States)

    Fabricius, Eva-Maria; Kruse-Boitschenko, Ute; Khoury, Reem; Wildner, Gustav-Paul; Raguse, Jan-Dirk; Klein, Martin; Hoffmeister, Bodo

    2009-12-01

    In previous studies we demonstrated telomerase activity in frozen tissues from BCC and their tumor-free margins by the PCR ELISA. In this study we examined in the same frozen sections immunohistochemical presence of hTERT in the nucleus. After fixation in acetone and methanol followed by steaming we used for visualization the antigen-antibody reactions by APAAP. This was the best method of preparation of the frozen sections in our preliminary hTERT-study with squamous cell carcinomas. This study was supplemented with antibodies against Ki-67, nucleolin, common leucocyte antigen CD45 and mutated p53. The immunoreactive scores were determined and included the comparison with telomerase activity. The investigation of hTERT expression was performed in the tissues of 41 patients with BCC and control tissues of 14 patients without tumor. Eleven commercial antibodies were used for a nuclear staining of hTERT expression. With the anti-hTERT antibodies we looked for both satisfactory distribution and intensity of immunohistochemical labeling in the carcinomas and in the squamous epithelia of the tumor centers, of the tumor-free margins and of the control tissues. The hTERT expression in the BCC was distributed heterogeneously. The score values established by the anti-hTERT antibodies used were variably or significantly increased. In the stroma they tended to be negative, so we disregarded stroma hTERT. Proof of hTERT did not differ uniformly from telomerase activity. We compared the high with the lower median hTERT values in the Kaplan-Meier curve. Patients with lower hTERT scores in the center or tumor margin as shown by some of the antibodies suffered relapse earlier. Finally, we compared the hTERT expression in BCC tissues with the hTERT scores in HNSCC tissues from our previous study. Only one anti-hTERT antibody (our Ab 7) yielded significantly higher scores in BCC than in HNSCC.

  7. 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

  8. First-principles study of He trapping in η-Fe2C

    Science.gov (United States)

    He, Bing-Ling; Wang, Jin-Long; Tian, Zhi-Xue; Jiang, Li-Juan; Song, Wei; Wang, Bin

    2016-11-01

    The distribution of He in η-Fe2C has been studied by first-principles calculations. The formation energies of interstitial He and substitutional He (replacing Fe) are 3.76 eV and 3.49 eV, respectively, which are remarkably smaller than those in bcc Fe, indicating that He is more soluble in η-Fe2C than in bcc Fe. The binding potencies of both a substitutional-interstitial He pair (1.28 eV) and a substitutional-substitutional He pair (0.76 eV) are significantly weaker than those in bcc Fe. The binding energy between the two He atoms in an interstitial-interstitial He pair (0.31 eV) is the same as that in bcc Fe, but the diffusion barrier of interstitial He (0.35 eV) is much larger than that in bcc Fe, suggesting that it is more difficult for the interstitial He atom to agglomerate in η-Fe2C than in bcc Fe. Thus, self-trapping of He in η-Fe2C is less powerful than that in bcc Fe. As a consequence, small and dense η-Fe2C particles in ferritic steels might serve as scattered trapping centers for He, slow down He bubble growth at the initial stage, and make the steel more swelling resistant. Project supported by the Research Key Project of Science and Technology of Education Bureau of Henan Province, China (Grant Nos. 14A140030, 15A140032, 15B150010, and 15A430037) and the Innovation Talents Program of Science and Technology of Institution of Higher Education of Henan Province, China (Grant No. 14HASTIT044).

  9. 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.

  10. Microstructures of Al7.5Cr22.5Fe35Mn20Ni15 High-Entropy Alloy and Its Polarization Behaviors in Sulfuric Acid, Nitric Acid and Hydrochloric Acid Solutions

    Directory of Open Access Journals (Sweden)

    Chun-Huei Tsau

    2016-08-01

    Full Text Available This paper investigates the microstructures and the polarization behaviors of Al7.5Cr22.5Fe35Mn20Ni15 high-entropy alloy in 1M (1 mol/L deaerated sulfuric acid (H2SO4, nitric acid (HNO3, and hydrochloric acid (HCl solutions at temperatures of 30–60 °C. The three phases of the Al7.5Cr22.5Fe35Mn20Ni15 high-entropy alloy are body-centered cubic (BCC dendrites, face-centered cubic (FCC interdendrites, and ordered BCC precipitates uniformly dispersed in the BCC dendrites. The different phases were corroded in different acidic solutions. The passivation regions of the Al7.5Cr22.5Fe35Mn20Ni15 alloy are divided into three and two sub-regions in the solutions of H2SO4 and HNO3 at 30–60 °C, respectively. The passivation region of the Al7.5Cr22.5Fe35Mn20Ni15 alloy is also divided into two sub-domains in 1M deaerated HCl solution at 30 °C. The Al7.5Cr22.5Fe35Mn20Ni15 alloy has almost equal corrosion resistance in comparison with 304 stainless steel (304SS in both the 1M H2SO4 and 1M HCl solutions. The polarization behaviors indicated that the Al7.5Cr22.5Fe35Mn20Ni15 alloy possessed much better corrosion resistance than 304SS in 1M HNO3 solution. However, in 1M NaCl solution, the corrosion resistance of the Al7.5Cr22.5Fe35Mn20Ni15 alloy was less than 304SS.

  11. Perturbation theory of solid-liquid interfacial free energies of bcc metals.

    Science.gov (United States)

    Warshavsky, Vadim B; Song, Xueyu

    2012-09-01

    A perturbation theory is used to calculate bcc solid-liquid interfacial free energies of metallic systems with embedded-atom model potentials. As a reference system for bcc crystals we used a single-occupancy cell, hard-sphere bcc system. Good agreements between the perturbation theory results and the corresponding results from simulations are found. The strategy to extract hard-sphere bcc solid-liquid interfacial free energies may have broader applications for other crystal lattices.

  12. Fcc-bcc transition for Yukawa interactions determined by applied strain deformation

    OpenAIRE

    Hoy, Robert S.; Robbins, Mark O.

    2004-01-01

    Calculations of the work required to transform between bcc and fcc phases yield a high-precision bcc-fcc transition line for monodisperse point Yukawa (screened-Couloumb) systems. Our results agree qualitatively but not quantitatively with previously published simulations and phenomenological criteria for the bcc-fcc transition. In particular, the bcc-fcc-fluid triple point lies at a higher inverse screening length than previously reported.

  13. Angular distortive matrices of phase transitions in the fcc-bcc-hcp system

    OpenAIRE

    Cayron, Cyril

    2016-01-01

    This work generalizes the one-step model previously developed on fcc-bcc martensitic transformations to the larger family of phase transitions in the fcc-bcc-hcp system. The angular distortive matrices are calculated for the bcc-fcc, bcc-hcp and fcc-hcp transitions, and for fcc-fcc mechanical twinning. The analytical expressions of the continuous atomic displacements, lattice distortion and lattice correspondence matrices result directly from the orientation relationships; the unique assumpti...

  14. 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.

  15. Ginzburg-Landau theory for the solid-liquid interface of bcc elements

    Science.gov (United States)

    Shih, W. H.; Wang, Z. Q.; Zeng, X. C.; Stroud, D.

    1987-01-01

    Consideration is given to a simple order-parameter theory for the interfacial tension of body-centered-cubic solids in which the principal order parameter is the amplitude of the density wave at the smallest nonzero reciprocal-lattice vector of the solid. The parameters included in the theory are fitted to the measured heat of fusion, melting temperature, and solid-liquid density difference, and to the liquid structure factor and its temperature derivative at freezing. Good agreement is found with experiment for Na and Fe and the calculated anisotropy of the surface tension among different crystal faces is of the order of 2 percent. On the basis of various assumptions about the universal behavior of bcc crystals at melting, the formalism predicts that the surface tension is proportional to the heat of fusion per surface atom.

  16. Influence of substitutional atoms on the Snoek peak of carbon in b.c.c. iron

    Energy Technology Data Exchange (ETDEWEB)

    Saitoh, Hajime; Yoshinaga, Naoki; Ushioda, Kohsaku

    2004-03-08

    The influence of substitutional atoms (Mn, P, Si, Al, Cr, Co) on the C Snoek peak in b.c.c. iron was investigated. In the dilute range of the substitutes, the addition of Co, Mn, Cr, Si, P and Al resulted in the decreases in Snoek peak height in this ascending order. However, the addition of Mn to the Fe-C-P alloy hardly changes Snoek peak height. There is even a case that Snoek peak height is increased by further Mn addition to this alloy. They can be explained systematically by the proposed model wherein the solute carbon present in the influence region where the lattice distortion around the substitute is greater than the threshold value cannot contribute to the Snoek peak. The strain field generated by a substitutional atom due to the difference in atomic size is concluded to be the main reason for the reduction in Snoek peak height.

  17. 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.

  18. Stronger Residual BCC-algebra and Its Normal Prime Filter Theorem%强剩余BCC-代数及其正规素滤子定理

    Institute of Scientific and Technical Information of China (English)

    张小红; 邵志清; 王永全

    2008-01-01

    作为各种非可换模糊逻辑代数的推广,引入剩余BCC-代数及强剩余BCC-代数的概念,研究了它们与psMTL-代数、pseudo-hoop等代数结构的关系.研究了剩余BCC-代数滤子的基本性质,建立了剩余BCC-代数的商代数理论;引入剩余BCC-代数的正规滤子概念,证明了强剩余BCC-代数的正规素滤子定理,从而拓广了相应逻辑代数滤子理论的已有结果.

  19. 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

  20. 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.

  1. Coordination chemistry of 1,4-bis-carboxymethylcyclam, H(2)(1,4-bcc).

    Science.gov (United States)

    Tonei, Deborah M; Ware, David C; Brothers, Penelope J; Plieger, Paul G; Clark, George R

    2006-01-07

    Zinc metal reduction of the cobalt(III) complex [Co(1,4-bcc)](+) (1,4-bcc = 1,4-bis-carboxymethylcyclam) produces the corresponding cobalt(II) complex which crystallises as the coordination polymer {[Co(1,4-bcc)]ZnCl(2)}(n). A method has been developed for removal of the cobalt(III) ion from [Co(1,4-bcc)](+) and isolation of the free ligand as its hydrochloride salt, H(2)(1,4-bcc).4HCl. This has been used for the preparation of new metal complexes, and the syntheses and characterisation of the copper(ii), nickel(ii), zinc(ii) and chromium(iii) complexes containing the 1,4-bcc ligand are described. X-Ray crystal structures of {[Co(1,4-bcc)]ZnCl(2)}(n).2.5H(2)O, {[Cu(1,4-bcc)]CuCl(2)}(n).0.25MeOH.H(2)O and [Cu(1,4-bcc)H]ClO(4) show the complexes to have the trans(O) geometry of the 1,4-bcc ligand, while the structure of [Cr(1,4-bcc)H(0.5)](ClO(4))(1.5).EtOH exhibits the cis(O) configuration.

  2. Structure and stability of the crystal Fe2C and low index surfaces%Fe2C晶体及低指数晶面的结构与稳定性研究

    Institute of Scientific and Technical Information of China (English)

    包丽丽; 霍春芳; 邓春梅; 李永旺

    2009-01-01

    Spin-polarized density functional theory (DFT) calculations have been performed on the structure and stability of Fe2C. It is found that orthorhombic Fe2C is more stable than hexagonal Fe2C by 0.16eV on the basis of the computed cohesive energies. The structures and stability of the orthorhombic-Fe2C low index surfaces have also been investigated at the same level and the low index surfaces have the decreased stability order of (011) > (110) > (100) > (101) > (001). Comparison of the most stable Fe3C, Fe4C and Fe2C surfaces shows that there is no linear correlation of surface energy and carbon content. And comparison of their most stable surfaces with the body-centered cubic Fe shows that these carbide surfaces have lower surface energies than the most stable (110) surface of body-centered cubic Fe, indicating that the surface thermodynamics favor carburization at Fe surfaces.%采用自旋极化的密度泛函理论(DFT)对正交与六方的Fe2C晶体体相与表面性质进行了研究,计算了晶胞的聚合能、磁矩以及低指数晶面的表面能.研究结果表明,两种晶型Fe2C 的磁性质相似,但正交堆积的Fe2C比六方堆积的Fe2C更稳定.正交晶系Fe2C低指数晶面的稳定性以 (011) > (110) > (100) > (101) > (001) 顺序降低.对一系列碳化程度不同的碳化铁最稳定表面(Fe2C(011)、Fe3C(001)和Fe4C(100))表面能的比较显示,碳化铁表面的相对稳定性与碳化度非线性相关.另外,与面心立方(BCC)铁最稳定表面(110)相比,Fe2C、Fe3C及Fe4C晶体最稳定表面具有较低的表面能,表明铁表面碳化在热力学上是有利的.

  3. Investigation on the formation of Cu-Fe nano crystalline super-saturated solid solution developed by mechanical alloying

    Energy Technology Data Exchange (ETDEWEB)

    Mojtahedi, M., E-mail: m.mojtahedi@gmail.com [School of Materials Science and Engineering, Iran University of Science and Technology, Narmak, Tehran 16846-13114 (Iran, Islamic Republic of); Goodarzi, M.; Aboutalebi, M.R. [School of Materials Science and Engineering, Iran University of Science and Technology, Narmak, Tehran 16846-13114 (Iran, Islamic Republic of); Ghaffari, M. [Department of Electrical and Electronics Engineering, UNAM-Institute of Materials Science and Nanotechnology, Bilkent University, Ankara 06800 (Turkey); Soleimanian, V. [Department of Physics, Faculty of Science, Shahrekord University, P.O. Box 115, Shahrekord (Iran, Islamic Republic of)

    2013-02-15

    Highlights: Black-Right-Pointing-Pointer The deformation of the mechanically alloyed Cu-Fe powder is anisotropic. Black-Right-Pointing-Pointer The Rietveld method is more proper and results in smaller crystallite size than the Scherer and Williamson-Hall methods. Black-Right-Pointing-Pointer A dual phase super saturated solid solution achieved after 96 h of milling of the mixtures with 30, 50 and 70 wt.% of Iron. Black-Right-Pointing-Pointer A final proportion of approximately 85% FCC and 15% BCC structure obtained in all of the applied compositions. - Abstract: In this study, the formation of super saturated solid solution in the binary Cu-Fe system was investigated. Three powder blends with 30, 50 and 70 wt.% of Fe were milled for different times to 96 h. The variations of lattice parameter and inter-planar spacing were calculated and analyzed using X-ray diffraction analysis (XDA). The anisotropy of lattice deformation in the FCC phase was studied and the obtained results were compared to milled pure Cu powder. Furthermore, crystallite size was calculated using Scherer formula in comparison with Rietveld full profile refinement method. Considering the previous studies about the formation of non-equilibrium FCC and BCC phases, the phase evolution has been discussed and the proportion of each phase was calculated using Rietveld refinement method. Supplementary studies on the evolution of microstructure and formation of solid solution were carried out using high resolution transmission electron microscopy (HRTEM). Finally, high angle annular dark field (HAADF) imaging was utilized to find out the level of homogeneity in the resulting phases. While true alloying takes place in each phase, the final structure consists of both FCC and BCC nano-crystallites.

  4. Student Opinion Survey, 1976. Research Report: BCC 1-77.

    Science.gov (United States)

    Eagle, Norman

    A student opinion survey was administered to a sample of 1,100 students at Bronx Community College (BCC) in 1976. Respondent ethnicity distribution was 46.2% black, 29.1% hispanic, 17.0% white, 1.5% Oriental, and 6.3% other. More than half of the respondents were in either liberal arts and music (42.8%) or business curricula (21.8%). Results…

  5. 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.

  6. Comparison of schemes for preparing magnetic Fe3O4 nanoparticles

    Institute of Scientific and Technical Information of China (English)

    Ruoyu Hong; Jianhua Li; Jian Wang; Hongzhong Li

    2007-01-01

    Magnetic Fe3O4 nanoparticles were prepared by means of coprecipitation using NH3·H2O in water and in alcohol, and using NaOH in water. A series of instruments such as SEM, TEM, HRTEM, FT-IR, XRD and VSM were used to characterize the properties of the magnetic nanoparticles.was the longest. The process using NaOH in water was the simplest and the reaction time was the shortest, but the particle characteristics were inferior to those of the other two methods. The mean size of magnetic Fe3O4 nanoparticles prepared by coprecipitation in alcohol was the smallest among the three, but the nanoparticles aggregated severely. The magnetic Fe3O4 nanoparticles were coated with oleic acid using saturated sodium coated successfully and thoroughly.

  7. 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.

  8. Role of lipase in Burkholderia cepacia complex (Bcc) invasion of lung epithelial cells.

    Science.gov (United States)

    Mullen, T; Markey, K; Murphy, P; McClean, S; Callaghan, M

    2007-12-01

    The Burkholderia cepacia complex (Bcc) is a group of ten closely related species associated with life-threatening infection in cystic fibrosis (CF). These bacteria are highly antibiotic resistant, with some strains transmissible, and in a subgroup of patients, they can cause a rapid and fatal necrotising pneumonia. The Bcc organisms produce a range of exoproducts with virulence potential, including exopolysaccharide, proteases and lipases. Many members of the Bcc are also capable of epithelial cell invasion, although the mechanism(s) involved are poorly understood. This study investigates a role for Bcc lipase in epithelial cell invasion by Bcc strains. Lipase activity was measured in eight species of the Bcc. Strains that produced high levels of lipase were predominantly from the B. multivorans and B. cenocepacia species. Pre-treatment of two epithelial cell lines with Bcc lipase significantly increased invasion by two B. multivorans strains and one B. cenocepacia strain and did not affect either plasma membrane or tight junction integrity. Inhibition of Bcc lipase production by the lipase inhibitor Orlistat significantly decreased invasion by both B. multivorans and B. cenocepacia strains in a concentration-dependent manner. This study demonstrates the extent of lipase production across the Bcc and establishes a potential role for lipase in Bcc epithelial cell invasion.

  9. Indium-defect interactions in FCC and BCC metals studied using the modified embedded atom method

    Science.gov (United States)

    Zacate, M. O.

    2016-12-01

    With the aim of developing a transferable potential set capable of predicting defect formation, defect association, and diffusion properties in a wide range of intermetallic compounds, the present study was undertaken to test parameterization strategies for determining empirical pair-wise interaction parameters in the modified embedded atom method (MEAM) developed by Baskes and coworkers. This report focuses on indium-solute and indium-vacancy interactions in FCC and BCC metals, for which a large set of experimental data obtained from perturbed angular correlation measurements is available for comparison. Simulation results were found to be in good agreement with experimental values after model parameters had been adjusted to reproduce as best as possible the following two sets of quantities: (1) lattice parameters, formation enthalpies, and bulk moduli of hypothetical equiatomic compounds with the NaCl crystal structure determined using density functional theory and (2) dilute solution enthalpies in metals as predicted by Miedema's semi-empirical model.

  10. Nanoindentation deformation of a bi-phase AlCrCuFeNi{sub 2} alloy

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Yuan [School of Mechanical Engineering, Shanghai Dianji University, 200245 Shanghai (China); Zhao, Guangfeng [Materials Program, Department of Chemical and Materials Engineering, University of Kentucky, Lexington, KY 40506 (United States); Wen, Xiyu [Center for Aluminum Technology, University of Kentucky, Lexington, KY 40511 (United States); Qiao, Junwei [Taiyuan University of Technology, Taiyuan, 030024 (China); Yang, Fuqian, E-mail: fyang0@engr.uky.edu [Materials Program, Department of Chemical and Materials Engineering, University of Kentucky, Lexington, KY 40506 (United States)

    2014-09-01

    Highlights: • The AlCrCuFeNi{sub 2} HEA consisted of BCC solid solution and FCC solid solution. • The indentation hardness of the BCC crystals is larger than the FCC crystals. • The contact modulus of the FCC crystals is larger than the BCC crystals. - Abstract: High-entropy alloys (HEA) are multicomponent alloys with lattice structures, which have unique mechanical properties. Using X-ray diffraction, the structure of as cast AlCrCuFeNi{sub 2} HEA was characterized. The AlCrCuFeNi{sub 2} HEA consisted of body centered-cubic (BCC) solid solution and face centered-cubic (FCC) solid solution. Nanoindentation was used to characterize the indentation deformation of the FCC and BCC crystals in the AlCrCuFeNi{sub 2} HEA. Both the indentation hardness and the contact modulus of the FCC and BCC crystals decreased slightly with the increase in the indentation load and became constant for large indentation loads. For the indentation load larger than 500 μN, the contact modulus and the indentation hardness of the BCC crystals are 146 and 4.6 GPa, respectively, and the contact modulus and the indentation hardness of the FCC crystals are 207 and 2.8 GPa, respectively. The plastic energy dissipated in the nanoindentation increased with the indentation load and was proportional to the 1.77 and 1.88 power of the indentation load for the FCC and BCC crystals, respectively. The ratio of the dissipated plastic energy to the total energy in the indentations was a linear function of the ratio of the residual indentation depth to the corresponding maximum indentation depth. The slope of the energy ratio verse the indentation depth ratio for the BCC crystals is larger than that for the FCC crystals.

  11. Experimental Investigation and Computer Simulation of Diffusion in Fe-Mo and Fe-Mn-Mo Alloys with Different Optimization Methods

    Science.gov (United States)

    Zheng, Weisen; Ågren, John; Lu, Xiao-Gang; He, Yanlin; Li, Lin

    2017-01-01

    In order to simulate the diffusional phase transformations involving the fcc and bcc phases for microalloyed steels, the diffusion mobilities for fcc and bcc Fe-Mo and Fe-Mn-Mo alloys were experimentally investigated and critically assessed. The diffusion-couple technique was employed to extract the interdiffusion coefficients in Fe-Mo and Fe-Mn-Mo alloys with the Sauer-Freise and Whittle-Green methods. Based on the present experimental interdiffsivities, the mobility parameters for the fcc and bcc phases in the Fe-Mo and Fe-Mn-Mo systems were optimized using the traditional method. Simultaneously, a direct method was developed and utilized to directly fit mobilities to the diffusion profiles rather than the diffusivities in the present work. The satisfactory description of the diffusion behavior in the Fe-Mo and Fe-Mn-Mo systems has confirmed the reliability of the direct method. Particularly, the two sets of diffusion mobilities obtained with both methods could simulate the diffusion phenomenon between the fcc and bcc phases in the Fe-Mo and Fe-Mn-Mo systems successfully.

  12. Identifying self-interstitials of bcc and fcc crystals in molecular dynamics

    Science.gov (United States)

    Bukkuru, S.; Bhardwaj, U.; Warrier, M.; Rao, A. D. P.; Valsakumar, M. C.

    2017-02-01

    Identification of self-interstitials in molecular dynamics (MD) simulations is of critical importance. There exist several criteria for identifying the self-interstitial. Most of the existing methods use an assumed cut-off value for the displacement of an atom from its lattice position to identify the self-interstitial. The results obtained are affected by the chosen cut-off value. Moreover, these chosen cut-off values are independent of temperature. We have developed a novel unsupervised learning algorithm called Max-Space Clustering (MSC) to identify an appropriate cut-off value and its dependence on temperature. This method is compared with some widely used methods such as effective sphere (ES) method and nearest neighbor sphere (NNS) method. The cut-off radius obtained using our method shows a linear variation with temperature. The value of cut-off radius and its temperature dependence is derived for five bcc (Cr, Fe, Mo, Nb, W) and six fcc (Ag, Au, Cu, Ni, Pd, Pt) crystals. It is seen that the ratio of the cut-off values "r" to the lattice constant "a" lies between 0.23 and 0.3 at 300 K and this ratio is on an average smaller for the fcc crystals. Collision cascade simulations are carried out for Primary knock-on Atom (PKA) energies of 5 keV in Fe (at 300 K and 1000 K) and W (at 300 K and 2500 K) and the results are compared using the various methods.

  13. The Snoek relaxation in bcc metals-From steel wire to meteorites

    Energy Technology Data Exchange (ETDEWEB)

    Weller, M. [Max-Planck-Institut fuer Metallforschung, Heisenbergstr. 3, D-70569 Stuttgart (Germany)]. E-mail: weller@mf.mpg.de

    2006-12-20

    Heavy interstitial atoms, such as O, N, or C, when dissolved in bcc metals (Fe, Nb, Ta, V), induce elastic dipoles with tetragonal symmetry. The stress induced reorientation produces anelastic relaxation and is the elementary step of interstitial diffusion. Mechanical loss spectra indicate the presence of interstitial atoms by Snoek peaks at distinct, characteristic temperatures. The magnitude of the peaks is proportional to the concentration of interstitial atoms in solution. The atomic model and theory of the Snoek relaxation for ideal interstitial solutions are presented. Experiments with single crystals allow determination of the tensor components of the dipoles. Measurements of the peak position over a wide range of frequencies (6 decades) allow determination of the interstitial diffusion coefficient as a function of temperature. Nonlinearitities in the Arrhenius plots are discussed. In concentrated alloys a broadening of the Snoek peaks is observed, which can be described by a random cooperative strain interaction (RCSI) model. Measurements of the Snoek peak height can be applied as a non-destructive analytical method. This is demonstrated for O-doped Nb wires with a wide range of concentrations (20 up to 10,000 at. ppm O) and for Ta and Nb single crystals doped with O and N. Finally various experimental studies of the carbon Snoek peak in iron are presented. These include measurements of a low carbon steel wire, a Fe-Ni meteorite, and a recently (April 2002) fallen meteorite named Neuschwanstein.

  14. 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...... ferromagnetic fcc-FeCu solid solution prepared by mechanical alloying has a bulk modulus of about 85 GPa, which is much smaller than the corresponding values for bulk fcc-Cu and bcc-Fe....

  15. 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.

  16. 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.

  17. Two synchronous periungual BCC treated with Mohs surgery. Nail polish related?

    Science.gov (United States)

    Dika, Emi; Patrizi, Annalisa; Fanti, Pier Alessandro; Alessandrini, Aurora; Sorci, Rita; Piraccini, Bianca Maria; Vaccari, Sabina; Misciali, Cosimo; Maibach, Howard I

    2013-06-01

    Basal cell carcinoma (BCC), the most frequent malignant skin tumor observed in Caucasian adults, especially males, occurs mainly in sun-exposed areas of the body. BCC in the periungual tissues, such as proximal nail fold, nail matrix, nail bed and hyponychium, is rarely reported. We report a patient with two synchronous BCC of the periungual tissue localized in the IV and V fingernail, effectively treated with Mohs micrographic surgery.

  18. 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.

  19. 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.

  20. 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.

  1. Cadinane sesquiterpenoids from the basidiomycete Stereum cf. sanguinolentum BCC 22926.

    Science.gov (United States)

    Bunyapaiboonsri, Taridaporn; Yoiprommarat, Seangaroon; Nopgason, Rujirek; Komwijit, Somjit; Veeranondha, Sukitaya; Puyngain, Pucharapa; Boonpratuang, Thitiya

    2014-09-01

    Stereumins Q-U, together with known stereumins A, B, K, L, and N, as well as ent-strobilols E and G were isolated from the culture of Stereum cf. sanguinolentum BCC 22926. Their structures were elucidated by extensive spectroscopic analyses. The absolute configurations of stereumins A and Q, as well as ent-strobilol E were established by application of the modified Mosher's method. Stereumin T displayed antibacterial activity against Bacilluscereus with a MIC value of 3.97μM.

  2. 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.

  3. Quartic Box-Spline Reconstruction on the BCC Lattice.

    Science.gov (United States)

    Kim, Minho

    2013-02-01

    This paper presents an alternative box-spline filter for the body-centered cubic (BCC) lattice, the seven-direction quartic box-spline M7 that has the same approximation order as the eight-direction quintic box-spline M8 but a lower polynomial degree, smaller support, and is computationally more efficient. When applied to reconstruction with quasi-interpolation prefilters, M7 shows less aliasing, which is verified quantitatively by integral filter metrics and frequency error kernels. To visualize and analyze distributional aliasing characteristics, each spectrum is evaluated on the planes and lines with various orientations.

  4. 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.

  5. 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.

  6. 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

  7. 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.

  8. 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.

  9. 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.

  10. Effects of Zn additions to highly magnetoelastic FeGa alloys

    Science.gov (United States)

    Lograsso, Thomas A.; Jones, Nicholas J.; Schlagel, Deborah L.; Petculescu, Gabriela; Wun-Fogle, Marilyn; Restorff, James B.; Clark, Arthur E.; Hathaway, Kristl B.

    2015-05-01

    Fe1-xMx (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, -b1, comparable to those of the binary Fe-Ga alloy.

  11. Solving the puzzle of interstitial loop formation in bcc Iron.

    Science.gov (United States)

    Xu, Haixuan; Stoller, Roger E; Osetsky, Yury N; Terentyev, Dmitry

    2013-06-28

    The interstitial loop is a unique signature of radiation damage in structural materials for nuclear and other advanced energy systems. Unlike other bcc metals, two types of interstitial loops, 1/2 and , are formed in bcc iron and its alloys. However, the mechanism by which interstitial dislocation loops are formed has remained undetermined since they were first observed more than fifty years ago. We describe our atomistic simulations that have provided the first direct observation of loop formation. The process was initially observed using our self-evolving atomistic kinetic Monte Carlo method, and subsequently confirmed using molecular dynamics simulations. Formation of loops involves a distinctly atomistic interaction between two 1/2 loops, and does not follow the conventional assumption of dislocation theory, which is Burgers vector conservation between the reactants and the product. The process observed is different from all previously proposed mechanisms. Thus, our observations might provide a direct link between experiments and simulations and new insights into defect formation that may provide a basis to increase the radiation resistance of these strategic materials.

  12. Bcc crystal-fluid interfacial free energy in Yukawa systems.

    Science.gov (United States)

    Heinonen, V; Mijailović, A; Achim, C V; Ala-Nissila, T; Rozas, R E; Horbach, J; Löwen, H

    2013-01-28

    We determine the orientation-resolved interfacial free energy between a body-centered-cubic (bcc) crystal and the coexisting fluid for a many-particle system interacting via a Yukawa pair potential. For two different screening strengths, we compare results from molecular dynamics computer simulations, density functional theory, and a phase-field-crystal approach. Simulations predict an almost orientationally isotropic interfacial free energy of 0.12k(B)T/a(2) (with k(B)T denoting the thermal energy and a the mean interparticle spacing), which is independent of the screening strength. This value is in reasonable agreement with our Ramakrishnan-Yussouff density functional calculations, while a high-order fitted phase-field-crystal approach gives about 2-3 times higher interfacial free energies for the Yukawa system. Both field theory approaches also give a considerable anisotropy of the interfacial free energy. Our result implies that, in the Yukawa system, bcc crystal-fluid free energies are a factor of about 3 smaller than face-centered-cubic crystal-fluid free energies.

  13. 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.

  14. Evaluation of the Bilingual Curriculum Content (BCC) Pilot Project: A Three Year Study. Final Report.

    Science.gov (United States)

    Rothfarb, Sylvia H.; And Others

    A three-year longitudinal study of bilingual curriculum content (BCC) was initiated in the 1983-84 school year to assess alternative strategies for teaching curriculum content to Limited English Proficient (LEP) students in Dade County (Florida) Public Schools. The BCC strategy (in which content subjects are taught bilingually) was contrasted with…

  15. A Demographic Profile of Incoming Matriculated Students, Fall, 1977. Research Report: BCC 3-77.

    Science.gov (United States)

    Bronx Community Coll., NY.

    Demographic data were compiled on incoming fall 1977 freshmen at Bronx Community College (BCC), including sex, age, ethnic group, veteran status, satisfaction with BCC curriculum, highest expected educational level, number living in household, parental education, total household income, counseling requests, marital status, employment status, and…

  16. 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).

  17. 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.

  18. Vismodegib for the treatment of basal cell carcinoma: results and implications of the ERIVANCE BCC trial.

    Science.gov (United States)

    Dessinioti, Clio; Plaka, Michaela; Stratigos, Alexander J

    2014-05-01

    The need for effective treatment of patients with locally advanced or metastatic basal cell carcinoma (BCC), in conjunction with major advances in the elucidation of the molecular basis of this tumor has led to the advent of new targeted therapies - namely, hedgehog inhibitors. The rationale for their use in patients with advanced BCC is based on their inhibitory effect on the hedgehog pathway, which is aberrantly activated in BCCs due to mutations of its primary components, PTCH1 and SMO genes. Vismodegib (GDC-0449) is an orally bioavailable hedgehog pathway inhibitor that selectively inhibits SMO. The ERIVANCE BCC study is a Phase II, international, multicenter clinical trial evaluating the efficacy and safety of vismodegib 150 mg once daily in patients with locally advanced or metastatic BCC. Vismodegib has been approved for the treatment of adult patients with metastatic BCC, or with locally advanced BCC that has recurred following surgery or who are not candidates for surgery or radiation therapy. This article will outline the rationale, design and available results from the ERIVANCE BCC study and discuss the clinical implications of vismodegib in the management of patients with BCC. Challenges regarding vismodegib use include the recurrence of BCC after drug discontinuation, the development of acquired resistance, the dramatic efficacy in patients with Gorlin syndrome, and class-related drug toxicity. Ongoing clinical trials aim to explore the role of vismodegib in the neoadjuvant setting prior to surgery, the potential use of alternate dosing regimens in order to limit chronic adverse events, as well as the identification of patients with BCC that are more likely to respond to this targeted therapy based on genotypic and/or phenotypic characteristics.

  19. 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.

  20. 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.

  1. 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.

  2. Plastic anisotropy and dislocation trajectory in BCC metals

    Science.gov (United States)

    Dezerald, Lucile; Rodney, David; Clouet, Emmanuel; Ventelon, Lisa; Willaime, François

    2016-05-01

    Plasticity in body-centred cubic (BCC) metals at low temperatures is atypical, marked in particular by an anisotropic elastic limit in clear violation of the famous Schmid law applicable to most other metals. This effect is known to originate from the behaviour of the screw dislocations; however, the underlying physics has so far remained insufficiently understood to predict plastic anisotropy without adjustable parameters. Here we show that deviations from the Schmid law can be quantified from the deviations of the screw dislocation trajectory away from a straight path between equilibrium configurations, a consequence of the asymmetrical and metal-dependent potential energy landscape of the dislocation. We propose a modified parameter-free Schmid law, based on a projection of the applied stress on the curved trajectory, which compares well with experimental variations and first-principles calculations of the dislocation Peierls stress as a function of crystal orientation.

  3. Free surface damage induced by irradiation of BCC iron

    Science.gov (United States)

    Korchuganov, Aleksandr V.

    2016-11-01

    The influence of the crystallographic orientation of bcc iron samples on the character of structural changes near the free surface irradiated with ions was studied in the framework of a molecular dynamics method. Irradiation of the (111) surface leads to the formation of craters surrounded by atoms escaped on the surface (adatoms). In the case of the (110) surface irradiation, a vacancy-type dislocation loop with the Burgers vector a or a/2 was formed. The number of adatoms and survived point defects was greater in the sample with the (110) surface than in the sample with the (111) surface for the atomic displacement cascade energies lower than 20 keV. The influence of the irradiated surface orientation on the number of generated point defects decreased with the increasing atomic displacement cascade energy.

  4. 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.

  5. 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.

  6. Positive Vibrational Entropy of Chemical Ordering in FeV

    Science.gov (United States)

    2011-09-08

    as a bcc solid solution . The two data sets were combined to give an accurate phonon density of states, and the phonon partial densities of states for V...and Fe atoms. Contrary to the behavior of ordering alloys studied to date, the phonons in the B2 ordered phase are softer than in the solid solution . Ordering

  7. Genetic relationships among Italian and Mexican maize-rhizosphere Burkholderia cepacia complex (BCC populations belonging to Burkholderia cenocepacia IIIB and BCC6 group

    Directory of Open Access Journals (Sweden)

    Bevivino Annamaria

    2011-10-01

    Full Text Available Abstract Background A close association between maize roots and Burkholderia cepacia complex (BCC bacteria has been observed in different locations globally. In this study we investigated by MultiLocus Restriction Typing (MLRT the genetic diversity and relationships among Burkholderia cenocepacia IIIB and BCC6 populations associated with roots of maize plants cultivated in geographically distant countries (Italy and Mexico, in order to provide new insights into their population structure, evolution and ecology. Results The 31 B. cenocepacia IIIB and 65 BCC6 isolates gave rise to 29 and 39 different restriction types (RTs, respectively. Two pairs of isolates of B. cenocepacia IIIB and BCC6, recovered from both Italian and Mexican maize rhizospheres, were found to share the same RT. The eBURST (Based Upon Related Sequence Types analysis of MLRT data grouped all the B. cenocepacia IIIB isolates into four clonal complexes, with the RT-4-complex including the 42% of them, while the majority of the BCC6 isolates (94% were grouped into the RT-104-complex. These two main clonal complexes included RTs shared by both Italian and Mexican maize rhizospheres and a clear relationship between grouping and maize variety was also found. Grouping established by eBURST correlated well with the assessment using unweighted-pair group method with arithmetic mean (UPGMA. The standardized index of association values obtained in both B. cenocepacia IIIB and BCC6 suggests an epidemic population structure in which occasional clones emerge and spread. Conclusions Taken together our data demonstrate a wide dispersal of certain B. cenocepacia IIIB and BCC6 isolates in Mexican and Italian maize rhizospheres. Despite the clear relationship found between the geographic origin of isolates and grouping, identical RTs and closely related isolates were observed in geographically distant regions. Ecological factors and selective pressure may preferably promote some genotypes within

  8. 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.

  9. 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%, Psoil 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.

  10. Comparison of laser-induced and intrinsic tunnel magneto-Seebeck effect in CoFeB /MgAl2O4 and CoFeB/MgO magnetic tunnel junctions

    Science.gov (United States)

    Huebner, Torsten; Boehnke, Alexander; Martens, Ulrike; Thomas, Andy; Schmalhorst, Jan-Michael; Reiss, Günter; Münzenberg, Markus; Kuschel, Timo

    2016-06-01

    We present a comparison of the tunnel magneto-Seebeck effect for laser-induced and intrinsic heating. Therefore, Co40Fe40B20 /MgAl2O4 and Co25Fe55B20 /MgO magnetic tunnel junctions have been prepared. The TMS ratio of 3% in case of the MAO MTJ agrees well with ratios found for other barrier materials, while the TMS ratio of 23% of the MgO MTJ emphasizes the influence of the CoFe composition. We find results using the intrinsic method that differ in sign and magnitude in comparison to the results of the laser heating. The intrinsic contributions can alternatively be explained by the Brinkman model and the given junction properties. Especially, we are able to demonstrate that the symmetric contribution is solely influenced by the barrier asymmetry. Thus, we conclude that the symmetry analysis used for the intrinsic method is not suitable to unambiguously identify an intrinsic tunnel magneto-Seebeck effect.

  11. Physical metallurgy and magnetic behavior of Cd stabilized bcc (beta)Gd alloys

    Energy Technology Data Exchange (ETDEWEB)

    Jinke, Tang.

    1990-09-21

    As a continuation of the research on bcc Gd-Mg alloy system by Herchenroeder and Gschneidner, the metastable bcc Gd-Cd alloys were studied with the emphasis on their metallurgical and magnetic properties. An essentially single phase alloy could be retained for Cd concentrations from 15 at. % Cd to 19 at. % Cd, which is in the vicinity of the eutectoid composition of {beta}Gd in the Gd-Cd system. The lattice constants obtained for these alloys were used to determine the lattice constant of pure bcc Gd by extrapolation to 0 at. % Cd. Good agreement between this extrapolated value and that obtained from Gd-Mg alloys by using the same method suggested the validity of such extrapolation method. Thermal stability of these metastable bcc Gd-Cd alloys was examined by using differential thermal analysis (DTA).

  12. Evaluation of Watson-like integrals for a hyper bcc antiferromagnetic lattice

    Science.gov (United States)

    Radošević, S. M.; Pantić, M. R.; Kapor, D. V.; Pavkov-Hrvojević, M. V.; Škrinjar, M. G.

    2010-04-01

    Watson-like integrals for a d-dimensional bcc antiferromagnetic lattice, I_d (\\eta ) =\\frac{1}{\\pi ^d} \\prod _{i = 1}^d \\int _0^{\\pi } \\mathrm{d}x_i \\; \\frac{ \\eta }{\\sqrt{\\eta ^2 - \\prod \

  13. Improving ENSO periodicity simulation by adjusting cumulus entrainment in BCC_CSMs

    Science.gov (United States)

    Lu, Bo; Ren, Hong-Li

    2016-12-01

    The simulation of El Niño-Southern Oscillation (ENSO) phenomenon is a challenging issue for coupled climate models. This study focuses on the ENSO periodicity simulated by Beijing Climate Center Climate System Models (BCC_CSM1.1 and BCC_CSM1.1m) which can reproduce reasonably well ENSO amplitude as observations. However, the major period of ENSO simulated by the BCC_CSMs is around 2.4 years, which is much shorter than that in observations. Compared with other 24 coupled models in Coupled Model Intercomparison Project Phase 5 (CMIP5), BCC_CSMs produce a very unrealistic ENSO peak period. Such a bias in simulating periodicity is suggested as a consequence of the severely underestimated air-sea coupling intensity in BCC_CSMs. To test this hypothesis, a quantitative method is developed to diagnose the linear ENSO frequency. As an effort to improve the ENSO simulation in BCC_CSMs, three experiments are performed with varying entrainment rates in the cumulus convection parameterization scheme of BCC_CSM1.1m. A more realistic ENSO period of about 3.3 years can be generated by the model with an inflated entrainment rate. When the cumulus entrainment is increased by 10%, the ENSO-related convective precipitation will enhance in the equatorial central to eastern Pacific. This anomalous convective heating induces an intensified surface westerly wind stress to the west of the anomalous convection center and as a result, the air-sea coupling intensity becomes larger, which contributes to a longer period of ENSO based on previous theories. In addition, the pronounced eastward extension of ENSO-related surface wind stress could also be the secondary factor to generate a lower frequency of ENSO in BCC_CSMs. Our study proposes a method to reduce the biases in ENSO periodicity simulation and puts more insights into the importance of adjusting atmospheric convection to reproduce ENSO properties in coupled model.

  14. Slip Model Used for Prediction of r Value of BCC Metal Sheets from ODF Coefficients

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Different slip models were used for prediction of rvalue of BCC metal sheets from ODF coefficients. According to the maximum plastic work theory developed by Bishop and Hill, it is expected that the higher of Taylor factors given by a slip model, the better predictio nobtained based on the model. From this point of view, a composed slip model of BCC metals was presented. Based on the model, the agreement of predicted rvalues for deep drawing steels with experimental ones is excellent.

  15. Calculated Pressure Induced BCC-FCC Phase Transitions in Alkali Metals

    OpenAIRE

    DAĞISTANLI, Hamdi; MUTLU, R. Haluk

    2008-01-01

    The partial occupation numbers and density of states (DOS), and the total DOS at the Fermi level are calculated as a function of reduced atomic volume for bcc and fcc alkali metals employing the linear-muffin-tin-orbital (LMTO) method. By means of the abrupt changes obtained in the partial and total DOS values at the Fermi level, good agreement with regard to experiment were found in predicting the bcc-fcc transition volumes of the alkali metals.

  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. Combined molecular dynamics-spin dynamics simulations of bcc iron

    Energy Technology Data Exchange (ETDEWEB)

    Perera, Meewanage Dilina N [ORNL; Yin, Junqi [ORNL; Landau, David P [University of Georgia, Athens, GA; Nicholson, Don M [ORNL; Stocks, George Malcolm [ORNL; Eisenbach, Markus [ORNL; Brown, Greg [ORNL

    2014-01-01

    Using a classical model that treats translational and spin degrees of freedom on an equal footing, we study phonon-magnon interactions in BCC iron with combined molecular and spin dynamics methods. The atomic interactions are modeled via an empirical many-body potential while spin dependent interactions are established through a Hamiltonian of the Heisenberg form with a distance dependent magnetic exchange interaction obtained from first principles electronic structure calculations. The temporal evolution of translational and spin degrees of freedom was determined by numerically solving the coupled equations of motion, using an algorithm based on the second order Suzuki-Trotter decomposition of the exponential operators. By calculating Fourier transforms of space- and time-displaced correlation functions, we demonstrate that the the presence of lattice vibrations leads to noticeable softening and damping of spin wave modes. As a result of the interplay between lattice and spin subsystems, we also observe additional longitudinal spin wave excitations, with frequencies which coincide with that of the longitudinal lattice vibrations.

  18. The Role of Ligand Packing Frustration in Body-Centered Cubic (bcc) Superlattices of Colloidal Nanocrystals.

    Science.gov (United States)

    Goodfellow, Brian W; Yu, Yixuan; Bosoy, Christian A; Smilgies, Detlef-M; Korgel, Brian A

    2015-07-02

    This paper addresses the assembly of body centered-cubic (bcc) superlattices of organic ligand-coated nanocrystals. First, examples of bcc superlattices of dodecanethiol-capped Au nanocrystals and oleic acid-capped PbS and PbSe nanocrystals are presented and examined by transmission electron microscopy (TEM) and grazing incidence small-angle X-ray scattering (GISAXS). These superlattices tend to orient on their densest (110) superlattice planes and exhibit a significant amount of {112} twinning. The same nanocrystals deposit as monolayers with hexagonal packing, and these thin films can coexist with thicker bcc superlattice layers, even though there is no hexagonal plane in a bcc lattice. Both the preference of bcc in bulk films over the denser face-centered cubic (fcc) superlattice structure and the transition to hexagonal monolayers can be rationalized in terms of packing frustration of the ligands. A model is presented to calculate the difference in entropy associated with capping ligand packing frustration in bcc and fcc superlattices.

  19. Solid-liquid interface free energies of pure bcc metals and B2 phases.

    Science.gov (United States)

    Wilson, S R; Gunawardana, K G S H; Mendelev, M I

    2015-04-07

    The solid-liquid interface (SLI) free energy was determined from molecular dynamics (MD) simulation for several body centered cubic (bcc) metals and B2 metallic compounds (space group: Pm3̄m; prototype: CsCl). In order to include a bcc metal with a low melting temperature in our study, a semi-empirical potential was developed for Na. Two additional synthetic "Na" potentials were also developed to explore the effect of liquid structure and latent heat on the SLI free energy. The obtained MD data were compared with the empirical Turnbull, Laird, and Ewing relations. All three relations are found to predict the general trend observed in the MD data for bcc metals obtained within the present study. However, only the Laird and Ewing relations are able to predict the trend obtained within the sequence of "Na" potentials. The Laird relation provides the best prediction for our MD data and other MD data for bcc metals taken from the literature. Overall, the Laird relation also agrees well with our B2 data but requires a proportionality constant that is substantially different from the bcc case. It also fails to explain a considerable difference between the SLI free energies of some B2 phases which have nearly the same melting temperature. In contrast, this difference is satisfactorily described by the Ewing relation. Moreover, the Ewing relation obtained from the bcc dataset also provides a reasonable description of the B2 data.

  20. Thermal stability of a supersaturated Fe-Ge-Nb solid solution produced by ball milling

    Energy Technology Data Exchange (ETDEWEB)

    Ipus, J J; Blazquez, J S; Conde, A, E-mail: conde@us.e [Dpto. Fisica de la Materia Condensada, ICMSE-CSIC, Universidad de Sevilla, PO Box 1065, 41080, Sevilla (Spain)

    2010-03-01

    Thermal evolution of Fe neighbourhood in a supersaturated bcc Fe(Ge,Nb) solid solution, obtained as the final product of mechanical alloying of Fe{sub 75}Ge{sub 20}Nb{sub 5}, was studied. No changes in Fe neighbourhood were detected after heating up to 473 K, although differential scanning calorimetry shows a clear deviation of the baseline at 400 K. After heating up to 723 K, a similar nanocrystalline microstructure is derived from X-ray diffraction. However, Moessbauer spectra evidence changes in the Fe neighbourhood. A proposed deconvolution of the hyperfine field distribution yields a Ge content of {approx}10 at. %, in agreement with the maximum solubility of Ge in bcc Fe in thermodynamical equilibrium.

  1. Comparison of three feline leukaemia virus (FeLV) point-of-care antigen test kits using blood and saliva.

    Science.gov (United States)

    Westman, Mark E; Malik, Richard; Hall, Evelyn; Sheehy, Paul A; Norris, Jacqueline M

    2017-02-01

    Feline leukaemia virus (FeLV) can be a challenging infection to diagnose due to a complex feline host-pathogen relationship and occasionally unreliable test results. This study compared the accuracy of three point-of-care (PoC) FeLV p27 antigen test kits commonly used in Australia and available commercially worldwide (SNAP FIV/FeLV Combo, Witness FeLV/FIV and Anigen Rapid FIV/FeLV), using detection of FeLV provirus by an in-house real-time polymerase chain reaction (qPCR) assay as the diagnostic gold standard. Blood (n=563) and saliva (n=419) specimens were collected from a population of cats determined to include 491 FeLV-uninfected and 72 FeLV-infected individuals (45 progressive infections [p27 and qPCR positive], 27 regressive infections [p27 negative, qPCR positive]). Sensitivity and specificity using whole blood was 63% and 94% for SNAP Combo, 57% and 98% for Witness, and 57% and 98% for Anigen Rapid, respectively. SNAP Combo had a significantly lower specificity using blood compared to the other two kits (P=0.004 compared to Witness, P=0.007 compared to Anigen Rapid). False-positive test results occurred with all three kits using blood, and although using any two kits in parallel increased specificity, no combination of kits completely eliminated the occurrence of false-positive results. We therefore recommend FeLV proviral PCR testing for any cat that tests positive with a PoC FeLV antigen kit, as well as for any cat that has been potentially exposed to FeLV but tests negative with a FeLV antigen kit, before final assignment of FeLV status can be made with confidence. For saliva testing, sensitivity and specificity was 54% and 100%, respectively, for all three test kits. The reduced sensitivity of saliva testing compared to blood testing, although not statistically significant, suggests saliva testing with the current generation of PoC FeLV antigen kits is unsuitable for screening large populations of cats, such as in shelters.

  2. Diffusion of carbon in bcc Fe in the presence of Si

    NARCIS (Netherlands)

    Simonovic, D.; Ande, C.K.; Duff, A.I.; Syahputra, F.; Sluiter, M.H.F.

    2010-01-01

    The interaction of interstitial carbon with substitutional silicon and the effect of this interaction on the diffusion of carbon within body-centered-cubic iron, are computed using electronic density-functional theory. Both the activation energy for diffusion and the diffusion prefactor are predicte

  3. 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.

  4. Ferromagnetism of Fe86Mn14-yCuy alloys

    Science.gov (United States)

    França, F.; Paduani, C.; Krause, J. C.; Ardisson, J. D.; Yoshida, M. I.; Schaf, J.

    2007-01-01

    The magnetic properties of disordered Fe86Mn14-yCuy alloys were investigated with several experimental techniques. The results of X-ray diffraction showed that these alloys are single phase with the A2 (BCC) structure. These are ferromagnetic alloys at room temperature, and the Curie temperature decreases with the increase of the Cu content. An abrupt loss of magnetization was observed below TC at a temperature which increases with the reduction of the Mn content in the alloys. The addition of manganese enhances the solubility of copper in iron matrix and retains the BCC structure in iron-rich alloys. The behavior of the magnetization with temperature and its composition dependence indicate that an antiferromagnetic coupling is expected between the Fe and Mn atoms. The magnetic moments of both Fe and Mn atoms are expected to vary strongly with composition in these alloys.

  5. 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

  6. Structure and nuclearity of active sites in Fe-zeolites: comparison with iron sites in enzymes and homogeneous catalysts.

    Science.gov (United States)

    Zecchina, Adriano; Rivallan, Mickaël; Berlier, Gloria; Lamberti, Carlo; Ricchiardi, Gabriele

    2007-07-21

    Fe-ZSM-5 and Fe-silicalite zeolites efficiently catalyse several oxidation reactions which find close analogues in the oxidation reactions catalyzed by homogeneous and enzymatic compounds. The iron centres are highly dispersed in the crystalline matrix and on highly diluted samples, mononuclear and dinuclear structures are expected to become predominant. The crystalline and robust character of the MFI framework has allowed to hypothesize that the catalytic sites are located in well defined crystallographic positions. For this reason these catalysts have been considered as the closest and best defined heterogeneous counterparts of heme and non heme iron complexes and of Fenton type Fe(2+) homogeneous counterparts. On this basis, an analogy with the methane monooxygenase has been advanced several times. In this review we have examined the abundant literature on the subject and summarized the most widely accepted views on the structure, nuclearity and catalytic activity of the iron species. By comparing the results obtained with the various characterization techniques, we conclude that Fe-ZSM-5 and Fe-silicalite are not the ideal samples conceived before and that many types of species are present, some active and some other silent from adsorptive and catalytic point of view. The relative concentration of these species changes with thermal treatments, preparation procedures and loading. Only at lowest loadings the catalytically active species become the dominant fraction of the iron species. On the basis of the spectroscopic titration of the active sites by using NO as a probe, we conclude that the active species on very diluted samples are isolated and highly coordinatively unsaturated Fe(2+) grafted to the crystalline matrix. Indication of the constant presence of a smaller fraction of Fe(2+) presumably located on small clusters is also obtained. The nitrosyl species formed upon dosing NO from the gas phase on activated Fe-ZSM-5 and Fe-silicalite, have been analyzed

  7. Nanocrystalline soft magnetic alloys with zero magnetostriction in Fe-Zr-Al and Fe-Zr-Si base systems

    Energy Technology Data Exchange (ETDEWEB)

    Inoue, A. [Tohoku Univ., Sendai (Japan). Inst. for Materials Research

    1996-12-31

    A new type of nanocrystalline soft magnetic alloy with nearly zero magnetostriction ({lambda}s) was found to be formed by partial crystallization of amorphous Fe{sub 89}Zr{sub 7}B{sub 2}Al{sub 2} and Fe{sub 87}Zr{sub 7}B{sub 2}Si{sub 4} alloys. The crystallization of these amorphous alloys takes place through two stages: Am {yields} bcc-Fe(Al or Si) - Am {yields} bcc-Fe(Al or Si) - Fe{sub 3}(Zr, B). The bcc-Fe and amorphous phases can exist in a wide temperature range of 773 to 973 K in the case of annealing for 3.6 ks. The particle size and interparticle spacing are 15 and 20 nm, respectively, regardless of the difference in Al and Si. The remaining amorphous phase contains enriched Zr contents and the enrichment causes the increase in the thermal stability of the amorphous phase which enables the formation of the nanoscale bcc structure in the wide temperature range. The dissolution of 2 at% Al or 4% Si leads to the nearly zero {lambda} s for the nanoscale bcc alloys range of about 800 to 930 K and the permeability ({mu}e) exceeds 10{sup 4} for the alloys with zero {lambda} s. The highest {mu}e at 1 kHz and saturation magnetization (Bs) are 1.6.10{sup 4} and 1.61 T. respectively for Fe{sub 89}Zr{sub 7}B{sub 2}Al{sub 2} and 1.4.10{sup 4} and 1.56 T. respectively, for Fe{sub 87}Zr{sub 7}B{sub 2}Si{sub 4}. The simultaneous achievement of zero {lambda} s, high {mu}e and high Bs which were not obtained for nanocrystalline Fe-Si-B-Cu-Nb and Fe-M-B (M=Zr, Hf or Nb) alloys is important for future progress of the present soft magnetic alloys obtained by annealing in a wide range. (orig.).

  8. 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.

  9. Langerhans cell histiocytosis arising from a BCC: a case report and review of the literature.

    Science.gov (United States)

    Patel, Payal; Talpur, Rakhshandra; Duvic, Madeleine

    2010-06-01

    Langerhans cell histiocytosis (LCH) is a rare disease characterized by a proliferation of Langerhans cells. Several organs may be involved, including the skin, bone, and central nervous system. Adult onset of LCH and solely localized cutaneous involvement are quite uncommon. Langerhans cell histiocytosis has been found in combination with other skin lesions and systemic conditions, but no definitive conclusion exists for this phenomenon. We present a case report of a 63-year-old woman who initially presented with 3 pink papules on her forehead that had developed sequentially within 1 month, all diagnosed by biopsy as basal cell carcinoma (BCC) and appropriately treated. Concurrent with the appearance of the third BCC, the patient began developing crusted ulcerative nodules on her scalp. Biopsy of 1 scalp nodule revealed a BCC, but a repeat biopsy of the same nodule weeks later revealed LCH. Langerhans cell histiocytosis arising from a BCC is extremely rare. No absolute explanation exists regarding the transformation of a BCC into LCH, but understanding the behavior of Langerhans cells may give us better insight into how this process could occur.

  10. Phase and magnetic studies of the high-energy alloyed Ni–Fe

    Energy Technology Data Exchange (ETDEWEB)

    Jiraskova, Y., E-mail: jirasko@ipm.cz [Institute of Physics of Materials, AS CR, Žižkova 22, CZ-616 62 Brno (Czech Republic); Bursik, J.; Turek, I.; Hapla, M. [Institute of Physics of Materials, AS CR, Žižkova 22, CZ-616 62 Brno (Czech Republic); Titov, A.; Zivotsky, O. [Department of Physics and Nanotechnology Centre, VSB-Technical University of Ostrava, 17. listopadu 15, CZ-708 33 Ostrava-Poruba (Czech Republic)

    2014-05-01

    Highlights: • The mechanically alloyed Ni–Fe system is studied by a number of methods. • Three-stage alloying results in a formation of Ni{sub 3}Fe. • Magnetic properties and particle interactions reflect the changes in composition. - Abstract: A report on the systematic study of the changes in the phase composition, morphology, and magnetic properties of the Fe–Ni alloy is presented. Structure studies based on the X-ray diffraction and transmission electron microscopy reveal that the step-wise alloying by high energy ball milling for time up to 6000 min proceeds in three stages: (i) solid state diffusion of Ni into bcc-Fe, (ii) the ongoing diffusion of Ni into bcc-Fe and simultaneous diffusion of Fe into fcc-Ni, and (iii) structural transformation of bcc-FeNi into fcc-NiFe and final formation of the Ni{sub 3}Fe phase. Except for ferromagnetic phases, a small contribution of the paramagnetic component is detected by Mössbauer spectrometry. The alloying process is accompanied by an initial rapid decrease in crystallite size followed by a sluggish decrease down to the mean final size of 12 nm. The changes in the grain size and phase compositions are reflected in magnetic characteristics. The results yielded from the Henkel graphs confirm a dominance of the negative particle interactions.

  11. Lichen planopilaris after imiquimod 5% cream for multiple BCC in basal cell naevus syndrome.

    Science.gov (United States)

    Drummond, Alessandra; Pichler, Janine; Argenziano, Giuseppe; Zalaudek, Iris; Longo, Caterina; Lallas, Aimilios; Piana, Simonetta; Moscarella, Elvira

    2015-11-01

    Basal cell naevus syndrome is an inherited autosomal dominant genetic disorder characterised by multiple basal cell carcinomas (BCC), skeletal, neurological and opthalmological abnormalities. The treatment of choice of the often multiple and large BCC consists of a combined approach including surgery, liquid nitrogen and other topical treatment modalities. Imiquimod 5% cream is an immune-response-modifying drug with antiviral and anti-tumour activity. Recent reports have associated the immune-stimulant properties of imiquimod with the exacerbation of several autoimmune skin diseases, such as eczema, psoriasis, vitiligo and lichenoid dermatitis. Here we report a patient with basal cell naevus syndrome who developed a lichen planopilaris on the same site of the scalp, which had been previously treated with two cycles of imiquimod for multiple BCC.

  12. Effect of Crystal Quality on HCP-BCC Phase Transition in Solid 4He

    CERN Document Server

    Mikhin, N; Rudavskii, E; Vekhov, Y; Mikhin, Nikolay; Polev, Andrey; Rudavskii, Eduard; Vekhov, Yegor

    2006-01-01

    The kinetics of HCP-BCC structure phase transition is studied by precise pressure measurement technique in 4He crystals of different quality. An anomalous pressure behavior in bad quality crystals under constant volume conditions is detected just after HCP-BCC structure phase transition. A sharp pressure drop of 0.2 bar was observed at constant temperature. The subsequent pressure kinetics is a non-monotonic temperature function. The effect observed can be explained if we suppose that microscopic liquid droplets appear on the HCP-BCC interphase region in bad quality crystals. After the interphase region disappearance, these droplets are crystallized with pressure reduction. It is shown that this effect is absent in high quality thermal-treated crystals.

  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. 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.

  16. 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.

  17. 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.

  18. 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

  19. Supersaturated solid solution obtained by mechanical alloying of 75% Fe, 20% Ge and 5% Nb mixture at different milling intensities

    Energy Technology Data Exchange (ETDEWEB)

    Blazquez, J.S.; Ipus, J.J.; Millan, M.; Franco, V. [Departamento de Fisica de la Materia Condensada, ICMSE-CSIC, Universidad de Sevilla, P.O. Box 1065, Apartado 1065, 41080 Sevilla (Spain); Conde, A. [Departamento de Fisica de la Materia Condensada, ICMSE-CSIC, Universidad de Sevilla, P.O. Box 1065, Apartado 1065, 41080 Sevilla (Spain)], E-mail: conde@us.es; Oleszak, D.; Kulik, T. [Faculty of Materials Science and Engineering, Warsaw University of Technology, ul. Woloska 141, 02-507 Warsaw (Poland)

    2009-02-05

    Mechanical alloying process of Fe{sub 75}Ge{sub 20}Nb{sub 5} composition has been studied at different milling frequencies from initial pure powder mixture to the development of a single bcc phase (supersaturated solid solution). As an intermediate state, an intermetallic phase is formed, which disappears after further milling or after thermal treatment (ascribed to an endothermic process at 700-800 K). A preferential partition of Nb and Ge to the boundaries between nanocrystals of bcc Fe-Ge-Nb supersaturated solid solution is observed from X-ray diffraction (XRD) and Moessbauer results.

  20. Evaluation of the Bilingual Curriculum Content (BCC) Pilot Project: A Three-Year Study. First Interim Report.

    Science.gov (United States)

    Rothfarb, Sylvia H.; And Others

    Bilingual Curriculum Content (BCC) is an instructional component of the Transitional Bilingual Basic Skills program offered to students with limited English proficiency (LEP) in the Dade County Public Schools, Florida. In BCC instruction, students learn mathematics and combined instruction (science, social studies, and health/safety) in their…

  1. 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.

  2. Magnetically induced crystal structure and phase stability in Fe1-cCoc

    DEFF Research Database (Denmark)

    Abrikosov, I.A.; James, P.; Eriksson, O.;

    1996-01-01

    We present an ab initio determination of the crystallographic phase stability of Fe-Co alloys as a function of concentration, using the coherent potential approximation. A bcc --> hcp phase transition is found at a concentration of 85 at.% of Co, in good agreement with the experimental phase...

  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. Synthesis, characterization, and nanoindentation response of single crystal Fe–Cr–Ni alloys with FCC and BCC structures

    Energy Technology Data Exchange (ETDEWEB)

    Xia, Y.Z. [Department of Materials Science and Engineering, University of Tennessee, Knoxville, TN 37996 (United States); Bei, H., E-mail: beih@ornl.gov [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Gao, Y.F., E-mail: ygao7@utk.edu [Department of Materials Science and Engineering, University of Tennessee, Knoxville, TN 37996 (United States); Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Catoor, D. [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); George, E.P. [Department of Materials Science and Engineering, University of Tennessee, Knoxville, TN 37996 (United States); Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States)

    2014-08-12

    Fe-based alloys are used extensively in many structural applications including under irradiation conditions in the nuclear industry. In this study, model Fe–Cr, Fe–Ni and Fe–Cr–Ni alloys that are the basis of many structural steels were synthesized as single crystals and characterized. The compositions investigated were Fe–15Cr, Fe–30Cr, Fe–30Ni and Fe–15Cr–15Ni (at%). Several key mechanical properties were determined which will be useful in further studies of irradiation/deformation-induced defects. Incipient plasticity and slip characteristics were investigated by nanoindentation on (001) and (1{sup ¯}10) surfaces, and hardness, modulus, pop-in behavior and theoretical strength were determined. The slip trace patterns after microindentation were imaged in a microscope. A novel slip trace analysis was developed and the underlying deformation mechanisms identified. The analysis shows that under both (001) and (1{sup ¯}10) indentations, the activated slip system for the BCC alloys is {112}〈111〉; for the FCC alloys the activated slip plane is {111}. These results were confirmed with finite element simulations using a slip-based crystal-plasticity model. Finally, the effects of heterogeneous pop-in mechanisms are discussed in the context of incipient plasticity in the four different alloys.

  5. Effect of the milling conditions on the formation of nanostructured Fe-Co powders

    Energy Technology Data Exchange (ETDEWEB)

    Alleg, Safia; Bentayeb, Fatima Z.; Bensalem, Rachid; Djebbari, Chafia [Laboratoire de Magnetisme et de Spectroscopie des Solides, Departement de Physique, Faculte des Sciences, Universite de Annaba (Algeria); Bessais, Lotfi [CNRS-Laboratoire de Chimie Metallurgique des Terres Rares-Groupe des Laboratoires de Thiais (France); Greneche, Jean M. [Laboratoire de Physique de l' Etat Condense, UMR CNRS, Universite du Maine, Le Mans cedex (France)

    2008-07-15

    Nanostructured Fe-12Co (wt%) powders were prepared by mechanical alloying in a planetary ball mill. The milling process was carried out at different milling conditions. The obtained powders were characterized by X-ray diffraction, {sup 57}Fe Moessbauer spectrometry and magnetic measurements. The low and high speed ball-milling conditions lead to the formation of a single and two-bcc Fe(Co) structure, respectively, having different crystallite sizes, microstrains hyperfine parameters and magnetic properties. The average hyperfine magnetic field values: left angle B right angle {sub 1}=34.8 T and left angle B right angle {sub 2} =28.2 T of the two-bcc Fe(Co) structure could be attributed to the nanocrystalline grains and to the grain boundaries, respectively. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  6. Cytotoxic hydroanthraquinones from the mangrove-derived fungus Paradictyoarthrinium diffractum BCC 8704.

    Science.gov (United States)

    Isaka, Masahiko; Chinthanom, Panida; Rachtawee, Pranee; Srichomthong, Kitlada; Srikitikulchai, Prasert; Kongsaeree, Palangpon; Prabpai, Samran

    2015-05-01

    Two new hydroanthraquinones, paradictyoarthrins A (1) and B (2), were isolated from the mangrove-derived fungus Paradictyoarthrinium diffractum BCC 8704. Structures of the new compounds were elucidated by analyses of the NMR spectroscopic and mass spectrometry data. The absolute configuration of 1 was determined by X-ray crystallography. These compounds exhibited cytotoxic activities.

  7. The Meson Spectrum of the BCC Quark Model (A Modification of the Quark Model)

    CERN Document Server

    Xu, J L; Xu, Jiao Lin; Yu, Xin

    2002-01-01

    Using the quark spectrum of the BCC Quark Model [1] and the phenomenological formula for the binding energies of the mesons, not only have we deduced the intrinsic quantum numbers (I, S, C, b, and Q) of all mesons as was done with the Quark Model [2], but also we deduced the meson mass spectrum in agreement with experimental results [3] that we could not deduce using the Quark Model. The experimental meson spectrum gives some evidence of the existence of the new quarks $q_S^*(1391)$, $q_S^*(2551)$ and $q_C^*(6591)$..., which are predicted by the BCC Quark Model. The meson $\\chi (1600)$ $[2^+(2^{++})]$ with I = 2 (predicted by the BCC Quark Model--T(1603)) has already been discovered [4]. If this is finally confirmed, it will provide a strong support for the BCC Quark Model. We propose a search for the mesons D(5996), $D_S (6151)$, B(9504), $B_S (9659)$, $B_C (11031)$, $\\eta (5926)$, $\\eta (17837)$, $\\psi (25596)$, $\\Upsilon (17805)$, $\\Upsilon (29597)$, T(960), T(1282), T(1603), and T(1924).

  8. Divacancy binding energy, formation energy and surface energy of BCC transition metals using MEAM potentials

    Science.gov (United States)

    Uniyal, Shweta; Chand, Manesh; Joshi, Subodh; Semalty, P. D.

    2016-05-01

    The modified embedded atom method (MEAM) potential parameters have been employed to calculate the unrelaxed divacancy formation energy, binding energy and surface energies for low index planes in bcc transition metals. The calculated results of divacancy binding energy and vacancy formation energy compare well with experimental and other available calculated results.

  9. Antitubercular Lanostane Triterpenes from Cultures of the Basidiomycete Ganoderma sp. BCC 16642.

    Science.gov (United States)

    Isaka, Masahiko; Chinthanom, Panida; Sappan, Malipan; Danwisetkanjana, Kannawat; Boonpratuang, Thitiya; Choeyklin, Rattaket

    2016-01-22

    Sixteen new lanostane triterpenoids (1-16), together with 26 known compounds (17-42), were isolated from cultures of the basidiomycete Ganoderma sp. BCC 16642. Antitubercular activities of these Ganoderma lanostanoids against Mycobacterium tuberculosis H37Ra were evaluated, and structure-activity relationships are proposed.

  10. Crystallization pathways of liquid-bcc transition for a model iron by fast quenching.

    Science.gov (United States)

    Pan, Shao-Peng; Feng, Shi-Dong; Qiao, Jun-Wei; Wang, Wei-Min; Qin, Jing-Yu

    2015-11-19

    We report simulations on the local structural evolution in the liquid-bcc transition of a model iron. Fourteen main Voronoi polyhedra are chosen as the representatives of short-range orders (SROs) and their transformations during crystallization are also investigated. Thus, the crystallization pathways for the main SROs are drawn. Our results also show that the transformations between two SROs in the crystallization pathways can be classified into two categories, first the enlargement of coordination number, second the transformation of local symmetry from five-fold to four-fold. The former reduces the potential energy while the latter increases it. It is found that the potential energy cannot decease monotonously whatever crystallization pathway is chosen to transform the icosahedral SRO to bcc SRO. Therefore, the latter transformation might provide the energy barrier of crystallization. We propose two transformation styles among SROs. All the transformations in the crystallization pathways can be achieved according to the styles. Moreover, the two transformation styles indicates that the bcc structure is more similar to liquid than other crystals. That might be the reason why the first phase nucleated during a rapid cooling process should be bcc crystal.

  11. 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

    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...

  12. Hirsutane Sesquiterpenes from Cultures of the Basidiomycete Marasmiellus sp. BCC 22389.

    Science.gov (United States)

    Isaka, Masahiko; Palasarn, Somporn; Sappan, Malipan; Supothina, Sumalee; Boonpratuang, Thitiya

    2016-10-01

    Two new hirsutane sesquiterpenes, marasmiellins A (1) and B (2), were isolated from cultures of the basidiomycete Marasmiellus sp. BCC 22389. The structures were elucidated on the basis of NMR spectroscopic and mass spectrometry data. The absolute configuration of marasmiellin B was determined by application of the modified Mosher's method.

  13. RETORNOS DE ESCALA EM DEA: CRÍTICAS AO BCC E NOVO MODELO

    Directory of Open Access Journals (Sweden)

    Juliana Benício

    2014-09-01

    Full Text Available Tomando como base o clássico modelo DEA CCR utilizado para medir a eficiência de DMUs analisadas (Decision Making Units, o presente artigo tem como objetivo apresentar um modelo capaz de medir retornos de escala variáveis; crescentes, constantes e decrescentes. Muitos estudos já alertam para problemas na formulação do modelo DEA BCC, entre eles: eficiências negativas, eficiências por default, a invalidez do fator de escala para soluções múltiplas e a incapacidade do modelo verificar retornos crescentes de escala. Segundo é desenvolvido neste estudo, o modelo DEA BCC não vislumbra em seus resultados uma análise de escala real conforme defendida pelos autores. A fronteira eficiente exposta pelo modelo BCC sempre apresenta retornos de escala decrescentes, negligenciando retornos crescentes de escala. Para tanto apresenta-se uma interpretação dos reais significados dos resultados do modelo BCC e,posteriormente, o estudo apresenta um algoritmo que solucione tal problema.

  14. Hirsutane Sesquiterpenes from Cultures of the Basidiomycete Marasmiellus sp. BCC 22389

    Directory of Open Access Journals (Sweden)

    Masahiko Isaka

    2016-08-01

    Full Text Available Abstract Two new hirsutane sesquiterpenes, marasmiellins A (1 and B (2, were isolated from cultures of the basidiomycete Marasmiellus sp. BCC 22389. The structures were elucidated on the basis of NMR spectroscopic and mass spectrometry data. The absolute configuration of marasmiellin B was determined by application of the modified Mosher’s method. Graphical Abstract

  15. 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

    2010-11-03

    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.

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

    Science.gov (United States)

    Bian, Kaifu; Wang, Zhongwu; Hanrath, Tobias

    2012-07-04

    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.

  17. 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...

  18. Optical properties of bcc transition metals in the range 0-40 eV

    NARCIS (Netherlands)

    Romaniello, P; de Boeij, PL; Carbone, F; van der Marel, D

    2006-01-01

    We present a systematic analysis of the optical properties of bcc transition metals in the groups VB: V, Nb, and Ta, and VIB: paramagnetic Cr, Mo, and W. For this we use our formulation of time-dependent current-density-functional theory for the linear response of metals. The calculated dielectric a

  19. Optical properties of bcc transition metals in the range 0–40 eV

    NARCIS (Netherlands)

    Romaniello, P.; Boeij, P.L. de; Carbone, F.; Marel, D. van der

    2006-01-01

    We present a systematic analysis of the optical properties of bcc transition metals in the groups VB: V, Nb, and Ta, and VIB: paramagnetic Cr, Mo, and W. For this we use our formulation of time-dependent current-density-functional theory for the linear response of metals. The calculated dielectric a

  20. EXAFS study of ion beam mixed Fe/Al multilayers

    CERN Document Server

    Arcon, I; Zalar, A; Kodre, A; Jagielski, J

    2003-01-01

    Composition and structure of Fe/Al multilayer coatings after ion beam mixing at different temperatures are studied. Samples were prepared by consecutive sputter deposition of Fe and Al on well-polished silicon substrate. The samples were ion beam mixed with 330 keV Ar ions at the dose of 3x10 sup 1 sup 5 ions/cm sup 2 in the temperature range between room temperature and 400 deg. C. AES depth profiles showed that mixing between Fe and Al layers started at 100 deg. C and was complete at 400 deg. C. Fe K-edge EXAFS, however, reveals that Fe bcc metallic phase is still present at all temperatures. The amount of an additional Fe-Al phase is about 20% up to 300 deg. C, increasing to 50% at 400 deg. C.

  1. 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.

  2. 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.

  3. 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.

  4. Magnetostatic Interaction in Fe-Co Nanowires

    Directory of Open Access Journals (Sweden)

    Laura Elbaile

    2012-01-01

    Full Text Available Arrays of Fe-Co alloy nanowires with diameter around 35 nm and several micrometers in length have been synthesized by codepositing Fe and Co into porous anodic alumina. The morphology, structure, and magnetic properties of the nanowires (hysteresis loops and remanence curves were characterized by SEM, TEM, X-ray diffraction (XRD, and VSM, respectively. The XRD patterns indicate that the Fe-Co nanowires present a body-centered cubic (bcc structure and a preferred (110 orientation perpendicular to the template surface. From the hysteresis loops obtained with the magnetic field applied in the axis direction of the nanowires, we can observe that the coercive field slightly decreases when the nanowire length increases. This magnetic behaviour is analyzed considering the shape anisotropy and the dipolar interactions among nanowires.

  5. 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.

  6. Characteristics of the Asian-Pacific oscillation in boreal summer simulated by BCC_CSM with different horizontal resolutions

    Science.gov (United States)

    Zhang, Yazhou; Liao, Zhijie; Zhang, Yaocun; Nie, Feng

    2016-12-01

    The summer Asian-Pacific Oscillation (APO) is a major teleconnection pattern that reflects the zonal thermal contrast between East Asia and the North Pacific in the upper troposphere. The performance of Beijing Climate Center Climate System Models (BCC_CSMs) with different horizontal resolutions, i.e., BCC_CSM1.1 and BCC_CSM1.1(m), in reproducing APO interannual variability, APO-related precipitation anomalies, and associated atmospheric circulation anomalies, is evaluated. The results show that BCC_CSM1.1(m) can successfully capture the interannual variability of the summer APO index. It is also more capable in reproducing the APO's spatial pattern, compared to BCC_CSM1.1, due to its higher horizontal resolution. Associated with a positive APO index, the northward-shifted and intensified South Asian high, strengthened extratropical westerly jet, and tropical easterly jet in the upper troposphere, as well as the southwesterly monsoonal flow over North Africa and the Indian Ocean in the lower troposphere, are realistically represented by BCC_CSM1.1(m), leading to an improvement in reproducing the increased precipitation over tropical North Africa, South Asia, and East Asia, as well as the decreased precipitation over subtropical North Africa, Japan, and North America. In contrast, these features are less consistent with observations when simulated by BCC_CSM1.1. Regression analysis further indicates that surface temperature anomalies over the North Pacific and the southern and western flanks of the Tibetan Plateau are reasonably reproduced by BCC_CSM1.1(m), which contributes to the substantial improvement in the simulation of the characteristics of summer APO compared to that of BCC_CSM1.1.

  7. Atomic structure and thermal stability of Pt-Fe bimetallic nanoparticles: from alloy to core/shell architectures.

    Science.gov (United States)

    Huang, Rao; Wen, Yu-Hua; Shao, Gui-Fang; Sun, Shi-Gang

    2016-06-22

    Bimetallic nanoparticles comprising noble metal and non-noble metal have attracted intense interest over the past few decades due to their low cost and significantly enhanced catalytic performances. In this article, we have explored the atomic structure and thermal stability of Pt-Fe alloy and core-shell nanoparticles by molecular dynamics simulations. In Fe-core/Pt-shell nanoparticles, Fe with three different structures, i.e., body-centered cubic (bcc), face-centered cubic (fcc), and amorphous phases, has been considered. Our results show that Pt-Fe alloy is the most stable configuration among the four types of bimetallic nanoparticles. It has been discovered that the amorphous Fe cannot stably exist in the core and preferentially transforms into the fcc phase. The phase transition from bcc to hexagonal close packed (hcp) has also been observed in bcc-Fe-core/Pt-shell nanoparticles. In contrast, Fe with the fcc structure is the most preferred as the core component. These findings are helpful for understanding the structure-property relationships of Pt-Fe bimetallic nanoparticles, and are also of significance to the synthesis and application of noble metal based nanoparticle catalysts.

  8. Effectiveness of FeEDDHA, FeEDDHMA, and FeHBED in Preventing Iron-Deficiency Chlorosis in Soybean

    NARCIS (Netherlands)

    Bin, Levi M.; Weng, Liping; Bugter, Marcel H.J.

    2016-01-01

    The performance of FeHBED in preventing Fe deficiency chlorosis in soybean (Glycine max (L.) Merr.) in comparison to FeEDDHA and FeEDDHMA was studied, as well as the importance of the ortho-ortho and ortho-para/rest isomers in defining the performance. To this end, chlorophyll production (SPAD),

  9. 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.

  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. Influence of the C14 Ti{sub 35.4}V{sub 32.3}Fe{sub 32.3} Laves phase on the hydrogenation properties of the body-centered cubic compound Ti{sub 24.5}V{sub 59.3}Fe{sub 16.2}

    Energy Technology Data Exchange (ETDEWEB)

    Gueguen, A.; Joubert, J.-M. [Institut de Chimie et des Materiaux de Paris Est (ICMPE), Chimie Metallurgique des Terres Rares, CNRS, UMR 7182, Thiais (France); Latroche, M., E-mail: michel.latroche@icmpe.cnrs.fr [Institut de Chimie et des Materiaux de Paris Est (ICMPE), Chimie Metallurgique des Terres Rares, CNRS, UMR 7182, Thiais (France)

    2011-02-10

    Research highlights: > Preparation and structural characterizations of multiphase materials made of a bcc matrix with nominal composition Ti{sub 24.5}V{sub 59.3}Fe{sub 16.2} and C14 Laves phase inclusions. > Study of the influence of the presence of C14 Laves phase on the hydrogen sorption properties of the bcc alloy Ti{sub 24.5}V{sub 59.3}Fe{sub 16.2}. > Influence of the annealing process on the structure and the hydrogenation properties of the bcc Ti{sub 24.5}V{sub 59.3}Fe{sub 16.2} phase. - Abstract: Bcc Ti{sub 24.5}V{sub 59.3}Fe{sub 16.2} alloys containing 10 and 30% of C14 Laves phase inclusions were prepared by induction melting followed by annealing at 1000 {sup o}C. X-ray powder diffraction and BSE microscopy confirmed the presence of the C14 Laves phase (average composition Ti{sub 35.4}V{sub 32.3}Fe{sub 32.3}) embedded in the bcc matrix. The two end members of the series, the C14 Laves phase and the bcc Ti{sub 24.5}V{sub 59.3}Fe{sub 16.2} alloy, have very different hydrogenation behaviors. The C14 Laves phase does not absorb as much hydrogen as does the bcc phase. No equilibrium plateau and little hysteresis between absorption and desorption were observed at 25 deg. C for the C14 Laves on the PCI curves whereas those of the bcc sample present one equilibrium plateau and significant hysteresis between absorption and desorption. As a result, the absorption capacity and the length of the equilibrium plateau of the multiphase alloys decrease with the C14 Laves phase content. The hydrogenation properties of an as-cast bcc Ti{sub 24.5}V{sub 59.3}Fe{sub 16.2} sample were also investigated: the kinetics of the first hydrogenation is found to be slower and the plateau pressures higher for the as-cast alloy than for the annealed sample.

  12. Third order elastic constants of bcc Cu-Al-Ni

    OpenAIRE

    Gonzàlez Comas, Alfons; Mañosa, Lluís

    1996-01-01

    We have measured the changes in the ultrasonic wave velocity, induced by the application of uniaxial stresses in a Cu-Al-Ni single crystal. From these measurements, the complete set of third-order elastic constants has been obtained. The comparison of results for Cu-Al-Ni with available data for other Cu-based alloys has shown that all these alloys exhibit similar anharmonic behavior. By using the measured elastic constants in a Landau expansion for elastic phase transitions, we have been abl...

  13. Mössbauer effect studies of disordered Fe-Ru alloys

    Science.gov (United States)

    Pöttker, W. E.; Paduani, C.; Ardisson, J. D.; Ioshida, M. I.

    2004-09-01

    The bcc and hcp phases of disordered Fe100-xRux alloys are investigated with several experimental techniques to study the composition dependence of the magnetic properties in these structures. With an appropriate annealing the prepared samples are single phase. The iron rich alloys are ferromagnetic at room temperature with the bcc structure. However, an antiferromagnetic coupling is introduced with the addition of ruthenium. Above 30 at% Ru a paramagnetic behavior is observed at 300 K and 77 K, where the alloys have the hcp structure. In the ferromagnetic phase the Curie temperature decreases steadly with the increase of the ruthenium concentration. In the paramagnetic hcp phase the mean volume per atom is al-most triplicated as compared to the bcc phase, which brings out the breakdown of the magnetization and the collapse of the hyperfine field at the iron sites simultaneously with the crystallographic phase transition.

  14. Effects of in-plane magnetization orientation on magnetic and electronic properties in a Bcc Co (001)/rock salt MgO (001)/Bcc Co (001) magnetic tunnel junction system: ab initio calculations.

    Science.gov (United States)

    Yoo, Dong Su; Chae, Kisung; Chung, Yong-Chae

    2012-04-01

    Ab initio calculations were performed on a fully epitaxial bcc Co (001)/rock salt MgO (001)/bcc Co (001) magnetic tunnel junction system for two cases where the magnetization is parallel to bcc Co [100] and to bcc Co [110]. Structural optimization reveals that the two cases are equivalent systems and that the Co electrodes contract in the z-direction whereas the MgO insulating barrier expands. The magnetic moments of each monolayer vary slightly in each case; furthermore, only the magnetic moment at the surface of the Co atom shows any enhancement (12%). The layer decomposed density of states profiles reveals that the bonding character of the junction interface is derived mainly from the 2p-3d hybridization of the MgO and Co interfacial atoms.

  15. Deformation of Forsterite Polycrystals at Mantle Pressure. Comparison with Fe-bearing Olivine and the Effect of Iron on its Plasticity

    Energy Technology Data Exchange (ETDEWEB)

    Bollinger, Caroline [CNRS Lille University of Science and Technology (France); Merkel, Sebastien [CNRS Lille University of Science and Technology (France); Cordier, Patrick [CNRS Lille University of Science and Technology (France); Raterron, Paul [CNRS Lille University of Science and Technology (France)

    2014-12-23

    Rheology of polycrystalline forsterite was investigated in the Deformation-DIA (D-DIA) using insitu X-ray diffraction at pressure between 3.1 and 8.1 GPa, temperature in the 1373–1673 K range, and at steady-state strain rate ranging from 0.5 × 10-5 to 5.5 × 10-5 s-1. Microscopic observations of the run products show characteristic microstructures of the so-called “dislocation creep regime” in wet conditions. Based on the present data at 1473 K, the pressure effect on forsterite plasticity is quantified using an activation volume V*F0 = 12.1±3.0 cm3 mol-1. Moreover, a comparison between the strain rates of San Carlos olivine and forsterite specimens deformed together indicates that, at the experimental conditions, they compare with each other within less than half an order of magnitude. Our comparison also allows for the determination of the stress exponent of forsterite of nFo = 2.3 ± 0.6. Our results, combined with data from the literature, indicate a clear trend of increasing stress exponent with Fe content in olivine.

  16. 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.

  17. Thermal stability of the in-plane magnetic anisotropy and the coercivity of nanocrystalline CoFeNi films

    NARCIS (Netherlands)

    van Voorthuysen, EHD; ten Broek, FT; Chechenin, NG; Boerma, DO

    2003-01-01

    By choosing the right production parameters, in-plane, uniaxial anisotropy up to about 15 Oe (1250 J/m(3)) could be induced in electrodeposited layers of Co59Fe26Ni15. This compound consists of a mixture of FCC and BCC phases. The layers were magnetically soft and nanocrystalline with grain sizes of

  18. 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.

  19. Analytic bond-order potentials for the bcc refractory metals Nb, Ta, Mo and W.

    Science.gov (United States)

    Čák, M; Hammerschmidt, T; Rogal, J; Vitek, V; Drautz, R

    2014-05-14

    Bond-order potentials (BOPs) are based on the tight-binding approximation for determining the energy of a system of interacting atoms. The bond energy and forces are computed analytically within the formalism of the analytic BOPs. Here we present parametrizations of the analytic BOPs for the bcc refractory metals Nb, Ta, Mo and W. The parametrizations are optimized for the equilibrium bcc structure and tested for atomic environments far from equilibrium that had not been included in the fitting procedure. These tests include structural energy differences for competing crystal structures; tetragonal, trigonal, hexagonal and orthorhombic deformation paths; formation energies of point defects as well as phonon dispersion relations. Our tests show good agreement with available experimental and theoretical data. In practice, we obtain the energetic ordering of vacancy, [1 1 1], [1 1 0], and [1 0 0] self-interstitial atom in agreement with density functional theory calculations.

  20. Anisotropic strain enhanced hydrogen solubility in bcc metals: the independence on the sign of strain.

    Science.gov (United States)

    Zhou, Hong-Bo; Jin, Shuo; Zhang, Ying; Lu, Guang-Hong; Liu, Feng

    2012-09-28

    When an impurity is doped in a solid, it inevitably induces a local stress, tending to expand or contract the lattice. Consequently, strain can be applied to change the solubility of impurity in a solid. Generally, the solubility responds to strain "monotonically," increasing (decreasing) with the tensile (compressive) strain if the impurity induces a compressive stress or vice versa. Using first-principles calculations, however, we discovered that the H solubility can be enhanced by anisotropic strain in some bcc metals, almost independent of the sign of strain. This anomalous behavior is found to be caused by a continuous change of H location induced by anisotropic strain. Our finding suggests a cascading effect of H bubble formation in bcc metals: the H solution leads to H bubble formation that induces anisotropic strain that in turn enhances H solubility to further facilitate bubble growth.

  1. Atomistic simulation of fcc-bcc phase transition in single crystal A1 under uniform compression

    Institute of Scientific and Technical Information of China (English)

    Li Li; Shao Jian-Li; Li Yan-Fang; Duan Su-Qing; [ Liang Jiu-Qing

    2012-01-01

    By molecular dynamics simulations employing an embedded atom model potential,we investigate the fcc-to-bcc phase transition in single crystal Al,caused by uniform compression.Results show that the fec structure is unstable when the pressure is over 250 GPa,in reasonable agreement with the calculated value through the density functional theory.The morphology evolution of the structural transition and the corresponding transition mechanism are analysed in detail.The bec (011) planes are transited from the fcc (11(1)) plane and the (1(1)1) plane.We suggest that the transition mechanism consists mainly of compression,shear,slid and rotation of the lattice.In addition,our radial distribution function analysis explicitly indicates the phase transition of A1 from fcc phase to bcc structure.

  2. 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.

  3. Aromadendrane and cyclofarnesane sesquiterpenoids from cultures of the basidiomycete Inonotus sp. BCC 23706.

    Science.gov (United States)

    Isaka, Masahiko; Yangchum, Arunrat; Supothina, Sumalee; Boonpratuang, Thitiya; Choeyklin, Rattaket; Kongsaeree, Palangpon; Prabpai, Samran

    2015-10-01

    Twelve aromadendrane sesquiterpenoids, inonotins A-L, and a previously unknown cyclofarnesane, i.e., inonofarnesane, together with two known compounds, were isolated from cultures of the wood-rotting basidiomycete Inonotus sp. BCC 23706. Inonotin I is identical to a previously reported compound with an incorrect structure. Structures of the compounds were elucidated by spectroscopic analysis and X-ray crystallography. The absolute configurations of inonotin D and inonofarnesane were determined by application of the modified Mosher's method.

  4. Alliacane sesquiterpenoids from submerged cultures of the basidiomycete Inonotus sp. BCC 22670.

    Science.gov (United States)

    Isaka, Masahiko; Sappan, Malipan; Supothina, Sumalee; Srichomthong, Kitlada; Komwijit, Somjit; Boonpratuang, Thitiya

    2017-02-04

    Nine alliacane sesquiterpenoids, inonoalliacanes A-I, were isolated from culture broth of the basidiomycete Inonotus sp. BCC 22670. The structures were elucidated on the basis of NMR spectroscopic and mass spectrometry data. The absolute configuration of inonoalliacane F was determined by application of the modified Mosher's method. Inonoalliacane A, the most abundant sesquiterpene constituent, exhibited moderate antibacterial activity against Bacillus cereus, whereas inonoalliacane B showed antiviral activity against herpes simplex virus type 1.

  5. 18-Electron Resonance Structures in the BCC Transition Metals and Their CsCl-type Derivatives.

    Science.gov (United States)

    Vinokur, Anastasiya I; Fredrickson, Daniel C

    2017-02-20

    Bonding in elemental metals and simple alloys has long been thought of as involving intense delocalization, with little connection to the localized bonds of covalent systems. In this Article, we show that the bonding in body-centered cubic (bcc) structures of the group 6 transition metals can in fact be represented, via the concepts of the 18-n rule and isolobal bonding, in terms of two balanced resonance structures. We begin with a reversed approximation Molecular Orbital (raMO) analysis of elemental Mo in its bcc structure. The raMO analysis indicates that, despite the low electron count (six valence electrons per Mo atom), nine electron pairs can be associated with any given Mo atom, corresponding to a filled 18-electron configuration. Six of these electron pairs take part in isolobal bonds along the second-nearest neighbor contacts, with the remaining three (based on the t2g d orbitals) interacting almost exclusively with first-nearest neighbors. In this way, each primitive cubic network defined by the second-nearest neighbor contacts comprises an 18-n electron system with n = 6, which essentially describes the full electronic structure of the phase. Of course, either of the two interpenetrating primitive cubic frameworks of the bcc structure can act as a basis for this discussion, leading us to write two resonance structures with equal weights for bcc-Mo. The electronic structures of CsCl-type variants with the same electron count can then be interpreted in terms of changing the relative weights of these two resonance structures, as is qualitatively confirmed with raMO analysis. This combination of raMO analysis with the resonance concept offers an avenue to extend the 18-n rule into other transition metal-rich structures.

  6. 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.

  7. Similarity and Difference of Phase Transition FCC – BCC in Calcium and Strontium

    Directory of Open Access Journals (Sweden)

    V.V. Pozhivatenko

    2016-11-01

    Full Text Available Features of polymorphism in calcium and strontium from the point of view of similarity of physical processes which occur at change of pressure and temperatures are researched. The known experimental facts are added calculated (first principal and fit by results which illustrate both similarity, and difference of structural phase transitions FCC – BCC in calcium and strontium. The increase in similarity of the effects connected with polymorphism is shown, at increase both pressure, and temperatures.

  8. 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.

  9. Ferromagnetism of Fe{sub 86}Mn{sub 14-y}Cu{sub y} alloys

    Energy Technology Data Exchange (ETDEWEB)

    Franca, F. [DF-UDESC, Joinville, CEP 89223-100, SC (Brazil); Paduani, C. [DF-UFSC, Florianopolis, CEP 88040-900, SC (Brazil)]. E-mail: paduani@fisica.ufsc.br; Krause, J.C. [DCET-URI, Santo Angelo, CEP 98802-470, RS (Brazil); Ardisson, J.D. [CDTN, Belo Horizonte, CEP 30123-970, MG (Brazil); Yoshida, M.I. [DQ-ICEX-UFMG, Belo Horizonte, CEP 31270-901, MG (Brazil); Schaf, J. [IF-UFRGS, Porto Alegre, CEP 91501-970, RS (Brazil)

    2007-01-01

    The magnetic properties of disordered Fe{sub 86}Mn{sub 14-y}Cu{sub y} alloys were investigated with several experimental techniques. The results of X-ray diffraction showed that these alloys are single phase with the A2 (BCC) structure. These are ferromagnetic alloys at room temperature, and the Curie temperature decreases with the increase of the Cu content. An abrupt loss of magnetization was observed below T{sub C} at a temperature which increases with the reduction of the Mn content in the alloys. The addition of manganese enhances the solubility of copper in iron matrix and retains the BCC structure in iron-rich alloys. The behavior of the magnetization with temperature and its composition dependence indicate that an antiferromagnetic coupling is expected between the Fe and Mn atoms. The magnetic moments of both Fe and Mn atoms are expected to vary strongly with composition in these alloys.

  10. A low-surface energy carbon allotrope: the case for bcc-C6.

    Science.gov (United States)

    Yin, Wen-Jin; Chen, Yuan-Ping; Xie, Yue-E; Liu, Li-Min; Zhang, S B

    2015-06-07

    Graphite may be viewed as a low-surface-energy carbon allotrope with little layer-layer interaction. Other low-surface-energy allotropes but with much stronger layer-layer interaction may also exist. Here, we report a first-principles prediction for one of the known carbon allotropes, bcc-C6 (a body centered carbon allotrope with six atoms per primitive unit), that should have exceptionally low-surface energy and little size dependence down to only a couple layer thickness. This unique property may explain the existence of the relatively-high-energy bcc-C6 during growth. The electronic properties of the bcc-C6 thin layers can also be intriguing: the (111), (110), and (001) thin layers have direct band gap, indirect band gap, and metallic character, respectively. The refrained chemical reactivity of the thin layers does not disappear after cleaving, as lithium-doped (Li-doped) 3-layers (111) has a noticeably increased binding energy of H2 molecules with a maximum storage capacity of 10.8 wt%.

  11. 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.

  12. 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.

  13. 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.

  14. PREPARATION OF NANO-CRYSTALLINE Fe-Cu THIN FILMS AND THEIR MAGNETIC PROPERTIES

    Institute of Scientific and Technical Information of China (English)

    X.F.Bi; S.K.Gong; H.B.Xu; K.I.Arai

    2002-01-01

    Fe-Cu thin films of 0.2μm in thickness with different Cu contents were prepared byusing r.f. magnetron sputtering onto glass substrate. The effect of sputtering param-eters, including Ar gas pressure and input rf power, on the structure and magneticproperties was investigated. It was found that when the power is lower than 70W,the structure of the films remained single bcc-Fe phase with Cu solubility of up to50at.%. TEM observations for the bcc-Fe phase showed that the grain size was inthe nanometer range of less than 20nm. The coercivity of Fe-Cu films was largelyaffected by not only Ar gas pressure but also rf power, and reached about 2.5Oe in thepressure of 0.67-6.67Pa and in the power of less than 100W. In addition, saturationmagnetization, with Cu content less than 60at.%, was about proportional to the con-tent of bcc-Fe. When Cu content was at 60at.%, however, saturation magnetizationwas much smaller than its calculation value.

  15. Ni-Fe-Mo三元系1373K等温截面的研究%Determination of Isothermal Sections of the Ni-Fe-Mo Ternary System at 1373 K

    Institute of Scientific and Technical Information of China (English)

    冯艳; 王日初; 文丹华; 李庆勇; 魏圣明

    2006-01-01

    采用三元扩散偶技术测定了Ni-Fe-Mo三元系1373 K的等温截面,借助电子探针微区成分分析方法分析了Ni-Fe-Mo三元扩散偶的相区成分,并对其相关系进行了研究.测得Ni-Fe-Mo三元扩散偶在1373 K下存在2个二元中间化合物:μ和NiMo.该三元系在1373 K存在3个三相区:μ+bcc(Mo)+NiMo;μ+NiMo+fcc;bcc(Fe)+μ+fcc;在此温度的扩散偶中未发现三元中间化合物.

  16. 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.

  17. Magnetization of ultrathin [Fe1-cNic]n alloy nanojunctions between Fe or Co leads using an Ising EFT-MFT model

    Science.gov (United States)

    Moujaes, Elie A.; Aguiar, L. V.; Ghantous, M. Abou

    2017-02-01

    The Fe and Ni sublattice magnetizations of ultrathin iron-nickel alloy nanonjunctions [Fe1-cNic] between Fe and Co leads are inspected. For c ≤ 0.4 , the alloy has a bcc structure and becomes fcc otherwise. A combined EFT and MFT treatment is used to obtain the sublattice magnetizations of Fe and Ni in the individual layers as a function of temperature and concentration. This is achieved by calculating single site spin correlations within EFT and making use of reliable experimental data such as lattice parameters a, stiffness spin constants D, and Curie temperatures Tc leading to reasonable values of the exchange parameters J. According to our model, the alloys forming the bcc nanojunctions we examine (c = 0.0841 , 0.204 , 0.268) are ferrimagnetic with the absence of a compensation temperature while those for the fcc structures (c = 0.5 , 0.81) are ferromagnetic. These EFT results feed the MFT calculations for the nanojunction from the interface inwards. The effect of adding several alloy layers to both bcc and fcc types is also considered. The sublattice magnetizations are necessary elements for certain spin dynamic computations, such as ballistic magnon transport across embedded nanojunctions in magnonics.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. Comparison of a stoichiometric analysis of Fe3-delta O4 layers by magneto-optical Kerr spectroscopy with Mossbauer results

    NARCIS (Netherlands)

    Fontijn, WFJ; vanderHeijden, PAA; Voogt, FC; Hibma, T; vanderZaag, PJ

    1997-01-01

    The stoichiometry of a series of 300 Angstrom thick Fe3-deltaO4 layers grown by means of molecular beam epitaxy on MgO(100) has been investigated both by magneto-optical Ken spectroscopy and by Mossbauer spectroscopy, The layers consisted of a 200 Angstrom thick Fe3-deltaO4 layer grown with the Fe-5

  3. Resonant X-ray scattering study on the filled skutterudite PrFe{sub 4}P{sub 12}

    Energy Technology Data Exchange (ETDEWEB)

    Ishii, K.; Inami, T.; Murakami, Y.; Hao, L.; Iwasa, K.; Kohgi, M.; Aoki, Y.; Sugawara, H.; Sato, H.; Imada, S.; Nakao, H.; Sawa, H.; Wakabayashi, Y

    2003-05-01

    Resonant X-ray scattering study was carried out to investigate an anomalous ordered state (T{sub A}=6.5 K) in the filled skutterudite PrFe{sub 4}P{sub 12}. At the Pr-L{sub III} absorption edge, we observed resonant features in h+k+l=odd reflections, which are forbidden in the BCC structure above T{sub A}. Because these reflections contain the difference of anomalous scattering factor between two Pr atoms in the BCC unit cell, and the ordered state is attributed to the ordering of two different electronic states of Pr.

  4. 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.

  5. 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.

  6. International comparison of the properties of NdFeB permanent magnets measured using an electromagnet and a pulsed field magnetometer

    Science.gov (United States)

    Hall, Michael

    2013-08-01

    An IEC TC 68 comparison on the measurement of the magnetic properties of permanent magnets was completed in 2011. Measurements were performed on 6 NdFeB magnets with intrinsic coercivities ranging from 1000 to 2600 kA/m by 8 institutes based in China, Japan, Italy, Belgium, Germany and the UK. Many versions of a Pulsed Field Magnetometer (PFM) that can determine the full BH curve in as little as 100 ms have been developed during the last 2 decades. By comparing measurements made using an internationally accepted electromagnet method and pulsed methods, the influence of the dynamic effects of the latter could be investigated and established. For the quantities remanence, B r , magnetic flux density coercivity, H cB and energy product, BH max the measurements agree within the combined uncertainties. For the intrinsic coercivity, H cJ , the dependence of the measurement of this quantity on the speed at which the magnetic field is reversed was found to be significant with the largest changes in value occurring as a DC measurement condition is approached.

  7. Synthesis of mono-dispersed Fe-Co nanoparticles with precise composition control

    Science.gov (United States)

    Wang, Yufeng; Zheng, Yi; Hu, Shuchun

    2017-01-01

    Monodispersed Fe-Co nanoparticles are synthesized by reducing FeCl2 and CoCl2 in diphenyl ether, with n-butyllithium as reducing agent and oleic acid as surfactant. The body centered cubic (BCC) crystal structure of Fe-Co nanoparticles is confirmed by both XRD patterns and TEM diffraction patterns. The average nanoparticle size is 10 nm at the reported experimental condition. The magnetization of the Fe-Co increases with increased cobalt atomic percentage. XPS technique is used to investigate the surface chemical states of Fe-Co nanoparticles. Finally, the composition of Fe-Co nanoparticles is investigated through EDX, confirming the molar ratio of Fe/Co in nanoparticles could be accurately controlled by changing the composition of the precursors.

  8. Comparison of superconducting properties between FeSe0.5Te0.5/CeO2/SrTiO3 and FeSe0.5Te0.5/SrTiO3 thin films

    Science.gov (United States)

    Chen, S. H.; Han, Y. Y.; Liu, J. Z.; Wang, T.; Tian, M. L.; Wen, H. H.; Xing, Z. W.

    2016-09-01

    The electrical resistance behaviors under angle-dependent magnetic fields up to 16 T are investigated in superconducting FeSe0.5Te0.5 (FST) thin films grown on SrTiO3 (STO) substrates without or with a CeO2 buffer layer. It is found that the FST/CeO2/STO films have an enhanced superconducting transition temperature Tc and slightly increased superconducting anisotropy in comparison with the FST/STO films. The enhancement of Tc in the presence of the CeO2 buffer is closely related to the changes in both the out-of-plane lattice constant and Se-Fe-Se (Te-Fe-Te) bond angle.

  9. TEMPERATURE DEPENDENCES OF ATOM STATES AND PHYSICAL PROPERTIES OF fcc-, METASTABLE hcp- AND bcc- Cu%fcc-,亚稳hcp-和bcc-Cu的原子状态及物理性质随温度的变化关系

    Institute of Scientific and Technical Information of China (English)

    陶辉锦; 谢佑卿; 彭红建; 余方新; 刘锐锋; 李晓波

    2006-01-01

    结合纯金属单原子(OA)理论和Debye-Grüneisen模型,采用CALPHAD方法确定的晶格稳定参数,研究了SGTE纯单质数据库中fcc-,hcp-和bcc-Cu的原子状态及物理性质(原子势能、原子动能、原子体积、体弹性模量和热膨胀系数等)随温度的变化关系.结果表明:电子结构计算结果与第一原理方法非常接近.3种晶体结构的电子结构差别不大,单键半径非常接近.原子体积顺序为:Va(bcc)>Va(hcp)>Va(fcc);共价电子浓度顺序为:nc(fcc)>nc(hcp)>nc(bcc);原子势能大小顺序为:εp(fcc)<εp(hcp)<εp(bcc);晶格稳定性顺序为:△G(fcc)>△G(hcp)>△G(bcc).原子动能随温度的增加幅度约为势能的3-4倍.

  10. 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.

  11. EXAFS study on solute precipitation in FeCu alloy induced by energetic electron bombardments and thermal aging

    Science.gov (United States)

    Fujimura, Y.; Yoshizaki, H.; Nakagawa, Shou; Okamoto, Y.; Ishikawa, N.; Saitoh, Y.; Hori, F.; Iwase, A.

    2015-07-01

    The extended X-ray absorption fine structure (EXAFS) measurement is a useful tool for the observation of local atomic arrangements around selected atoms. We performed EXAFS measurements for the electron-irradiated and the thermally-aged Fe-0.6 wt.% Cu alloy and compared the experimental result with that of the simulation by the FEFF simulation code in order to investigate the local atomic structure around Cu atoms. Cu precipitates which were produced by the thermal aging at 773 K transformed from the bcc structure to the fcc structure as the precipitates grow large enough. However, for electron-irradiated specimens, although the hardness greatly increased, the transformation of Cu precipitates from the bcc to the fcc structure was not clearly confirmed. This result indicates that small sized Cu precipitates which had the bcc structure were produced by the electron irradiation and they could hardly coarsen during the irradiation.

  12. Nucleation of the BCC phase from disorder in a diblock copolymer melt: Testing approximate theories through simulation

    Science.gov (United States)

    Spencer, Russell K. W.; Curry, Paul F.; Wickham, Robert A.

    2016-10-01

    We examine nucleation of the stable body-centred-cubic (BCC) phase from the metastable uniform disordered phase in an asymmetric diblock copolymer melt. Our comprehensive, large-scale simulations of the time-dependent, mean-field Landau-Brazovskii model find that spherical droplets of the BCC phase nucleate directly from disorder. Near the order-disorder transition, the critical nucleus is large and has a classical profile, attaining the bulk BCC phase in an interior that is separated from disorder by a sharp interface. At greater undercooling, the amplitude of BCC order in the interior decreases and the nucleus interface broadens, leading to a diffuse critical nucleus. This diffuse nucleus becomes large as the simulation approaches the disordered phase spinodal. We show that our simulation follows the same nucleation pathway that Cahn and Hilliard found for an incompressible two-component fluid, across the entire metastable region. In contrast, a classical nucleation theory calculation based on the free energy of a planar interface between coexisting BCC and disordered phases agrees with simulation only in the limit of very small undercooling; we can expand this region of validity somewhat by accounting for the curvature of the droplet interface. A nucleation pathway involving a classical droplet persists, however, to deep undercooling in our simulation, but this pathway is energetically unfavourable. As a droplet grows in the simulation, its interface moves with a constant speed, and this speed is approximately proportional to the undercooling.

  13. Isolation and Characterization of a Hybrid Respiratory Supercomplex Consisting of Mycobacterium tuberculosis Cytochrome bcc and Mycobacterium smegmatis Cytochrome aa3.

    Science.gov (United States)

    Kim, Mi-Sun; Jang, Jichan; Ab Rahman, Nurlilah Binte; Pethe, Kevin; Berry, Edward A; Huang, Li-Shar

    2015-06-05

    Recently, energy production pathways have been shown to be viable antitubercular drug targets to combat multidrug-resistant tuberculosis and eliminate pathogen in the dormant state. One family of drugs currently under development, the imidazo[1,2-a]pyridine derivatives, is believed to target the pathogen's homolog of the mitochondrial bc1 complex. This complex, denoted cytochrome bcc, is highly divergent from mitochondrial Complex III both in subunit structure and inhibitor sensitivity, making it a good target for drug development. There is no soluble cytochrome c in mycobacteria to transport electrons from the bcc complex to cytochrome oxidase. Instead, the bcc complex exists in a "supercomplex" with a cytochrome aa3-type cytochrome oxidase, presumably allowing direct electron transfer. We describe here purification and initial characterization of the mycobacterial cytochrome bcc-aa3 supercomplex using a strain of M. smegmatis that has been engineered to express the M. tuberculosis cytochrome bcc. The resulting hybrid supercomplex is stable during extraction and purification in the presence of dodecyl maltoside detergent. It is hoped that this purification procedure will potentiate functional studies of the complex as well as crystallographic studies of drug binding and provide structural insight into a third class of the bc complex superfamily.

  14. 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.

  15. A numerical study of crack initiation in a bcc iron system based on dynamic bifurcation theory

    Energy Technology Data Exchange (ETDEWEB)

    Li, Xiantao, E-mail: xli@math.psu.edu [Pennsylvania State University, University Park, Pennsylvania 16802 (United States)

    2014-10-28

    Crack initiation under dynamic loading conditions is studied under the framework of dynamic bifurcation theory. An atomistic model for BCC iron is considered to explicitly take into account the detailed molecular interactions. To understand the strain-rate dependence of the crack initiation process, we first obtain the bifurcation diagram from a computational procedure using continuation methods. The stability transition associated with a crack initiation, as well as the connection to the bifurcation diagram, is studied by comparing direct numerical results to the dynamic bifurcation theory [R. Haberman, SIAM J. Appl. Math. 37, 69–106 (1979)].

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

    Science.gov (United States)

    Woollam, J. A.; Alterovitz, S. A.; Haugland, E.; Webb, G. W.

    1980-01-01

    The paper considers critical currents in A-15 structure Nb3Al converted from a cold-worked bcc structure. Nb3Al prepared in the ductile phase by quenching and mechanical working followed by conversion to the A-15 structure could carry currents above 10 to the 9th power A/sq m in fields near 20 T. These critical currents are comparable to those of Nb3Ge and V3Ga which are closest competing materials for use in high fields; further enhancement of the critical current is possible if thermal treatments are optimized.

  17. Ascochlorin derivatives from the leafhopper pathogenic fungus Microcera sp. BCC 17074.

    Science.gov (United States)

    Isaka, Masahiko; Yangchum, Arunrat; Supothina, Sumalee; Laksanacharoen, Pattiyaa; Jennifer Luangsa-Ard, J; Hywel-Jones, Nigel L

    2015-01-01

    Two new ascochlorin derivatives, nectchlorins A (1) and B (2), together with eight known compounds (3-10), were isolated from cultures of the leafhopper pathogen Microcera sp. BCC 17074. The structures were elucidated on the basis of NMR spectroscopic and mass spectrometry data. The absolute configuration of 2 was determined by application of the modified Mosher's method. The absolute configuration of LL-Z 1272α epoxide (9), which is a plausible biosynthetic precursor of ascochlorins, was established by chemical correlations. Cytotoxic activities of these ascochlorin derivatives were evaluated.

  18. Heats of Segregation of BCC Binaries from ab Initio and Quantum Approximate Calculations

    Science.gov (United States)

    Good, Brian S.

    2004-01-01

    We compare dilute-limit heats of segregation for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent LMTO-based parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation, while the ab initio calculations are performed without relaxation. Results are discussed within the context of a segregation model driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

  19. Observations on the deformation-induced beta internal friction peak in bcc metals

    Science.gov (United States)

    Dicarlo, J. A.

    1974-01-01

    During a study of the effects of electron irradiation on the tungsten alpha mechanism, internal friction data were obtained. The data indicate that the mechanism underlying the beta peak does not possess the relaxation parameters generally associated with a simple dislocation process. The significance of the experimental results in the light of beta observations in other metals is discussed. It is suggested that the beta peaks in deformed bcc metals are the anelastic result of the thermally-activated relaxation of deformation-induced imperfections.

  20. Prenylhydroquinone-Derived Secondary Metabolites from Cultures of the Basidiomycete Lentinus similis BCC 52578.

    Science.gov (United States)

    Isaka, Masahiko; Palasarn, Somporn; Sappana, Malipan; Srichomthong, Kitlada; Karunarathna, Samantha C; Hyde, Kevin D

    2015-08-01

    Two new prenylhydroquinone-derived compounds, Ientinospirol (1) and 1-(2,5-dihydroxyphenyl)-4-hydroxy-3-methyl-l-butanone (2), were isolated from cultures of the basidiomycete Lentinus similis BCC 52578, together with the known compounds panepoxydone (3), panepoxydione (4), isopanepoxydone (5), 2,2-dimethyl-6-hydroxy-2H-chromene (6), and (3R,4S)-3,4-dihydroxy-2,2-dimethyl-6-methoxychroman (7). Compounds 3 and 4 exhibited cytotoxicity against all cell-lines tested, while the other compounds were inactive.

  1. 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.

  2. Phonon-magnon interactions in BCC iron: A combined molecular and spin dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Perera, Meewanage Dilina N [ORNL; Landau, David P [University of Georgia, Athens, GA; Nicholson, Don M [ORNL; Stocks, George Malcolm [ORNL; Eisenbach, Markus [ORNL; Yin, Junqi [ORNL; Brown, Greg [ORNL

    2014-01-01

    Combining an atomistic many-body potential with a classical spin Hamiltonian pa- rameterized by first principles calculations, molecular-spin dynamics computer sim- ulations were performed to investigate phonon-magnon interactions in BCC iron. Results obtained for spin-spin and density-density dynamic structure factors show that noticeable softening and damping of magnon modes occur due to the presence of lattice vibrations. Furthermore, as a result of the phonon-magnon coupling, addi- tional longitudinal spin wave excitations are observed, with the same frequencies as the longitudinal phonon modes.

  3. Effects of low-temperature neutron irradiation on the mechanical properties of BCC metals

    Science.gov (United States)

    Kitajima, K.; Abe, H.; Aono, Y.; Kuramoto, E.; Takamura, S.

    1982-08-01

    Tensile properties, together with the effects of point-irradiation annealings on them, were measured on single crystals of pure iron, iron containing 200 at. ppm carbon, and pure molybdenum, which were irradiated at 5 K in reactor JRR-3 and stored at 77 K, at the test temperatures of 4.2-800 K. Their measurements were compared with those irradiated by 2.5 and 28 MeV electrons at 77 K to elucidate the characteristics of neutron irradiation. Interpretations were then presented for the mechanisms of softening and hardening based on the interactions of defects and defect clusters formed in various annealing stages with screw dislocation in bcc metals.

  4. Evaluation of Watson-like Integrals for Hyper bcc Antiferromagnetic Lattice

    CERN Document Server

    Radosevic, S M; Kapor, D V; Pavkov-Hrvojevic, M V; Skrinjar, M G

    2010-01-01

    Watson-like integrals for a d-dimensional bcc antiferromagnetic lattice I_d(\\eta) and J_d(\\eta) and another two similar integrals are evaluated in an exact way in terms of generalized hypergeometric functions. A simple formula connecting Id and Jd+1 is given along with the differential equations for I_d(\\eta) and J_d(\\eta). An application of I_d and J_d in the theory of the Heisenberg antiferromagnet is discussed, together with possible generalizations to non-integer values of d. Corresponding integrals for sc lattices are also briefly reviewed.

  5. Numerical evidence for bcc ordering at the surface of a critical fcc nucleus

    OpenAIRE

    Wolde, P.R. ten; Ruiz-Montero, M. J.; Frenkel, D.

    1995-01-01

    We report a computer-simulation study of the crystal nucleation barrier and the structure of crystal nuclei in a Lennard-Jones system at moderate supercooling. The stable structure of the Lennard-Jones solid is known to be face-centered cubic. We find that the precritical nuclei are predominantly body-centered cubic ordered. But, as the nucleus grows to its critical size, the core becomes fcc ordered. Surprisingly, however, the interface of the critical nucleus retains a high degree of bcc-li...

  6. Comparison of the Kinetic Behaviors of Fe{sub 2}O{sub 3} Spherical Submicron Clusters and Fe{sub 2}O{sub 3} Fine Powder Catalysts for CO Oxidation

    Energy Technology Data Exchange (ETDEWEB)

    Yoo, Seunggyun; Kim, Jinhoon; Lee, Sunghan [Yonsei Univ., Wonju (Korea, Republic of); Kim, Unho; Jung, Jinseung [Gangneung-Wonju National Univ., Gangneung (Korea, Republic of)

    2014-05-15

    α-Fe{sub 2}O{sub 3} spherical particles having an average diameter of ca. 420 nm and α-Fe{sub 2}O{sub 3} fine particles (< 10 μm particle size) were prepared to examine as catalysts for CO oxidation. Kinetic studies on the catalytic reactions were performed in a flow reactor using an on-line gas chromatography system operated at 1 atm. The apparent activation energies and the partial orders with respect to CO and O{sub 2} were determined from the rates of CO disappearance in the reaction stage showing a constant catalytic activity. In the temperature range of 150-275 .deg. C, the apparent activation energies were calculated to be 13.7 kcal/mol on the α-Fe{sub 2}O{sub 3} spherical submicron clusters and 15.0 kcal/mol on the α-Fe{sub 2}O{sub 3} fine powder. The Pco and PO{sub 2} dependencies of rate were investigated at various partial pressures of CO and O{sub 2} at 250 .deg. C. Zero-order kinetics were observed for O{sub 2} on both the catalysts, but the reaction order for CO was observed as first-order on the α-Fe{sub 2}O{sub 3} fine powder and 0.75-order on the α-Fe{sub 2}O{sub 3} spherical submicron clusters. The catalytic processes including the inhibition process by CO{sub 2} on the α-Fe{sub 2}O{sub 3} spherical submicron powder are discussed according to the kinetic results. The catalysts were characterized using XRD (X-ray powder diffraction), FE-SEM (field emission-scanning electron microscopy), HR-TEM (high resolution-transmission electron microscopy), and N{sub 2} sorption measurements.

  7. 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).

  8. 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.

  9. 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?

  10. LatticeLibrary and BccFccRaycaster: Software for processing and viewing 3D data on optimal sampling lattices

    Directory of Open Access Journals (Sweden)

    Elisabeth Schold Linnér

    2016-01-01

    Full Text Available In this paper, we present LatticeLibrary, a C++ library for general processing of 2D and 3D images sampled on arbitrary lattices. The current implementation supports the Cartesian Cubic (CC, Body-Centered Cubic (BCC and Face-Centered Cubic (FCC lattices, and is designed to facilitate addition of other sampling lattices. We also introduce BccFccRaycaster, a plugin for the existing volume renderer Voreen, making it possible to view CC, BCC and FCC data, using different interpolation methods, with the same application. The plugin supports nearest neighbor and trilinear interpolation at interactive frame rates. These tools will enable further studies of the possible advantages of non-Cartesian lattices in a wide range of research areas.

  11. LatticeLibrary and BccFccRaycaster: Software for processing and viewing 3D data on optimal sampling lattices

    Science.gov (United States)

    Linnér, Elisabeth Schold; Morén, Max; Smed, Karl-Oskar; Nysjö, Johan; Strand, Robin

    In this paper, we present LatticeLibrary, a C++ library for general processing of 2D and 3D images sampled on arbitrary lattices. The current implementation supports the Cartesian Cubic (CC), Body-Centered Cubic (BCC) and Face-Centered Cubic (FCC) lattices, and is designed to facilitate addition of other sampling lattices. We also introduce BccFccRaycaster, a plugin for the existing volume renderer Voreen, making it possible to view CC, BCC and FCC data, using different interpolation methods, with the same application. The plugin supports nearest neighbor and trilinear interpolation at interactive frame rates. These tools will enable further studies of the possible advantages of non-Cartesian lattices in a wide range of research areas.

  12. 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

    2009-12-02

    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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. Structure and properties of FeCoNiCrCu0.5Alx high-entropy alloy%FeCoNiCrCu0.5Alx高熵合金的结构和性能

    Institute of Scientific and Technical Information of China (English)

    李宝玉; 彭坤; 胡爱平; 周灵平; 朱家俊; 李德意

    2013-01-01

    Effects of Al content and heat treatment on the structure,hardness and electrochemical properties of FeCoNiCrCu0.5Alx high-entropy alloys were investigated.The phase structure of as-cast alloys evolves from FCC phase to BCC phase with the increase of Al content.The stable phase of FeCoNiCrCu0.5Alx high-entropy alloys will transform from FCC phase to FCC+BCC duplex phases when x value increases from 0.5 to 1.5.The hardness of BCC phase is higher than that of FCC phase,and the corrosion resistance of BCC phase is better than FCC phase in chlorine ion and acid medium.High hardness and good corrosion resistance can be obtained in as-cast FeCoNiCrCu05Al1.0 alloy.%研究Al含量和热处理对FeCoNiCrCu0.5Alx多主元高熵合金的相结构、硬度和电化学性能的影响规律.随着Al含量的增加,铸态合金的相结构由FCC相向BCC相转变.当x从0.5增加到1.5时,FeCoNiCrCu0.5Alx高熵合金的稳定结构由FCC结构向FCC+BCC双相结构转变.BCC相的硬度高于FCC相的,在氯离子及酸性介质中BCC相的耐腐蚀性均优于FCC相的.FeCoNiCrCu0.5Al1.0铸态合金具有高硬度和良好的抗腐蚀性能.

  18. Structural evolution and stability of mechanically alloyed Fe-Ni nanocrystalline

    Institute of Scientific and Technical Information of China (English)

    CHEN Zi; LIU Qi-zheng; MENG Qing-ping; RONG Yong-hua

    2005-01-01

    The structural evolution and stability of Fe100-xNix(x=10, 20, 35, 50) alloys prepared by mechanical alloying were investigated through X-ray diffraction analysis and transmission electron microscopy. The intrinsic conditions of preparation determining phase stability in nanocrystalline were clarified. After being milled for 120 h, the powders of Fe90Ni10 and Fe80Ni20 consist of a single α(bcc) phase, Fe30Ni30 powders are a single γ(fcc), and for Fe65Ni35 powders there is co-existence of α and γ phases. The as-milled Fe80Ni20 powders annealed at 680 ℃ exhibits the stability of high-temperature γ phase at room temperature, which is consistent with the theoretical prediction.

  19. Zener relaxation in ordered and disordered Fe-(22-28%)Al alloys

    Energy Technology Data Exchange (ETDEWEB)

    Golovin, I.S. [Institute for Materials, Technical University of Braunschweig, Langer Kamp 8, Braunschweig D-38106 (Germany)]. E-mail: i.golovin@tu-bs.de; Riviere, A. [LMPM ENSMA, UMR CNRS 6617, F-86961 Futuroscope Chasseneuil Cedex (France)

    2006-12-20

    The Zener relaxation in three Fe-Al alloys with 22, 26 and 28 at.% Al has been studied by isothermal measurements of elastic-energy-dissipation as a function of vibrating frequency in the range from 10{sup -4} to 10{sup 2} Hz. The activation energy of the Zener relaxation has been determined as follows (in kJ/mol): 238 in Fe-22Al of the disordered bcc (A2) structure, 270 in Fe-22Al of the D0{sub 3} + A2, two phase structure, 235 in Fe-26Al of the B2 ordered structure, 286 in Fe-26Al of the D0{sub 3} ordered structure, and 276 in Fe-28Al-3Cr at temperature close to the D0{sub 3} {r_reversible} B2 transition.

  20. Comparison of structural and magnetic properties of La3+ substituted BaFe12O19 prepared by different substitution methods

    Science.gov (United States)

    Verma, Samiksha; Pandey, O. P.; Paesano, Andrea; Sharma, Puneet

    2014-09-01

    Effect of La3+ substitution on structural and magnetic properties of Ba1-xLaxFe12O19 (x=0.0-0.2) prepared by two different methods was studied. For the first method, La3+ substituted BaFe12O19 has been directly prepared by solid state synthesis of Fe2O3 and BaCO3 at Fe/Ba molar ratio of 6. For the second method, solid state synthesis of Fe2O3 and Ba1-xLaxFe2O4 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. Ba1-xLaxFe12O19 prepared from Ba1-xLaxFe2O4 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, 4f1, 4f2, 2a and 2b sites.

  1. Superstructures formed by orientationally ordered tetrahedra in the bcc lattice: new diffusionless order-disorder transition in solids.

    Science.gov (United States)

    Tamura, Ryuji

    2015-03-04

    We investigated and clarified the superstructures formed by tetrahedra in the bcc lattice within the framework of second-order transitions. Compliance with both the Landau and Lifshitz conditions was investigated for all possible superstructures and, based on this, we demonstrate that bcc crystals that contain tetrahedra at an inversion center can exhibit a variety of second-order transitions, which are regarded as a new type of diffusionless order-disorder transition with antiferroic orientational orders. Finally, we show that the transition gives rise to a new glassy state. Breaking of the local inversion symmetry may lead to a new orientational glass, which is reminiscent of spin glasses in magnetism.

  2. 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.

  3. Micromagnetism and magnetization reversal of micron-scale (110) Fe thin-film magnetic elements

    OpenAIRE

    Yu, Jun; Rüdiger, Ulrich; Kent, Andrew D.; Thomas, Luc; Parkin, Stuart S. P.

    1999-01-01

    Magnetic force microscope (MFM) imaging in conjunction with longitudinal Kerr hysteresis loop measurements have been used to investigate the micromagnetic behavior of micron scale epitaxial (110) bcc Fe thin-film elements (50-nm thick) with rectangular, triangular, and needle-shaped ends and competing magnetic anisotropies. Thin-film elements of 2-mm width and 6-mm length and greater have been fabricated with their long axis oriented either parallel or perpendicular to the [001] in-plane magn...

  4. In vivo assessment of optical properties of basal cell carcinoma and differentiation of BCC subtypes by high-definition optical coherence tomography.

    Science.gov (United States)

    Boone, Marc; Suppa, Mariano; Miyamoto, Makiko; Marneffe, Alice; Jemec, Gregor; Del Marmol, Veronique

    2016-06-01

    High-definition optical coherence tomography (HD-OCT) features of basal cell carcinoma (BCC) have recently been defined. We assessed in vivo optical properties (IV-OP) of BCC, by HD-OCT. Moreover their critical values for BCC subtype differentiation were determined. The technique of semi-log plot whereby an exponential function becomes linear has been implemented on HD-OCT signals. The relative attenuation factor (µraf ) at different skin layers could be assessed.. IV-OP of superficial BCC with high diagnostic accuracy (DA) and high negative predictive values (NPV) were (i) decreased µraf in lower part of epidermis and (ii) increased epidermal thickness (E-T). IV-OP of nodular BCC with good to high DA and NPV were (i) less negative µraf in papillary dermis compared to normal adjacent skin and (ii) significantly decreased E-T and papillary dermal thickness (PD-T). In infiltrative BCC (i) high µraf in reticular dermis compared to normal adjacent skin and (ii) presence of peaks and falls in reticular dermis had good DA and high NPV. HD-OCT seems to enable the combination of in vivo morphological analysis of cellular and 3-D micro-architectural structures with IV-OP analysis of BCC. This permits BCC sub-differentiation with higher accuracy than in vivo HD-OCT analysis of morphology alone.

  5. The Academic and Remedial Placement of Students Entering B. C. C. in September 1975 by Curriculum Group. Research Report BCC-9-75.

    Science.gov (United States)

    Bronx Community Coll., NY.

    This report describes the Bronx Community College (B.C.C.) freshmen class entering in September 1975, in terms of high school grade average and scores on reading-English and mathematics placement tests. As of the fall of 1974, B.C.C. enrolled a markedly higher proportion of students with high school averages below 70 percent than any other college…

  6. DMBA/TPA treatment is necessary for BCC formation from patched deficient epidermal cells in Ptch(flox/flox)CD4Cre(+/-) mice.

    Science.gov (United States)

    Uhmann, Anja; Heß, Ina; Frommhold, Anke; König, Simone; Zabel, Sebastian; Nitzki, Frauke; Dittmann, Kai; Lühder, Fred; Christiansen, Hans; Reifenberger, Julia; Schulz-Schaeffer, Walter; Hahn, Heidi

    2014-10-01

    The development of basal cell carcinoma (BCC), the most frequently diagnosed tumor among persons with European ancestry, is closely linked to mutations in the Hedgehog (Hh) receptor and tumor suppressor Patched1 (Ptch). Using Ptch(flox/flox)CD4Cre(+/-) mice, in which Ptch was ablated in CD4Cre-expressing cells, we demonstrate that the targeted cells can give rise to BCC after treatment with DMBA (7,12-dimethylbenz(a)anthracene)/TPA (12-O-tetradecanoylphorbol-13-acetate), but not after wounding of the skin. In addition, in this model, BCC are not caused by malfunctioning of Ptch-deficient T cells, as BCC did not develop when bone marrow (BM) of Ptch(flox/flox)CD4Cre(+/-) mice was transplanted into Ptch wild-type mice. Instead, lineage-tracing experiments and flow cytometric analyses suggest that the tumors are initiated from rare Ptch-deficient stem cell-like cells of the epidermis that express CD4. As DMBA/TPA is a prerequisite for BCC development in this model, the initiated cells need a second stimulus for expansion and tumor formation. However, in contrast to papilloma, this stimulus seems to be unrelated to alterations in the Ras signaling cascade. Together, these data suggest that biallelic loss of Ptch in CD4(+) cells does not suffice for BCC formation and that BCC formation requires a second so far unknown event, at least in the Ptch(flox/flox)CD4Cre(+/-) BCC mouse model.

  7. Moessbauer effect studies of disordered Fe-Ru alloys

    Energy Technology Data Exchange (ETDEWEB)

    Poettker, W.E.; Paduani, C. [Departamento de Fisica, Universidade Federal de Santa Catarina, UFSC, Florianopolis, CEP 88040-900, SC (Brazil); Ardisson, J.D. [Centro de Desenvolvimento da Tecnologia Nuclear, CDTN, Belo Horizonte, CEP 30123-970, MG (Brazil); Ioshida, M.I. [Departamento de Quimica, Universidade Federal de Minas Gerais, ICEX-UFMG, Belo Horizonte, Caixa Postal 702, CEP 31270-901, MG (Brazil)

    2004-09-01

    The bcc and hcp phases of disordered Fe{sub 100-x}Ru{sub x} alloys are investigated with several experimental techniques to study the composition dependence of the magnetic properties in these structures. With an appropriate annealing the prepared samples are single phase. The iron rich alloys are ferromagnetic at room temperature with the bcc structure. However, an antiferromagnetic coupling is introduced with the addition of ruthenium. Above 30 at% Ru a paramagnetic behavior is observed at 300 K and 77 K, where the alloys have the hcp structure. In the ferromagnetic phase the Curie temperature decreases steadily with the increase of the ruthenium concentration. In the paramagnetic hcp phase the mean volume per atom is al-most triplicated as compared to the bcc phase, which brings out the breakdown of the magnetization and the collapse of the hyperfine field at the iron sites simultaneously with the crystallographic phase transition. (copyright 2004 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  8. 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.

  9. 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.

  10. Effects of TiFe Intermetallic Compounds on the Tensile Behavior of Ti-4Al-4Fe-0.25Si Alloy

    Science.gov (United States)

    Lee, Sang Won; Kim, Kyong Min; Park, Chan Hee; Hong, Jea Keun; Yeom, Jong-Taek; Shih, Donald S.

    2017-02-01

    The effect of the B2 (ordered BCC) intermetallic compound TiFe on the tensile behavior of the Ti-4Al-4Fe-0.25Si alloy was investigated. The nucleation mechanism of TiFe was dependent on the solution temperature, and the solution treatment and aging temperatures were also important to the final alloy. The presence of intra-granular TiFe, which nucleated at α' (HCP) sites during aging, resulted in alloy brittleness. Alternatively, the presence of inter-granular TiFe, which nucleated only at nano-sized α (HCP) sites during aging, resulted in an excellent combination of strength and ductility compared to the original microstructure.

  11. Giant magnetostriction in annealed Co(1-x)Fe(x) thin-films.

    Science.gov (United States)

    Hunter, Dwight; Osborn, Will; Wang, Ke; Kazantseva, Nataliya; Hattrick-Simpers, Jason; Suchoski, Richard; Takahashi, Ryota; Young, Marcus L; Mehta, Apurva; Bendersky, Leonid A; Lofland, Sam E; Wuttig, Manfred; Takeuchi, Ichiro

    2011-11-01

    Chemical and structural heterogeneity and the resulting interaction of coexisting phases can lead to extraordinary behaviours in oxides, as observed in piezoelectric materials at morphotropic phase boundaries and relaxor ferroelectrics. However, such phenomena are rare in metallic alloys. Here we show that, by tuning the presence of structural heterogeneity in textured Co(1-x)Fe(x) thin films, effective magnetostriction λ(eff) as large as 260 p.p.m. can be achieved at low-saturation field of ~10 mT. Assuming λ(100) is the dominant component, this number translates to an upper limit of magnetostriction of λ(100)≈5λ(eff) >1,000 p.p.m. Microstructural analyses of Co(1-x)Fe(x) films indicate that maximal magnetostriction occurs at compositions near the (fcc+bcc)/bcc phase boundary and originates from precipitation of an equilibrium Co-rich fcc phase embedded in a Fe-rich bcc matrix. The results indicate that the recently proposed heterogeneous magnetostriction mechanism can be used to guide exploration of compounds with unusual magnetoelastic properties.

  12. Spin transition in [Fe

    Science.gov (United States)

    Garcia, Y.; Ksenofontov, V.; Campbell, S. J.; Lord, J. S.; Boland, Y.; Gütlich, P.

    2004-12-01

    The reversible thermal spin transition which occurs in [Fe(phen)2(NCS)2] around T1/2 177 K has been investigated by muon spin relaxation (μSR) (10-280 K). The depolarisation curves are well described by two Lorentzian lines represent fast and slow components in the decay curves, with the initial asymmetry parameter of the fast component found to track the spin transition in [Fe(phen)2(NCS)2]. Comparison of zero-field and transverse field (20 Oe) μSR measurements shows that diamagnetic muonic species occur over the entire temperature range.

  13. The Academic and Remedial Placement Profile of Students Entering B.C.C. in September, 1976 [and September 1977] by Curriculum Group. Research Report BCC 4-76 [and] 4-77.

    Science.gov (United States)

    Eagle, Norman

    Profiles of freshmen students entering Bronx Community College (BCC) in September, 1976 and September, 1977 are presented in terms of their academic and remedial placement. For both years, nearly 70% of those who took placement tests in the reading/English area and subsequently enrolled were recommended for at least one remedial course; 75% of…

  14. 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.

  15. Rapid solidification of Cu-Fe-Ni alloys

    Energy Technology Data Exchange (ETDEWEB)

    Baricco, M.; Bosco, E.; Acconciaioco, G.; Rizzi, P.; Coisson, M

    2004-07-15

    Cu{sub 80-x}Ni{sub x}Fe{sub 20} (x=0, 5 and 20) alloys have been rapidly solidified by planar flow casting. X-ray diffraction (XRD) analysis of as-quenched ribbons shows bcc-Fe precipitates embedded in an fcc phase (x=0), two co-existing fcc solid solutions (x=5) and a complete solid solution of the parent elements (x=20). Thermal treatments in the temperature range between 400 and 600 deg. C give precipitation and spinodal decomposition reactions. These phase transformations have been evidenced from a variation of lattice constants, from a broadening of diffraction peaks and from TEM observations. The role of Ni content on competition between precipitation and decomposition reactions during rapid solidification and annealing is discussed in terms of thermodynamic arguments. Recent CALPHAD assessment of thermodynamic properties for Cu-Fe-Ni system has been used for an estimation of composition and volume fraction of equilibrium phases.

  16. 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.

  17. 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.

  18. Synthesis and magnetic properties of flower-like FeCo particles through a one pot polyol process.

    Science.gov (United States)

    Karipoth, Prakash; Thirumurugan, Arun; Justin Joseyphus, R

    2013-08-15

    FeCo alloys of various compositions with flower-like morphology were synthesized using a unique one pot polyol process. The morphology of Fe particles was cubic, whereas the FeCo particles showed flower-like morphology, with more petals for the Co rich FeCo. The average particle size varied from 120 to 155 nm depending on the composition of the alloy. The Curie temperature as determined by thermomagnetic analysis was 985°C for Fe67Co33 and 939°C for the Fe36Co64 samples. Their corresponding bcc to fcc phase transformation temperatures were 985 and 825°C, respectively. Coercivity up to 511Oe was observed due to the shape anisotropy arising out of the flower-like morphology compared to the usual cubic or spherical morphologies. Post-annealing studies showed that Fe67Co33 is more stable compared to other compositions.

  19. Nanomechanical modeling of a (100)[001] crack in a single crystal bcc iron cantilever beam

    Science.gov (United States)

    Skogsrud, Jørn; Jørum, Marie; Thaulow, Christian

    2017-02-01

    An atomistic model of a fully 3D, nano-sized, pre-cracked cantilever beam has been made and MD simulations have been performed to deflect the beam and initiate crack growth. The crucial process zone in front of the crack has been investigated with respect to linear elastic and elastic-plastic fracture mechanics and plastic deformation mechanisms such as dislocations and twinning. The effect of crack geometry and loading rate has been studied. Two crack geometries were compared, one atomically sharp and one blunted. The sharper crack was shown to lead to a cleaner crack extension on (110)-planes, while the rounded crack showed extension along the initial (100)-plane in accordance with experiments on micro-sized 3 wt% Si α-Fe cantilevers. The effect of strain rate was also investigated, and it was found that lower strain rate correlated better with experimental observations. However, the strain rate used is still several magnitudes higher than for experiments, limiting the usefulness of strain rate observations for predicting behavior in experiments. A brief post-deformation comparison between simulations and SEM-images of focused ion beam-fabricated micro-cantilevers was also done, showing possible signs of similar deformation mechanisms and dislocation systems between them.

  20. 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.

  1. Evaluation of the biphasic calcium composite (BCC), a novel bone cement, in a minipig model of pulmonary embolism.

    Science.gov (United States)

    Qin, Yi; Ye, Jichao; Wang, Peng; Gao, Liangbin; Jiang, Jianming; Wang, Suwei; Shen, Huiyong

    2016-01-01

    Polymethylmethacrylate (PMMA) bone cement, which is used as a filler material in vertebroplasty, is one of the major sources of pulmonary embolism in patients who have undergone vertebroplasty. In the present study, we established and evaluated two animal models of pulmonary embolism by injecting PMMA or biphasic calcium composite (BCC) bone cement with a negative surface charge. A total of 12 adults and healthy Wuzhishan minipigs were randomly divided into two groups, the PMMA and BBC groups, which received injection of PMMA bone cement and BBC bone cement with a negative surface charge in the circulation system through the pulmonary trunk, respectively, to construct animal models of pulmonary embolism. The hemodynamics, arterial blood gas, and plasma coagulation were compared between these two groups. In addition, morphological changes of the lung were examined using three-dimensional computed tomography. The results showed that both PMMA and BCC injections induced pulmonary embolisms in minipigs. Compared to the PMMA group, the BCC group exhibited significantly lower levels of arterial pressure, pulmonary artery pressure, blood oxygen pressure, blood carbon dioxide pressure, blood bicarbonate, base excess, antithrombin III and D-dimer. In conclusion, BCC bone cement with a negative surface charge is a promising filler material for vertebroplasty.

  2. 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, σ(0,bcc), between the bcc-crystal phase and the coexisting equilibrium fluid. Values obtained for σ(0,bcc) are on the order of a few k(B)T. 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, σ(0) 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.

  3. Photocatalytic degradation of gaseous toluene over bcc-In{sub 2}O{sub 3} hollow microspheres

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Qianzhe [Key Laboratory of Industrial Ecology and Environmental Engineering and State Key Laboratory of Fine Chemicals, School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024 (China); Li, Xinyong, E-mail: xyli@dlut.edu.cn [Key Laboratory of Industrial Ecology and Environmental Engineering and State Key Laboratory of Fine Chemicals, School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024 (China); ARC Centre of Excellence for Functional Nanomaterials, School of Chemical Engineering, the University of Queensland, St Lucia, Brisbane, Queensland, 4092 (Australia); Zhao, Qidong; Shi, Yong; Zhang, Fei; Liu, Baojun; Ke, Jun [Key Laboratory of Industrial Ecology and Environmental Engineering and State Key Laboratory of Fine Chemicals, School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024 (China); Wang, Lianzhou [ARC Centre of Excellence for Functional Nanomaterials, School of Chemical Engineering, the University of Queensland, St Lucia, Brisbane, Queensland, 4092 (Australia)

    2015-05-15

    Graphical abstract: - Highlights: • The bcc-In{sub 2}O{sub 3} hollow microspheres were synthesized as photocatalyst. • Structural and photocatalytic properties of samples are tested. • Degradation of gaseous toluene over the bcc-In{sub 2}O{sub 3} hollow microspheres. - Abstract: In this work, the body-centered cubic indium oxide (bcc-In{sub 2}O{sub 3}) 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-In{sub 2}O{sub 3} 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.

  4. Strain effects in Nb3Al multifilamentary conductors prepared by phase transformation from bcc supersaturated-solid solution

    NARCIS (Netherlands)

    Takeuchi, T.; Iijima, Y.; Inoue, K.; Wada, H.; Haken, ten B.; Kate, ten H.H.J.; Fukuda, K.; Iwaki, G.; Sakai, S.; Moriai, H.

    1997-01-01

    Strain effects on critical current densities have been examined for conductors containing nearly stoichiometric Nb3Al filaments with fine grains. The Nb3Al phase in these multifilamentary conductors are prepared by phase transformation from supersaturated Nb(Al) bcc solid solution and show high-fiel

  5. 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.

  6. Glancing angle deposition of Fe triangular nanoprisms consisting of vertically-layered nanoplates

    Science.gov (United States)

    Li, Jianghao; Li, Liangliang; Ma, Lingwei; Zhang, Zhengjun

    2016-10-01

    Fe triangular nanoprisms consisting of vertically-layered nanoplates were synthesized on Si substrate by glancing angle deposition (GLAD) with an electron beam evaporation system. It was found that Fe nanoplates with a crystallographic plane index of BCC (110) were stacked vertically to form triangular nanoprisms and the axial direction of the nanoprisms, BCC , was normal to the substrate. The effects of experimental parameters of GLAD on the growth and morphology of Fe nanoprisms were systematically studied. The deposition rate played an important role in the morphology of Fe nanoprisms at the same length, the deposition angle just affected the areal density of nanoprisms, and the rotation speed of substrate had little influence within the parameter range we investigated. In addition, the crystal growth mechanism of Fe nanoprisms was explained with kinetically-controlled growth mechanism and zone model theory. The driving force of crystal growth was critical to the morphology and microstructure of Fe nanoprisms deposited by GLAD. Our work introduced an oriented crystal structure into the nanomaterials deposited by GLAD, which provided a new approach to manipulate the properties and functions of nanomaterials.

  7. 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.

  8. 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.

  9. 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.

  10. 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

    2012-05-02

    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 .

  11. 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.

  12. FACILE HYDROTHERMAL SYNTHESIS AND GROWTH KINETICS OF FE-BASED MAGNETIC NANOPARTICLES

    Institute of Scientific and Technical Information of China (English)

    C.X. You; J.C. Zhang; Y. Shen; Z.W. Song

    2007-01-01

    The facile hydrothermal method was used to synthesize Fe3O4 nanoparticles with an averagediameter of 11nm. The pure body-centered cubic (bcc)-Fe nanoparticles were prepared by reductionof Fe3O4 nanoparticles powder in H2 atmosphere. The structure, morphology and magnetic propertiesof the products were characterized by X-ray powder diffraction (XRD), transmission electronmicroscopy (TEM), thermogravimetric analysis-differential scanning calorimetry (TGA-DSC) andvibrating sample magnetometer (VSM). The results showed that the as-prepared Fe3O4 nanoparticleshad a relatively homogeneous size. The particle diameters became bigger with the increaseof reaction time. The growth kinetics of the Fe3O4 nanoparticles was also briefly discussed. Theproducts exhibited superparamagnetic properties at room temperature and the specific saturationmagnetization was dependent on the particle sizes.

  13. Comparison of thermoelectric properties of nanostructured Mg2Si, FeSi2, SiGe, and nanocomposites of SiGe–Mg2Si, SiGe–FeSi2

    Directory of Open Access Journals (Sweden)

    Amin Nozariasbmarz

    2016-10-01

    Full Text Available Thermoelectric properties of nanostructured FeSi2, Mg2Si, and SiGe are compared with their nanocomposites of SiGe–Mg2Si and SiGe–FeSi2. It was found that the addition of silicide nanoinclusions to SiGe alloy maintained or increased the power factor while further reduced the thermal conductivity compared to the nanostructured single-phase SiGe alloy. This resulted in ZT enhancement of Si0.88Ge0.12–FeSi2 by ∼30% over the broad temperature range of 500-950 °C compared to the conventional Si0.80Ge0.20 alloy. The Si0.88Ge0.12–Mg2Si nanocomposite showed constantly increasing ZT versus temperature up to 950 °C (highest measured temperature reaching ZT ∼ 1.3. These results confirm the concept of silicide nanoparticle-in-SiGe-alloy proposed earlier by Mingo et al. [Nano Lett. 9, 711–715 (2009].

  14. 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.

  15. Subsurface structure and magnetic parameters of Fe-Mo-Cu-B metallic glass

    Directory of Open Access Journals (Sweden)

    Miglierini Marcel

    2015-03-01

    Full Text Available Subsurface properties of 57Fe81Mo9Cu1B9 metallic glass were studied by conversion electron and conversion X-ray Mössbauer spectrometry. They were applied to both surfaces of the ribbons. Deviations in structural surface features are exhibited via different contents of crystalline phases, which were identified as bcc-Fe and magnetite. The presence of small ferromagnetic particles was also suggested from magnetic measurements. An influence of irradiation with 130-keV N+ ions on surface properties of the as-quenched alloy is also discussed.

  16. 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.

  17. Size dependent electrical and magnetic properties of ZnFe2O4 nanoparticles synthesized by the combustion method: Comparison between aspartic acid and glycine as fuels

    Science.gov (United States)

    Shanmugavani, A.; Kalai Selvan, R.; Layek, Samar; Sanjeeviraja, C.

    2014-03-01

    Using two different fuels such as aspartic acid and glycine, the spinel zinc ferrite nanoparticles were synthesized by the combustion method at different pH values. The thermochemical calculations for both the fuel assisted materials and its adiabatic flame temperature were calculated. The X-ray diffraction (XRD) pattern revealed the formation of single phase ZnFe2O4 with high crystallinity. The characteristic functional groups of Fe3O and Zn3O were identified through FTIR analysis. Uniform size distribution of spherical particle in the average size range of 35-100 nm was inferred from SEM images. The room temperature DC conductivities of ZnFe2O4 particles prepared by using aspartic and glycine are in the order of 10-7 and 10-8 respectively. The dielectric spectral analysis inferred that the obtained dielectric constant is high at low frequency and decreases with increase in frequency. This dielectric behavior is in accordance with the Maxwell-Wagner interfacial polarization. VSM and Mössbauer analysis revealed that the prepared material exhibits paramagnetic behavior and Fe3+ state of iron content in ZnFe2O4 at room temperature.

  18. 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...

  19. Optimizing Mechanical Properties of A1CoCrFeNiTix High-Entropy Alloys by Tailoring Microstructures

    Institute of Scientific and Technical Information of China (English)

    Yinfeng WANG; Shengguo MA; Xiaohua CHEN; Juyan SHI; Yong ZHANG; Junwei QIAO

    2013-01-01

    The effects of Ti addtions and the heat treatment on the mechanical properties of AlCoCrFeNiTix (x =0,0.2,0.3,0.4 and 0.5) high-entropy alloys (HEAs) were studied.The results show that the dendrite phase with a body-centered-cubic (bcc) structure transforms into the interdendrite phase with a new bcc structure.With the increase of the Ti contents and heat-treatment temperature,the average hardness and yield strengths are greatly improved,and the highest hardness and yielding strength are 583 HV and 2.07 GPa,respectively in the investigated HEA system.The as-cast and annealed HEAs exhibit excellent mechanical properties,combining with high yielding strength and plasticity.The solid solution strengthening mechanism of Ti additions is responsible for the strengthening effect of AlCoCrFeNiTix HEAs.

  20. 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.

  1. Property comparison of a CoSiB/Pt multilayer to Co/Pt and CoFe/Pt with perpendicular magnetic anisotropy

    Energy Technology Data Exchange (ETDEWEB)

    Jeong, S.; Yim, H. I. [Sookmyung Women' s University, Seoul (Korea, Republic of)

    2011-07-15

    We have investigated the perpendicular magnetic anisotropy of a [CoSiB t{sub CoSiB}/Pt 14 A]{sub 5} multilayer as a function of the CoSiB thickness. We have studied the perpendicular magnetic anisotropy of [Co t{sub Co}/Pt 15 A]{sub 5} and [CoFe t{sub CoFe}/Pt 10 A]{sub 5} multilayers for various thicknesses of Co and CoFe. Furthermore, we have measured and compared the coercivities and the saturation magnetizations of all samples. In this study, samples were [Co t{sub Co} /Pt 15 A]{sub 5}, [CoFe t{sub CoFe}/Pt 10 A]{sub 5} and [CoSiB t{sub CoSiB} /Pt 14 A]{sub 5} with t = 2, 3, 4, and 5 A. The coercivities and the saturation magnetizations were obtained 223.76 Oe and 341.25 emu/cm{sup 3}, 395.86 Oe and 286.79 emu/cm{sup 3} and 155.13 Oe and 429.98 emu/cm{sup 3} in CoSiB/Pt, Co/Pt and CoFe/Pt mutilayers, respectively. The maximum coercivity was obtained 395.86 Oe in the [Co 3 A /Pt 15 A]{sub 5} multilayer, and the minimum saturation magnetization was 286.79 emu/cm{sup 3} in the [Co 2 A /Pt 15 A]{sub 5} multilayer.

  2. A comparative structural and magnetic study of Fe100-xPdx(x=15, 20 and 36) thin films deposited on Si (100) and glass substrates

    Science.gov (United States)

    Bahamida, S.; Fnidiki, A.; Laggoun, A.; Guittoum, A.

    2015-10-01

    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.

  3. 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.

  4. Magnetic anisotropy in ultrathin Fe films on GaAs, ZnSe, and Ge (001) substrates

    Energy Technology Data Exchange (ETDEWEB)

    Tivakornsasithorn, K.; Liu, X.; Li, X.; Dobrowolska, M.; Furdyna, J. K. [Department of Physics, University of Notre Dame, Notre Dame, Indiana 46656 (United States)

    2014-07-28

    We discuss magnetic anisotropy parameters of ferromagnetic body-centered cubic (bcc) Fe films grown by molecular beam epitaxy (MBE) on (001) substrates of face-centered cubic (fcc) GaAs, ZnSe, and Ge. High-quality MBE growth of these metal/semiconductor combinations is made possible by the fortuitous atomic relationship between the bcc Fe and the underlying fcc semiconductor surfaces, resulting in excellent lattice match. Magnetization measurements by superconducting quantum interference device (SQUID) indicate that the Fe films grown on (001) GaAs surfaces are characterized by a very strong uniaxial in-plane anisotropy; those grown on (001) Ge surfaces have a fully cubic anisotropy; and Fe films grown on ZnSe represent an intermediate case between the preceding two combinations. Ferromagnetic resonance measurements carried out on these three systems provide a strikingly clear quantitative picture of the anisotropy parameters, in excellent agreement with the SQUID results. Based on these results, we propose that the observed anisotropy of cubic Fe films grown in this way results from the surface reconstruction of the specific semiconductor substrate on which the Fe film is deposited. These results suggest that, by controlling surface reconstruction of the substrate during the MBE growth, one may be able to engineer the magnetic anisotropy in Fe, and possibly also in other MBE-grown ferromagnetic films.

  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. Studies of magnetic properties of permalloy (Fe-30%Ni) prepared by SLM technology

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Baicheng, E-mail: baicheng.zhang@utbm.fr [LERMPS, Universite de Technologie de Belfort-Montbeliard, Site de Sevenans, Belfort Cedex 90010 (France); Fenineche, Nour-Eddine; Zhu Lin; Liao Hanlin; Coddet, Christian [LERMPS, Universite de Technologie de Belfort-Montbeliard, Site de Sevenans, Belfort Cedex 90010 (France)

    2012-02-15

    In the present study, a high permeability induction Fe-30%Ni alloy cubic bulk was prepared by the selective laser melting process. In order to reveal the microstructure effect on soft magnetic properties, the microstructure and magnetic properties of the Fe-30%Ni alloy were carefully investigated by scanning electron microscopy, X-ray diffraction and hysteresis measurements. The bcc-Fe (Ni) phase formation is identified by X-ray diffraction. Meanwhile, it was found that low bcc lattice parameter and high grain size could be obtained when high laser scanning velocity and low laser power were used. Moreover, the lowest value of coercivity is 88 A/m, and the highest value of saturation magnetization is 565 Am{sup 2}/kg, which can be obtained at a low laser scanning velocity of 0.4 m/s and high laser power input at 110 W. - Highlights: > Proper Fe-30%Ni alloy (permalloy) using selective laser melting technology. > Microstructure of Fe-30%Ni alloy exhibits fine cellular structure of approximately 100 nm. > Magnetic properties can be controlled by laser parameter. > Lowest coercivity is 88 A/m and highest saturation magnetization is 565 Am{sup 2}/kg.

  7. Crystallization behavior of a melt-spun Fe-Ni based steel

    Science.gov (United States)

    Michal, G. M.; Laxmanan, V.; Glasgow, T. K.

    1987-01-01

    Whether Fe-Ni-based alloys solidify with a bcc or fcc structure has been observed by many investigators to be a stronger function of kinetics and undercooling than strictly free-energy minimization. Such behavior has been observed in an Fe(52.8)Ni(28.7)Al(3.4)Ti(6.1)B(9.0) alloy. The alloy was cast as ribbons about 45 microns thick using a dual free-jet variation of chillbock melt spinning against a Cu wheel. Optical, X-ray, and electron analyses of the as-cast and annealed ribbons were performed. A microstructure of at least four layers containing combinations of ecc, bcc, and amorphous phases in differing proportions was observed in the as-cast ribbon. The midthickness layer had the most unusual features, containing fcc grains about 75 nm in size encompassing spherulitic regions as large as 15 microns comprised of fcc grains about 25 nm in size. The crystallization sequence responsible for the as-cast microstructure is discussed in terms of the competition between the formation of bcc and fcc phases as influenced by undercooling, recalescence, and variations in cooling rate experienced by the as-cast ribbon.

  8. 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.

  9. 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.

  10. Magnetic and microstructural properties of nanocrystalline Fe-25 at% Al and Fe-25 at% Al +0.2 at%B alloys prepared by mechanical alloying process

    Science.gov (United States)

    Ibn Gharsallah, H.; Makhlouf, T.; Escoda, L.; Suñol, J. J.; Khitouni, M.

    2016-04-01

    In the present work, structural and magnetic properties of nanocrystalline Fe-25at%Al and Fe-25at%Al+0.02at%B alloys produced by mechanical alloying were studied. Their microstructural properties were investigated by X-ray diffraction, scanning electron microscopy and vibrating sample magnetometer. A BCC-nanostructured Fe(Al,B) solid solution with an average crystallite size of about 18nm has been produced by milling for 4h. Whereas in Fe-25at%Al the alloying process has been accomplished after 16h of milling. It is found that B speeds up the formation of a bcc phase with finer microstructure (around 5nm) after 40h of milling. When increasing the milling time, the crystallite size decreases for all powders. An increase in microstrain was observed with increasing the milling time and also with addition of boron. Coercivity and the saturation magnetization of alloyed powders were measured at room temperature by a vibration sample magnetization. The magnetic measurements show a contrasting saturation magnetization and coercivity ( Hc) in both alloys. These variations are explained by crystallite size and strain variations in the samples during milling.

  11. Basal Cell Carcinoma on the Pubic Area: Report of a Case and Review of 19 Korean Cases of BCC from Non-sun-exposed Areas.

    Science.gov (United States)

    Park, Jin; Cho, Yong-Sun; Song, Ki-Hun; Lee, Jong-Sun; Yun, Seok-Kweon; Kim, Han-Uk

    2011-08-01

    Basal cell carcinoma (BCC) is one of the most commonly diagnosed malignant skin tumors and develops characteristically on sun-exposed areas, such as the head and neck. Ultraviolet light exposure is an important etiologic factor in BCCs, and BCCs arising from non-sun- exposed areas are, therefore, very rare. In particular, the axilla, nipple, the genital and perianal areas are not likely to be exposed to ultraviolet light; thus, if BCC develops in these areas, other predisposing factors should be considered. Herein, we report a case of BCC arising on the pubic area in a 70-year-old man. We also performed a survey of the literature and discussed the 19 cases of BCC from non-sun-exposed areas reported to date in Korea.

  12. 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.

    2016-04-01

    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).

  13. The influence of the excitation pulse shape on the stress wave propagation in a bcc iron crystal

    Directory of Open Access Journals (Sweden)

    Červená O.

    2008-12-01

    Full Text Available This article presents a large-scale molecular dynamic simulations of wave propagation in a cracked bcc (body centered cubic iron crystal based on an N-body potential model which gives a good description of an anisotropic elasticity. The crystal is loaded by a stress pulse on its front face and the response is detected on its opposite face. The various shapes, amplitudes, and widths of stress pulse are considered. The simulations are performed also for a central pre-existing Griffith crack. The crack is embedded in a bcc iron crystal having a basic cubic orientation. The acquired results bring important information for further analysis oriented to new NDT nanoscale methods.

  14. 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).

  15. Observation of quasi-fast diffusion process in sup 3 He- sup 4 He solid solutions near BCC-HCP

    CERN Document Server

    Mikhin, N P; Rudavskij, E Y

    2001-01-01

    By means of pulsed NMR one investigated into diffusion processes i sup 3 He dilute solid solution in sup 4 He at the BCC-HCP phase equilibrium line and in a melting-point curve. The applied techniques of the spin echo enabled to separate contributions made by all co-existing phases. It is determined that alongside with the contributions relevant to the equilibrium phases a secondary diffusion process characterized by anomalously high value of the diffusion coefficient manifests itself. It is shown to be close to the value of diffusion coefficient for liquid helium while diffusion is a spatially restricted one. One assumes that the observed effect may be associated with occurrence of liquid drops in the BCC-HCP transition process

  16. Microstructure and Properties of FeAlCrNiMo x High-Entropy Alloys

    Science.gov (United States)

    Li, X. C.; Dou, D.; Zheng, Z. Y.; Li, J. C.

    2016-06-01

    FeAlCrNiMo x high-entropy alloys were prepared. The effect of Mo content on the microstructure and the properties of the alloys were investigated. When the Mo content was 0.1, the alloys were composed of single BCC solid solution; when Mo content reaches 0.25, the alloys were composed of BCC solid solution and ordered B2 solid solution. When Mo content is more than 0.75, some σ phases emerged. The volume fraction of the second phase increases with the increasing Mo content, and the crystal grains became coarsening. The yield strength, fracture strength, and hardness increase with the increasing Mo content and reach 2252, 2612 MPa, and 1006 Hv, respectively. The magnetic transformation undergoes from the ferromagnetism to paramagnetism with the increasing Mo content. The saturation intensity and remnant magnetism are decreased with the increasing Mo content.

  17. Influence of Al and Cu elements on the microstructure and properties of (FeCrNiCo)Al{sub x}Cu{sub y} high-entropy alloys

    Energy Technology Data Exchange (ETDEWEB)

    Fan, Q.C., E-mail: fanqichao@126.com [Institute of Machinery Manufacturing Technology, Chinese Academy of Engineering Physics, Mianyang, Sichuan 621900 (China); Li, B.S. [School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China); Zhang, Y. [Institute of Machinery Manufacturing Technology, Chinese Academy of Engineering Physics, Mianyang, Sichuan 621900 (China)

    2014-11-25

    Highlights: • Relationship between entropy and enthalpy on phase formation was specified. • Phase changed from fcc to fcc plus bcc and then bcc phase. • Mechanical properties changed from plasticity to brittleness. • Young’s modulus, hardness and yield strength increased with Al element. - Abstract: (FeCrNiCo)Al{sub x}Cu{sub y} high-entropy alloys were designed using the strategy of equiatomic ratio, high entropy of mixing and different mixing enthalpies of atom-pairs. The effects of entropy and enthalpy on phase forming process of the alloys were clearly studied and the influences of Al and Cu elements on the microstructure and mechanical properties were investigated. As long as Al element level increased from 0.5 to 1, the microstructure of the alloy system changed from fcc structure to duplex fcc plus bcc structure and then a single bcc structure. Increase of Al element greatly enhanced the Young’s modulus, hardness and yield strength of these alloys. (FeCrNiCo)Al{sub 0.75}Cu{sub 0.5} alloy got the most excellent comprehensive mechanical properties; its fracture strength and plastic strain were as high as 2270 MPa, and 42.70%, respectively. Cu-rich phase formed in the alloys when Cu element was in high levels. Increase of Cu element greatly decreased fracture strength of the high-entropy alloys when Al element was in the high level of x = 1.

  18. Torrubiellone E, an antimalarial N-hydroxypyridone alkaloid from the spider pathogenic fungus Torrubiella longissima BCC 2022.

    Science.gov (United States)

    Isaka, Masahiko; Haritakun, Rachada; Intereya, Kamolphan; Thanakitpipattana, Donnaya; Hywel-Jones, Nigel L

    2014-05-01

    Torrubiellone E (1), a new N-hydroxypyridone alkaloid, was isolated from the spider pathogenic fungus Torrubiella longissima BCC 2022, together with the known compounds, torrubiellones A (2) and B (3), and JBIR-130 (4). Compound 1 exhibited antimalarial activity against Plasmodium falciparum K1 with an IC5 value of 3.2 microg/mL, while it also showed weak cytotoxic activities.

  19. Spheroidization behavior of dendritic b.c.c. phase in Zr-based モ-phase composite

    Directory of Open Access Journals (Sweden)

    Sun Guoyuan

    2013-03-01

    Full Text Available The spheroidization behavior of the dendritic b.c.c. phase dispersed in a bulk metallic glass (BMG matrix was investigated through applying semi-solid isothermal processing and a subsequent rapid quenching procedure to a Zr-based モ-phase composite. The Zr-based composite with the composition of Zr56.2Ti13.8Nb5.0Cu6.9Ni5.6Be12.5 was prefabricated by a water-cooled copper mold-casting method and characterized by X-ray diffraction (XRD and scanning electron microscope (SEM. The results show that the composite consists of a glassy matrix and uniformly distributed fine dendrites of the モ-Zr solid solution with the body-centered-cubic (b.c.c. structure. Based on the differential scanning calorimeter (DSC examination results, and in view of the b.c.c. モ-Zr to h.c.p. メ-Zr phase transition temperature, a semi-solid holding temperature of 900 ìC was determined. After reheating the prefabricated composite to the semi-solid temperature, followed by an isothermal holding process at this temperature for 5 min, and then quenching the semi-solid mixture into iced-water; the two-phase microstructure composed of a BMG matrix and uniformly dispersed spherical b.c.c. モ-Zr particles with a high degree of sphericity was achieved. The present spheroidization transition is a thermodynamically autonomic behavior, and essentially a diffusion process controlled by kinetic factors; and the formation of the BMG matrix should be attributed to the rapid quenching of the semi-solid mixture as well as the large glass-forming ability of the remaining melt in the semi-solid mixture.

  20. Isolation and Characterization of a Hybrid Respiratory Supercomplex Consisting of Mycobacterium tuberculosis Cytochrome bcc and Mycobacterium smegmatis Cytochrome aa 3 *

    OpenAIRE

    Kim, Mi-Sun; Jang, Jichan; AB Rahman, Nurlilah Binte; Pethe, Kevin; Berry, Edward A.; Huang, Li-Shar

    2015-01-01

    Recently, energy production pathways have been shown to be viable antitubercular drug targets to combat multidrug-resistant tuberculosis and eliminate pathogen in the dormant state. One family of drugs currently under development, the imidazo[1,2-a]pyridine derivatives, is believed to target the pathogen's homolog of the mitochondrial bc 1 complex. This complex, denoted cytochrome bcc, is highly divergent from mitochondrial Complex III both in subunit structure and inhibitor sensitivity, maki...

  1. 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.

  2. Influence of the rare earth concentration on the crystallization process of Fe-Dy-B amorphous alloys. Study of Fe74Dy6B20 and Fe70Dy10B20 alloys

    Science.gov (United States)

    Ravach, G.; Machizaud, F.; Teillet, J.; LeBreton, J. M.; Fnidiki, A.

    2000-04-01

    The crystallization behaviour of Fe74 Dy6 B20 and Fe70 Dy10 B20 amorphous alloys was carefully investigated by differential scanning calorimetry, Mössbauer spectrometry and x-ray diffraction up to 800 °C. Calorimetric studies were performed in limited temperature ranges that were progressively extended. For Fe74 Dy6 B20 , after partial crystallization into the tetragonal Fe3 B compound, the remaining amorphous part segregates into two amorphous `phases', respectively enriched and impoverished in dysprosium. Tetragonal Fe3 B further transforms into orthorhombic Fe3 B. Metastable Dy3 Fe62 B14 compound then forms from the Dy-impoverished amorphous fraction, and subsequent crystallization of the Dy1 + icons/Journals/Common/varepsilon" ALT="varepsilon" ALIGN="MIDDLE"/> Fe4 B4 phase occurs in the Dy-enriched fraction. Finally, Dy3 Fe62 B14 decomposes into bcc iron, Dy1 + icons/Journals/Common/varepsilon" ALT="varepsilon" ALIGN="MIDDLE"/> Fe4 B4 and iron borides. The nature of the first crystallization product suggests the existence of local environments of t-Fe3 B type for this Dy concentration. The crystallization process of Fe70 Dy10 B20 strongly differs from that of Fe74 Dy6 B20 . Segregation phenomena occur in the amorphous state prior to any crystallization. If the nature of the first crystallization product is assumed to be correlated with short-range order in the amorphous state, our results suggest that the local environments differ from those of Fe74 Dy6 B20 , as they probably involve dysprosium atoms. This behaviour would agree with a previous Mössbauer study performed on the as-quenched amorphous alloys, providing evidence for a structural modification of the iron environments in the rare earth concentration range 8-9 at.%.

  3. 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%。

  4. 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.

  5. Paramagnetic atom number and paramagnetic critical pressure of the sc, bcc and fcc Ising nanolattices

    Science.gov (United States)

    Şarlı, Numan

    2015-01-01

    The effects of the magnetic atom number in the unit volume on the magnetic properties are investigated by using sc (n=8), bcc (n=9) and fcc (n=14) Ising NLs within the effective field theory with correlations. We find that the magnetic properties expand as the magnetic atom number increases in the unit volume and this expanding constitutes an elliptical path at TC. The effect of the magnetic atom number (n) in the unit volume on the magnetic properties (mp) appear as nscconstant is directly proportional with the atom number in the unit volume (C α n). Hence, by using the slopes of the paramagnetic hysteresis curves of any nanosystem, it can be predicted that the number of particles in its unit volume. Moreover, the magnetic atoms in the paramagnetic region can be considered as particles in the gas. Because of the absence of an external magnetic field, the spin orientations of these atoms are random and free to rotate. Hence, they act on individually with no mutual interaction between two nearest-neighbor magnetic atoms. Therefore, we use the statistical mechanics form of the ideal gas law in the paramagnetic region and we obtain the critical paramagnetic pressure (PC=npkBTC) of the Ising NLs at TC. We define the paramagnetic magnetic atom number in the unit volume as np=n(1-M(T)).

  6. Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium

    Science.gov (United States)

    Kadkhodaei, Sara; Hong, Qi-Jun; van de Walle, Axel

    2017-02-01

    The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape-memory alloys, as well as ferroelectric, refractory, and structural materials. The thermodynamics of these phases have proven challenging to handle by atomistic computational thermodynamic techniques due to the occurrence of constant anharmonicity-driven hopping between local low-symmetry distortions, while maintaining a high-symmetry time-averaged structure. To compute the free energy in such phases, we propose to explore the system's potential-energy surface by discrete sampling of local minima by means of a lattice gas Monte Carlo approach and by continuous sampling by means of a lattice dynamics approach in the vicinity of each local minimum. Given the proximity of the local minima, it is necessary to carefully partition phase space by using a Voronoi tessellation to constrain the domain of integration of the partition function in order to avoid double counting artifacts and enable an accurate harmonic treatment near each local minima. We consider the bcc phase of titanium as a prototypical example to illustrate our approach.

  7. Crystallization and preliminary crystallographic analysis of histamine dehydrogenase from Natrinema gari BCC 24369.

    Science.gov (United States)

    Zhou, Dongwen; Visessanguan, Wonnop; Chaikaew, Siriporn; Benjakul, Soottawat; Oda, Kohei; Wlodawer, Alexander

    2014-07-01

    Histamine dehydrogenase (HADH) catalyzes the oxidative deamination of histamine, resulting in the production of imidazole acetaldehyde and an ammonium ion. The enzyme isolated from the newly identified halophilic archaeon Natrinema gari BCC 24369 is significantly different from the previously described protein from Nocardioides simplex. This newly identified HADH comprises three subunits with molecular weights of 49.0, 24.7 and 23.9 kDa, respectively, and is optimally active under high-salt conditions (3.5-5 M NaCl). As a step in the exploration of the unique properties of the protein, the HADH heterotrimer was purified and crystallized. Crystals were obtained using the sitting-drop vapor-diffusion method from a solution composed of 0.2 M calcium chloride dihydrate, 0.1 M HEPES pH 7.5, 28% PEG 400. Diffraction data were collected at -173°C to a resolution limit of 2.4 Å on the Southeast Regional Collaborative Access Team (SER-CAT) beamline 22-ID at the Advanced Photon Source, Argonne National Laboratory. The crystals belonged to the monoclinic space group C2, with unit-cell parameters a=211.9, b=58.6, c=135.4 Å, β=103.0°. The estimated Matthews coefficient is 3.21 Å3 Da(-1), corresponding to 61.7% solvent content.

  8. Heats of Segregation of BCC Metals Using Ab Initio and Quantum Approximate Methods

    Science.gov (United States)

    Good, Brian; Chaka, Anne; Bozzolo, Guillermo

    2003-01-01

    Many multicomponent alloys exhibit surface segregation, in which the composition at or near a surface may be substantially different from that of the bulk. A number of phenomenological explanations for this tendency have been suggested, involving, among other things, differences among the components' surface energies, molar volumes, and heats of solution. From a theoretical standpoint, the complexity of the problem has precluded a simple, unified explanation, thus preventing the development of computational tools that would enable the identification of the driving mechanisms for segregation. In that context, we investigate the problem of surface segregation in a variety of bcc metal alloys by computing dilute-limit heats of segregation using both the quantum-approximate energy method of Bozzolo, Ferrante and Smith (BFS), and all-electron density functional theory. In addition, the composition dependence of the heats of segregation is investigated using a BFS-based Monte Carlo procedure, and, for selected cases of interest, density functional calculations. Results are discussed in the context of a simple picture that describes segregation behavior as the result of a competition between size mismatch and alloying effects

  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. 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.

  11. 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

  12. Gibbs-Thomson effect in nanocrystalline Fe-Ge

    Science.gov (United States)

    Sarkar, S.; Bansal, C.; Chatterjee, Ashok

    2000-08-01

    We studied the phase transformation behavior of chemically disordered bcc (α) phase Fe1-xGex alloys near the Fe3Ge stoichiometry synthesized in the nanocrystalline state by mechanical alloying of the elemental constituents. The evolution of the equilibrium L12 ordered (ɛ') phase was seen to occur via a metastable DO3-ordered (α1) phase, but a significant α1-->ɛ' phase transformation took place only after the growth of the grains. This behavior is understood with the help of a capillary effect or the Gibbs-Thomson effect wherein the grain boundary energy of the nanosize grains raises the Gibbs free energy of the ɛ' phase relative to the α1 phase for small sizes and the ɛ' phase grows only after a certain grain size is reached.

  13. Simulation and Projection of Temperature in China with BCC CSM1.1 Model%BCC CSM1.1模式对我国气温的模拟和预估

    Institute of Scientific and Technical Information of China (English)

    周鑫; 李清泉; 孙秀博; 魏敏

    2014-01-01

    Inter-annual and inter-decadal variability are two kinds of different timescale variability existing at the same time in climate system found in previous studies.Affected by the global warming,the inter-decadal signal of cli-mate change becomes more and more significant.The next 10 to 30 years of climate change,namely inter-decadal time scales climate change and their impacts on the global environment,society and economic development,draw more and more attention.Climate change features of inter-decadal scale become one of the most important content of the IPCC AR5.The 10 to 30 years’timescale of inter-decadal forecast experiment which is listed as one of the main experiment content has joined the 5th Coupled Model Inter-comparison Project (CMIP5).More in-depth re-search will be carried out on predictability of inter-decadal timescale. The air temperature data of 541 stations in China from 1960 to 2010 as well as the CMIP5 historical and decadal experiment results of Beijing Climate Center Climate System Model (BCC CSM1.1 )are uti-lized to evaluate the simulation ability of the model.The model results are interpolated to the correspond-ing latitude and longitude of 541 stations use bilinear interpolation method.Whether the pattern of region-al prediction ability could improve by the decadal experiment of BCC CSM1.1 which initialed the SST (sea surface temperature)is discussed.Bias corrections to the decadal experiment results are done and the pre-liminary projection of the changes of the air temperature of China for the next 10—20 years is presented. Results show that both historical and decadal experiments can capture the warming trend in accordance with the observations,but the warming tendency of the experiments are less significant than those of ob-servations.Results of historical experiments are slightly better than those of decadal experiments of the model.On the inter-decadal timescales,simulations in the eastern part of China are better than those in the

  14. 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.

  15. Comparison of semi-insulating InAlAs and InP:Fe for InP-based buried-heterostructure QCLs

    Science.gov (United States)

    Flores, Y. V.; Aleksandrova, A.; Elagin, M.; Kischkat, J.; Kurlov, S. S.; Monastyrskyi, G.; Hellemann, J.; Golovynskyi, S. L.; Dacenko, O. I.; Kondratenko, S. V.; Tarasov, G. G.; Semtsiv, M. P.; Masselink, W. T.

    2015-09-01

    In a previous work [Flores et al., J. Cryst. Growth 398 (2014) 40] [3] we demonstrated the advantages of using a thin InAlAs spacer layer in the fabrication of buried-heterostructure quantum-cascade lasers (QCLs), as it improves the morphology of the interface between the laser core and the InP:Fe lateral cladding. In this paper we investigate aspects of InAlAs, which are relevant for its role as insulating lateral cladding of the laser sidewalls: carrier traps, electrical resistivity, and functionality as a sole lateral cladding. We find that a thin InAlAs spacer layer not only improves the regrowth interface morphology, but also eliminates interface-related shallow electronic states, thus improving the electrical resistivity of the interface. We further find that bulk InAlAs grown by gas-source molecular-beam epitaxy as well as InP:Fe are semi-insulating at room temperature, with specific resistivities of 3 ×107 Ω cm and 2 ×108 Ω cm, respectively. Both materials have also a high thermal activation energy for electrical conductivity (0.79 eV and 0.68 eV, respectively). In order to compare the performance of InP:Fe and InAlAs as a lateral cladding, lasers were fabricated from the same QCL wafer with differing stripe insulation materials. The resulting lasers differ mainly by the lateral insulation material: SiO2, InP:Fe (with InAlAs spacer), and pure InAlAs. All devices show a similar performance and similar temperature dependence, indicating insulating properties of InAlAs adequate for application in lateral regrowth of buried-heterostructure QCLs.

  16. Microstructural comparison of effects of hafnium and titanium additions in spark-plasma-sintered Fe-based oxide-dispersion strengthened alloys

    Science.gov (United States)

    Huang, Yina; Zhang, Hongtao; Auger, Maria A.; Hong, Zuliang; Ning, Huanpo; Gorley, Michael J.; Grant, Patrick S.; Reece, Michael J.; Yan, Haixue; Roberts, Steve G.

    2017-04-01

    Two oxide dispersion strengthened alloys: 14Cr-0.25Y2O3-0.22Hf (wt.%) and Fe-14Cr-0.25Y2O3-0.4Ti (wt.%) were fabricated by mechanical alloying and subsequently consolidated by spark plasma sintering (SPS). Electron backscatter diffraction showed grain sizes in the range 0.5-15 μm in both alloys. Transmission electron microscopy and scanning transmission electron microscopy showed a homogeneous distribution of nano-oxides precipitated during SPS. Using high resolution transmission electron microscopy, energy dispersive X-ray spectroscopy and atom probe tomography, several different oxide phases were found in both alloys, but the majority of dispersoids were Y-Hf-O type in Fe-14Cr-0.25Y2O3-0.22Hf and Y-Ti-O type in Fe-14Cr-0.25Y2O3-0.4Ti. There were a variety of orientation relationships between the different dispersoids and the ferritic matrix. Both alloys had dispersoid densities of ∼1023/m3, with average diameters of 4.3 nm and 3.5 nm in the 0.22Hf and 0.4Ti containing alloys, respectively. Per atom added, Hf (0.07 at.%) is suggested to be more potent than Ti (0.46 at.%) in refining the nano-oxides.

  17. Synthesis and Characterization of fe Nanowire Arrays by AC Electrodeposition in PAMs

    Science.gov (United States)

    Wang, Xuehua; Li, Chengyong; Chen, Gui; Peng, Cai; He, Lei; Yang, Liang

    Fe nanowire arrays were fabricated at lower voltage by alternating current (AC) electrodeposition into the highly ordered nanoholes of the porous alumina membrane (PAM) obtained by two-step anodization in oxalic acid. The morphology, structure and magnetic properties of Fe nanowire arrays were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), and vibrating sample magnetometer (VSM), respectively. The results indicate that Fe nanowires are about 50 nm in diameter which were accorded with the pores of the PAM, and stabilized in body-centered cubic (bcc) structure with a preferred orientation along (110). The easy magnetization axis is parallel to the axis of the Fe nanowires, while corresponding coercivity and squareness ratio value is 1674.5 Oe and 0.87, respectively.

  18. 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.

  19. Influence of Fe{sub 2}O{sub 3} on alloying and magnetic properties of Fe–Al

    Energy Technology Data Exchange (ETDEWEB)

    Jiraskova, Y., E-mail: jirasko@ipm.cz [Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Brno (Czech Republic); Bursik, J. [Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Brno (Czech Republic); Zivotsky, O. [Department of Physics, VSB-Technical University of Ostrava, Ostrava (Czech Republic); Regional Material Science and Technological Centre, VSB-Technical University of Ostrava, Ostrava (Czech Republic); Cuda, J. [Regional Centre of Advanced Technologies, Palacky University in Olomouc, Olomouc (Czech Republic)

    2014-08-01

    Highlights: • The Fe–Al alloying in a presence of Fe{sub 2}O{sub 3} is detected after 2 h of milling. • The Fe–25 at.% Al substitutional solid solution is formed. • Next milling steps yield Al decrease in the alloy and hematite dissolution. • Dynamic process is reflected by changes in magnetic properties. • Intergrain exchange coupling yields dipolar interactions at low magnetic fields. - Abstract: The present study is devoted to changes of the magnetic properties during the high-energy ball milling of the Fe, Al and Fe{sub 2}O{sub 3} powders. The magnetic properties are supported by the structure morphology, phase composition, and changes in atomic ordering investigated using the structure sensitive scanning electron microscopy, X-ray diffraction and Mössbauer spectrometry. Intergrain exchange coupling results in negative values of δM(H) Henkel graphs yielding dipolar interactions among particles and only slightly depending on the milling time. The bcc-Fe–Al is detected after 2 h of milling coexisting with the α-(Fe,Al){sub 2}O{sub 3}, superparamagnetic oxides, and α-Fe. In the next milling steps the changes in the phase composition are seen. While a small amount of the superparamagnetic oxides and the bcc-Fe–Al phase are detected after 20 h, the α-(Fe,Al){sub 2}O{sub 3} has been dissolved. An increase in the hyperfine induction and saturation magnetization evidences a decrease in Al content in the bcc-Fe–Al estimated to be bellow 18 at.% Al.

  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. Comparison of Fenton, UV-Fenton and nano-Fe3O4 catalyzed UV-Fenton in degradation of phloroglucinol under neutral and alkaline conditions: Role of complexation of Fe3+ with hydroxyl group in phloroglucinol

    DEFF Research Database (Denmark)

    Wang, Yong; Lin, Xihuang; Shao, Zongze

    2017-01-01

    Phloroglucinol degradation at initial pH from 7.0 to 9.0 has been investigated in Fenton, UV-Fenton and nano-Fe3O4 catalyzed UV-Fenton (Hetero-Fenton). Within the reaction time given in this study (not more than 4 h), 150 mg·L−1 phloroglucinol was completely removed, while there was some...... difference in TOC removal efficiency: about 90% for UV-Fenton, nearly 60% for Fenton and Hetero-Fenton. Increasing initial pH from 7.0 to 9.0, there was an obvious decline in the degradation rate. The average values of H2O2 utilization efficiency were 0.65 ± 0.01 for Fenton, 0.66 ± 0.09 for UV...... important roles in Fenton degradation under neutral and alkaline pH. The result of effect of pollutant content showed phloroglucinol at lower concentrations of 20 and 50 mg·L−1 could still be completely removed by all Fenton-based systems at pH 7.0, however, in Fenton with 20 mg·L−1 phloroglucinol...

  2. On the comparison of the polarisation behaviour of exchange-biased AF/F NiMn/Fe 37Co 48Hf 15 bi-layer and multi-layer films with increased ferromagnetic cut-off frequencies

    Science.gov (United States)

    Seemann, K.; Leiste, H.; Krüger, K.

    2012-03-01

    Antiferromagnetic/ferromagnetic (AF/F) NiMn/Fe37Co48Hf15 films were investigated with respect to their exchange bias, in-plane unidirectional anisotropy, polarisation and high frequency behaviour. After deposition, carried out by r.f. magnetron sputtering, the films were post-annealed for 4 h at 300 °C in a static magnetic field, in order to induce exchange-bias, which results in a unidirectional anisotropy. Dependent on the presence of a bi-layer or multi-layer sandwich structure the films show a different exchange-bias field-ferromagnetic inter-layer thickness behaviour with exchange-bias fields μ0*Heb between 2 and 10 mT. The in-plane uniaxial (single film) or unidirectional anisotropy fields μ0*HUF were between 4 and 18 mT. This results in a significant increase of the cut-off frequency in the GHz range in comparison to a single Fe37Co48Hf15 film, which is shown by frequency-dependent permeability plots. High damping in the imaginary part of the permeability, i.e., high resonance line broadening could be observed for films with high coercivity μ0*Hc of around 7 mT in the easy axis of magnetisation.

  3. 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.

  4. Comparison of Catalytic Activities for Sonocatalytic, Photocatalytic and Sonophotocatalytic Degradation of Methylene Blue in the Presence of Magnetic Fe3O4/CuO/ZnO Nanocomposites

    Science.gov (United States)

    Taufik, Ardiansyah; Tju, Hendry; Saleh, Rosari

    2016-04-01

    Fe3O4/CuO/ZnO nanocomposites with different molar ratio were synthesized using sol-gel method. The as-synthesized samples were characterized by X-ray diffraction (XRD), UV-visible spectroscopy, BET surface area analyszer, and Electron Spin Resonance (ESR). The sonocatalytic-photocatalytic-sonophotocatalytic activity of as-synthesized samples was investigated based on methylene blue degradation. Moreover, the role of active species was investigated using scavenger technique. The results showed that hole plays an important key role in sono-photo-sonophotocatalytic degradation of methylene blue.

  5. Dissolving, trapping and detrapping mechanisms of hydrogen in bcc and fcc transition metals

    Directory of Open Access Journals (Sweden)

    Yu-Wei You

    2013-01-01

    Full Text Available First-principles calculations are performed to investigate the dissolving, trapping and detrapping of H in six bcc (V, Nb, Ta, Cr, Mo, W and six fcc (Ni, Pd, Pt, Cu, Ag, Au metals. We find that the zero-point vibrations do not change the site-preference order of H at interstitial sites in these metals except Pt. One vacancy could trap a maximum of 4 H atoms in Au and Pt, 6 H atoms in V, Nb, Ta, Cr, Ni, Pd, Cu and Ag, and 12 H atoms in Mo and W. The zero-point vibrations never change the maximum number of H atoms trapped in a single vacancy in these metals. By calculating the formation energy of vacancy-H (Vac-Hn complex, the superabundant vacancy in V, Nb, Ta, Pd and Ni is demonstrated to be much more easily formed than in the other metals, which has been found in many metals including Pd, Ni and Nb experimentally. Besides, we find that it is most energetically favorable to form Vac-H1 complex in Pt, Cu, Ag and Au, Vac-H4 in Cr, Mo and W, and Vac-H6 in V, Nb, Ta, Pd and Ni. At last, we examine the detrapping behaviors of H atoms in a single vacancy and find that with the heating rate of 10 K/min a vacancy could accommodate 4, 5 and 6 H atoms in Cr, Mo and W at room temperature, respectively. The detrapping temperatures of all H atoms in a single vacancy in V, Nb, Ta, Ni, Pd, Cu and Ag are below room temperature.

  6. Highly polarized emission in spin resolved photoelectron spectroscopy of alpha-Fe(001)/GaAs(001)

    Energy Technology Data Exchange (ETDEWEB)

    Tobin, James; Yu, Sung Woo; Morton, Simon; Waddill, George; Thompson, Jamie; Neal, James; Spangenberg, Matthais; Shen, T.H.

    2009-05-19

    Highly spin-polarized sources of electrons, Integrated into device design, remain of great interest to the spintronic and magneto-electronic device community Here, the growth of Fe upon GaAs(001) has been studied with photoelectron spectroscopy (PES), including Spin Resolved PES. Despite evidence of atomic level disorder such as intermixing, an over-layer with the spectroscopic signature of alpha-Fe(001), with a bcc real space ordering, Is obtained The results will be discussed in light of the possibility of using such films as a spin-polarized source in device applications.

  7. First-principles calculations of adhesion, bonding and magnetism of the Fe/HfC interface

    Energy Technology Data Exchange (ETDEWEB)

    Si Abdelkader, H., E-mail: hayet.siabdelkader@mail.univ-tlemcen.dz [Laboratoire d' Etude et Prediction des Materiaux, Unite de Recherche Materiaux et Energies Renouvelables. LEPM-URMER. Universite de Tlemcen, Tlemcen 13000 (Algeria); Faraoun, H.I. [Laboratoire d' Etude et Prediction des Materiaux, Unite de Recherche Materiaux et Energies Renouvelables. LEPM-URMER. Universite de Tlemcen, Tlemcen 13000 (Algeria)

    2012-12-15

    First-principles plane-wave pseudopotential calculations of the adhesion, bonding and magnetism of the interface between the ferromagnetic bcc Fe and non-magnetic HfC are performed. The work of adhesion for C- and Hf-site Fe/HfC interfaces is calculated. High adhesion at C-site interface is found and Fe-C polar covalent bonds are formed across the interface. The magnetic moments of Fe atoms at interface are increased in both interfaces. The effect of the magnetism on the electronic structure of Fe/HfC interface is also investigated. It is shown that the change in band of majority-spin leads to enhance the magnetic moment of Fe. - Highlights: Black-Right-Pointing-Pointer Adhesion, electronic and magnetism of Fe(110)/HfC(100) interface are studied. Black-Right-Pointing-Pointer High adhesion at C-site interface is found and Fe-C polar covalent bonds are formed across the interface. Black-Right-Pointing-Pointer The magnetic moments of interfacial Fe atoms are increased in both C-site and Hf-site interfaces.

  8. 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...

  9. 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.

  10. Detection and comparison of reactive oxygen species (ROS) generated by chlorophyllin metal (Fe, Mg and Cu) complexes under ultrasonic and visible-light irradiation.

    Science.gov (United States)

    Wang, Jun; Guo, Yuwei; Gao, Jingqun; Jin, Xudong; Wang, Zhiqiu; Wang, Baoxin; Li, Kai; Li, Ying

    2011-09-01

    In this paper, in order to examine the mechanisms of sonodynamic and photodynamic reactions, the chlorophyllin metal (Chl-M (M=Fe, Mg and Cu)) complexes were irradiated by ultrasound (US) and visible-light (VL), respectively, and the generation of reactive oxygen species (ROS) were detected by the method of Oxidation-Extraction Spectrometry (OES). That is, the 1,5-diphenyl carbazide (DPCI) is oxidized by the generated ROS into 1,5-diphenyl carbazone (DPCO), which can display a various visible absorption around 563 nm wavelength. Besides, some influence parameters on the generation of ROS were also reviewed. The results demonstrated an apparent synergistic effect of Chl-M and ultrasonic or visible-light irradiation for the generation of ROS. Moreover, the quantities of generated ROS increase with the increase of (ultrasonic or visible-light) irradiation time and Chl-M (M=Fe, Mg and Cu) concentration. Finally, several quenchers were used to determine the kind of the generated ROS. It is wished that this paper might offer some valuable references for the study on the sonodynamic therapy (SDT) and photodynamic therapy (PDT) mechanisms and the application of Chl-M in tumor treatment.

  11. Comparison of overbank fines magnetic pollution in the rivers of Czech Republic by using MS/Fe ratio and enrichment factor

    Science.gov (United States)

    Famera, Martin

    2015-04-01

    Martin Famera1, Tereza Novakova3,4, Tomas Matys Grygar3, Jitka Elznicová, Andrea Tipanová1, Ondrej Babek1,2, Martin Chadima5 1Department of Geology, Palacky University, 17. listopadu 1192/12, 771 46 Olomouc, Czech Republic 2Department of Geological Sciences, Masaryk University, Kotlářská 2, 611 37 Brno, Czech Republic 3Institute of Inorganic Chemistry AS CR, v.v.i., 250 68 Rez, Czech Republic 4Charles University in Prague, Faculty of Science, Albertov 6, 128 43 Prague, Czech Republic 5Agico, s.r.o., Jecna 29a, 621 00 Brno, Czech Republic Magnetic susceptibility (MS) normalized to the content of Fe is able to effectively remove the influence of facies (grain-size effect) in determining the background values, as well as Al normalization of heavy metal concentrations. Normalization MS/Fe is also used to determine the contamination of sediments by magnetic particles, using calculation of enrichment factor of magnetic susceptibility in sediments. In our study, we compared the magnetic enrichment of overbank fines of five rivers in Czech Republic (the Ploucnice, the Morava, the Jizera, the Litavka, and the Berounka rivers). Magnetic susceptibility was measured using KLY-2 Kappabridge (Agico, Czech Republic) and mass-specific data were expressed in m3×kg-1. X-ray fluorescence elementary analysis of powdered sediments was performed by ED XRF MiniPal 4.0 (PANalytical, the Netherlands). ED XRF results were calibrated to ppm values using results obtained from selected samples by ICP MS. Compared samples were taken from lithogenic parts of profiles, unaffected by anthropogenic contamination and pedogenetic and reductimorphic processes. Results showed high variability of the measured values. In the Litavka and the Morava River sediments were measured low values of MS (˂150×10-9) at relatively high contents of Fe (20-45 000 ppm). In contrast, lower flow of the Jizera River showed low Fe contents (˂12000 ppm) having MS values in a wide range (70-800×10-9). The Plou

  12. Dependence of phase configurations, microstructures and magnetic properties of iron-nickel (Fe-Ni) alloy nanoribbons on deoxidization temperature in hydrogen

    Science.gov (United States)

    Jing, Panpan; Liu, Mengting; Pu, Yongping; Cui, Yongfei; Wang, Zhuo; Wang, Jianbo; Liu, Qingfang

    2016-11-01

    Iron-nickel (Fe-Ni) alloy nanoribbons were reported for the first time by deoxidizing NiFe2O4 nanoribbons, which were synthesized through a handy route of electrospinning followed by air-annealing at 450 °C, in hydrogen (H2) at different temperatures. It was demonstrated that the phase configurations, microstructures and magnetic properties of the as-deoxidized samples closely depended upon the deoxidization temperature. The spinel NiFe2O4 ferrite of the precursor nanoribbons were firstly deoxidized into the body-centered cubic (bcc) Fe-Ni alloy and then transformed into the face-centered cubic (fcc) Fe-Ni alloy of the deoxidized samples with the temperature increasing. When the deoxidization temperature was in the range of 300 ~ 500 °C, although each sample possessed its respective morphology feature, all of them completely reserved the ribbon-like structures. When it was further increased to 600 °C, the nanoribbons were evolved completely into the fcc Fe-Ni alloy nanochains. Additionally, all samples exhibited typical ferromagnetism. The saturation magnetization (Ms) firstly increased, then decreased, and finally increased with increasing the deoxidization temperature, while the coercivity (Hc) decreased monotonously firstly and then basically stayed unchanged. The largest Ms (~145.7 emu·g-1) and the moderate Hc (~132 Oe) were obtained for the Fe-Ni alloy nanoribbons with a mixed configuration of bcc and fcc phases.

  13. 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.

  14. Comparison of the Molecular Interaction Volume Model with the Unified Interaction Parameter Formalism in the Fe-Cr-Ni Liquid Alloys at 1873 K

    Institute of Scientific and Technical Information of China (English)

    Dongping TAO

    2006-01-01

    The molecular interaction volume model (MIVM) for a general ternary system was deduced in detail for further clarifying and understanding its general multicomponent expression. Both MIVM and the unified interaction parameterformalism (UIPF) can be used to predict the activities of solutes and solvents in the Fe-Cr-Ni liquid alloys. But the former employs only the infinite dilute activity coefficients, and the later is not applicable without the dilute binary and ternary interaction parameters. MIVM has a certain physical meaning from the viewpoint of statistical thermodynamics, so it is an alternative for the estimation of activity coefficients of the solutes and solvents in a dilute or finite concentration metal solution where the interaction parameters are absent or their accuracies are questionable.

  15. Synthesis and hydrogen sorption properties of TiV{sub (2−x)}Mn{sub x} BCC alloys

    Energy Technology Data Exchange (ETDEWEB)

    Bibienne, Thomas; Tousignant, Manuel [Hydrogen Research Institute, Université du Québec à Trois-Rivières, 3351 Boulevard des Forges, Trois-Rivières, Québec (Canada); Bobet, Jean-Louis [Institut de Chimie de la Matière Condensée de Bordeaux, 87 Avenue du Dr Schweitzer, 33600 Pessac (France); Huot, Jacques, E-mail: jacques.huot@uqtr.ca [Hydrogen Research Institute, Université du Québec à Trois-Rivières, 3351 Boulevard des Forges, Trois-Rivières, Québec (Canada)

    2015-03-05

    Highlights: • New activation process was investigated for TiV{sub 2−x}Mn{sub x} samples (0.2 ⩽ x ⩽ 0.9). • Samples crystallize with a BCC structure and turn into FCC upon hydrogenation. • Samples activated with new activation process absorb up to 3.4 wt.% of hydrogen. - Abstract: We report here the effect of activation process of TiV{sub 2−x}Mn{sub x} samples (x = 0.2, 0.4, 0.6, 0.8 , 0.9). Crystal structures are investigated for the as-cast, hydrogenated and desorbed states. The as-cast samples crystallise with a Body Centered Cubic (BCC) structure, and the lattice parameter decreases as x increases in the TiV{sub 2−x}Mn{sub x} series. Upon hydrogenation, the BCC structure expands and turns into a Body Centered Tetragonal (BCT) structure for the monohydride phase and into a Face Centered Cubic (FCC) for the dihydride phase. Pressure–Composition-Isotherms (P–C–I) measurements were performed to study the thermodynamic of TiV{sub 2−x}Mn{sub x} alloys and their hydrogen capacities. The maximum hydrogen uptake is observed for TiV{sub 1.2}Mn{sub 0.8} composition, which store 3.4 wt.% of hydrogen at 100 °C. The effect of a new activation process on the hydrogen storage capacities of these alloys is discussed.

  16. 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.

  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...

  18. 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.

  19. Residence in biofilms allows Burkholderia cepacia complex (Bcc) bacteria to evade the antimicrobial activities of neutrophil-like dHL60 cells.

    Science.gov (United States)

    Murphy, Mark P; Caraher, Emma

    2015-11-01

    Bacteria of the Burkholderia cepacia complex (Bcc) persist in the airways of people with cystic fibrosis (CF) despite the continuous recruitment of neutrophils. Most members of Bcc are multidrug resistant and can form biofilms. As such, we sought to investigate whether biofilm formation plays a role in protecting Bcc bacteria from neutrophils. Using the neutrophil-like, differentiated cell line, dHL60, we have shown for the first time that Bcc biofilms are enhanced in the presence of these cells. Biofilm biomass was greater following culture in the presence of dHL60 cells than in their absence, likely the result of incorporating dHL60 cellular debris into the biofilm. Moreover, we have demonstrated that mature biofilms (cultured for up to 72 h) induced necrosis in the cells. Established biofilms also acted as a barrier to the migration of the cells and masked the bacteria from being recognized by the cells; dHL60 cells expressed less IL-8 mRNA and secreted significantly less IL-8 when cultured in the presence of biofilms, with respect to planktonic bacteria. Our findings provide evidence that biofilm formation can, at least partly, enable the persistence of Bcc bacteria in the CF airway and emphasize a requirement for anti-biofilm therapeutics.

  20. Residence in biofilms allows Burkholderia cepacia complex (Bcc) bacteria to evade the antimicrobial activities of neutrophil-like dHL60 cells

    Science.gov (United States)

    Murphy, Mark P.; Caraher, Emma

    2015-01-01

    Bacteria of the Burkholderia cepacia complex (Bcc) persist in the airways of people with cystic fibrosis (CF) despite the continuous recruitment of neutrophils. Most members of Bcc are multidrug resistant and can form biofilms. As such, we sought to investigate whether biofilm formation plays a role in protecting Bcc bacteria from neutrophils. Using the neutrophil-like, differentiated cell line, dHL60, we have shown for the first time that Bcc biofilms are enhanced in the presence of these cells. Biofilm biomass was greater following culture in the presence of dHL60 cells than in their absence, likely the result of incorporating dHL60 cellular debris into the biofilm. Moreover, we have demonstrated that mature biofilms (cultured for up to 72 h) induced necrosis in the cells. Established biofilms also acted as a barrier to the migration of the cells and masked the bacteria from being recognized by the cells; dHL60 cells expressed less IL-8 mRNA and secreted significantly less IL-8 when cultured in the presence of biofilms, with respect to planktonic bacteria. Our findings provide evidence that biofilm formation can, at least partly, enable the persistence of Bcc bacteria in the CF airway and emphasize a requirement for anti-biofilm therapeutics. PMID:26371179

  1. The Physical Foundation of the Quark Model the Quark Model as an approximation of the BCC Model

    CERN Document Server

    Xu, J L

    2001-01-01

    From the Dirac sea concept, the BCC model infers that the quarks u and d constitute a body center cubic quark lattice in the vacuum; when a quark $q^*$ is excited from the vacuum, the nearest primitive cell u' and d' is accompanying excited by the quark $q^*$. Using the energy band theory, the model deduces the quantum numbers (I, S, C, b, and Q) and the masses of all quarks using a united mass formula. Then, it shows that the system of} 3 excited quarks ($q^*u'd'

  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. Aproximacion por simulacion ab-initio a la fragilizacion por hidrogeno en una red de hierro bcc

    OpenAIRE

    Sánchez, Javier; Andres, P.L. de; Fullea, J., Linares, P.,; Andrade, C

    2008-01-01

    La fragilización por hidrógeno es una de las causas más frecuentes de fallo en estructuras sometidas a esfuerzos mecánicos. Los aceros de alta resistencia empleados en estas estructuras se componen de una matriz ferrítica, o lo que es lo mismo, de una estructura de hierro cúbica centrada en el cuerpo (BCC). Utilizando cálculos mecano-cuánticos de primeros principios hemos estudiado la interacción del hidrógeno con la red cúbica centrada en el cuerpo del hierro. El hidrógeno intersticial ...

  4. A Study of Diffusivity in the BCC Solid Solution of Nb-Al and Nb-Ti-Al System

    Science.gov (United States)

    1990-01-01

    A STUDY OF DIFFUSIVITY IN THE BCC SOLID SOLUTION OF Nb-Al AND Nb-Ti-Al SYSTEM P DTIC ELECTE NOV 3o01993 A- J.BY JOSE GUADALUPE LUIS RUIZ APARICIO A...analysis was employed for the evaluation of composition profiles in all the diffusion couples. Tne interdiffusion coefficient for the 0 solid solution of Nb...system suggest that Ti is the fastest element in the J0 solid solution . Qualitatively the penetration tendencies correlate with the melting point of

  5. 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.

  6. 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.

  7. 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.

  8. First principles calculation of L2{sub 1}+A2 coherent equilibria in the Fe-Al-Ti system

    Energy Technology Data Exchange (ETDEWEB)

    Alonso, Paula R., E-mail: pralonso@cnea.gov.a [Departamento de Materiales (GIDAT-CAC), Comision Nacional de Energia Atomica, Avda. General Paz 1499, B1650KNA San Martin, Pcia. Buenos Aires (Argentina); Instituto Sabato, Universidad Nacional de San Martin, Avda. General Paz 1499, B1650KNA San Martin, Pcia. Buenos Aires (Argentina); Gargano, Pablo H. [Departamento de Materiales (GIDAT-CAC), Comision Nacional de Energia Atomica, Avda. General Paz 1499, B1650KNA San Martin, Pcia. Buenos Aires (Argentina); Instituto Sabato, Universidad Nacional de San Martin, Avda. General Paz 1499, B1650KNA San Martin, Pcia. Buenos Aires (Argentina); Ramirez-Caballero, Gustavo E.; Balbuena, Perla B. [Department of Chemical Engineering, Texas A and M University, College Station, TX 77843 (United States); Rubiolo, Gerardo H. [Departamento de Materiales (GIDAT-CAC), Comision Nacional de Energia Atomica, Avda. General Paz 1499, B1650KNA San Martin, Pcia. Buenos Aires (Argentina); Instituto Sabato, Universidad Nacional de San Martin, Avda. General Paz 1499, B1650KNA San Martin, Pcia. Buenos Aires (Argentina); Consejo Nacional de Investigaciones Cientificas y Tecnologicas (CONICET), Avda Rivadavia 1917, C1033AAJ Ciudad Autonoma de Buenos Aires (Argentina)

    2009-10-01

    By combining first-principles density functional total energy calculations and statistical mechanics the ground state and the phase equilibria at finite temperatures of the ternary system Fe-Al-Ti have been investigated. Total energy calculations have been performed by means of the Wien 2k code to establish the ground state energetic. A cluster expansion method was therewith used to describe solid solutions. At several chosen finite temperatures the cluster variation method in the irregular tetrahedron approximation was employed in order to calculate the iron rich ternary bcc equilibria. It is confirmed that there are two kinds of phase separations of the bcc phase, A2+L2{sub 1} and B2+L2{sub 1}.

  9. A GENERAL CRYSTALLOGRAPHIC MODEL OF fcc/bcc(bct) MARTENSITIC NUCLEATION AND GROWTH IN STEELS%钢中fcc/bcc(bct)马氏体形核与长大的一种晶体学模型

    Institute of Scientific and Technical Information of China (English)

    杨金波; 杨志刚; 邱冬; 张文征; 张弛; 白秉哲; 方鸿生

    2005-01-01

    将不变线理论和O点阵理论应用于fcc/bcc(bct)马氏体相变的可滑移生长界面的设计,建立了马氏体形核与长大的晶体学模型.通过模型分析表明:fcc/bcc(bct)马氏体形核与长大过程是通过(121)fcc型择优界面推移进行的,界面上的错配位错可以完成马氏体晶体学唯象理论(PTMC)要求的点阵不变变形(LID),但LID要稍滞后于界面迁移,即在马氏体形核与长大过程中推移界面新相一侧存在一未发生LID的新相薄区;当相变温度达到马氏体相变点Ms时,母相奥氏体与这一薄区的晶格常数比为√3/2,这一几何条件和Olson-Cohen形核模型中要求扩展位错层错区界面能γ≤0是等价的.

  10. 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.

  11. Properties of He clustering in α-Fe grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Lei, E-mail: zhang_lei@iapcm.ac.cn [CEA, DEN, Service de Recherches de Métallurgie Physique, F-91191 Gif-sur-Yvette (France); Department of Physics, Beihang University, Beijing 100191 (China); Fu, Chu-Chun, E-mail: chuchun.fu@cea.fr [CEA, DEN, Service de Recherches de Métallurgie Physique, F-91191 Gif-sur-Yvette (France); Hayward, Erin [CEA, DEN, Service de Recherches de Métallurgie Physique, F-91191 Gif-sur-Yvette (France); Lu, Guang-Hong [Department of Physics, Beihang University, Beijing 100191 (China)

    2015-04-15

    Classical molecular dynamics and density functional theory calculations are performed to study the impact of two distinct Fe grain boundaries (GBs) on the clustering properties of helium (He) and the possible He effect on GB decohesion. Several He concentrations are considered. Common properties of He clustering are found for the both GBs, which are visibly different from the bcc bulk. In particular, He clusters in the GBs are always elongated in the directions parallel to the interface and contracted in the direction normal to the GB plane, while they are isotropic in the bcc bulk. When the He number in the clusters is sufficiently large, the strong local pressure promotes the occurrence of loop punching, which is easier to trigger in the GBs than in the bulk, resulting in a lower He-to-vacancy ratio in the GB clusters. The emitted self-interstitial atoms (SIAs) can more easily dissociate from the clusters in the GBs than in the bulk, leading to relatively lower local pressures around the clusters in the GBs, and facilitating the clusters growth. He is found to decrease GB cohesion, and the embrittling effect of He increases with its concentration. But interestingly, this effect decreases with He clustering. The present findings are fully compatible with existing experimental evidence, for instance, for a stronger GB embrittlement due to He at rather low temperatures than at higher temperatures.

  12. Resolving the phase structure of nonstoichiometric Co2FeGa Heusler nanoparticles

    Science.gov (United States)

    Wang, Changhai; Casper, Frederick; Guo, Yanzhi; Gasi, Teuta; Ksenofontov, Vadim; Balke, Benjamin; Fecher, Gerhard H.; Felser, Claudia; Hwu, Yeu-Kuang; Lee, Jey-Jau

    2012-12-01

    Heusler nanocrystals, i.e., Heusler compounds with dimensions in nanometer range are promising materials for next-generation spin-related devices. Recently, we have developed a chemical approach to prepare L21 ordered Heusler nanoparticles and characterized their size-related structure and magnetic properties. In this work, effect of precursor composition is investigated in terms of their importance in controlling the phase structure of Co2FeGa nanoparticles. The formation of the L21 ordered Co2FeGa phase is evidenced by combining X-ray diffraction (XRD) and extended X-ray absorption fine structure (EXAFS) spectroscopy and Mössbauer spectroscopy measurements. From XRD, precursor compositions of low Co and high Fe are associated with decreasing amounts and even disappearance of fcc Co and fcc Fe impurities. We also find that, even though the XRD data indicate only pure Co2FeGa phase in sample with excess Fe, EXAFS and Mössbauer spectroscopy data unambiguously reveal the co-existence of bcc Fe with Co2FeGa main phase.

  13. 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.

  14. 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.

  15. Nanocrystallization and martensitic transformation in Fe-23.4Mn-6.5Si-5.1Cr (wt.%) alloy by surface mechanical attrition treatment

    Energy Technology Data Exchange (ETDEWEB)

    Wen Chunsheng; Li Wei [School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200030 (China); Rong Yonghua [School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200030 (China)], E-mail: yhrong@sjtu.edu.cn

    2008-05-25

    Nanocrystalline grains can be obtained in the surface layer of an Fe-23.4Mn-6.5Si-5.1Cr (wt.%) alloy with low stacking-fault energy through surface mechanical attrition treatment, accompanying three kinds of strain-induced martensitic transformations. The microstructure of the surface layer was investigated using optical microscopy, X-ray diffraction and transmission electron microscopy. The results indicate the majority of {alpha} martensites can be formed directly from the original matrix ({gamma}, fcc), instead of forming at intersections of strain-induced {epsilon} martensites in {gamma} matrix grains. The nanocrystallization of grains has three approaches: both the intersection of strain-induced {epsilon}(hcp) martensites and the formation of strain-induced {alpha}(bcc) martensites from austenite lead to refinement of austenite grains, and the martensitic transformation from {epsilon}(hcp) to {alpha}(bcc) makes the grain sizes of the product {alpha}(bcc) smaller than those of {epsilon}(hcp). The strain-induced {alpha}(bcc) martensites formed from both austenite matrix and {epsilon}(hcp) martensites undergo evolution from dislocation tangles, low angle grain boundaries to large angle grain boundaries.

  16. Enhanced magnetocrystalline anisotropy of Fe30Co70 nanowires by Cu additives and annealing

    Science.gov (United States)

    Palmero, Ester M.; Salikhov, Ruslan; Wiedwald, Ulf; Bran, Cristina; Spasova, Marina; Vázquez, Manuel; Farle, Michael

    2016-09-01

    The use of 3d transition metal-based magnetic nanowires (NWs) for permanent magnet applications requires large magnetocrystalline anisotropy energy (MAE), which in combination with the NWs’ magnetic shape anisotropy yields magnetic hardening and an enhancement of the magnetic energy product. Here, we report on the significant increase in MAE by 125 kJ m-3 in Fe30Co70 NWs with diameters of 20-150 nm embedded in anodic aluminum oxide templates by adding 5 at.% Cu and subsequent annealing at 900 K. Ferromagnetic resonance (FMR) reveals that this enhancement of MAE is twice as large as the enhancement of MAE in annealed, but undoped NWs. X-ray diffraction (XRD) analysis suggests that upon annealing the immiscible Cu in FeCo NWs causes a crystal reorientation with respect to the NW axis with a considerable distortion of the bcc FeCo lattice. This strain is most likely the origin of the strongly enhanced MAE.

  17. 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.

  18. Structure and phase transformations in Fe-Ni-Mn alloys nanostructured by mechanical alloying

    Energy Technology Data Exchange (ETDEWEB)

    Pustov, L.Yu., E-mail: pustov@mail.r [Moscow State Institute of Steel and Alloys, Leninsky prosp. 4, Moscow 119049 (Russian Federation); Tcherdyntsev, V.V.; Abdulhalikov, Sh.M.; Kaloshkin, S.D.; Shelekhov, E.V. [Moscow State Institute of Steel and Alloys, Leninsky prosp. 4, Moscow 119049 (Russian Federation); Estrin, E.I. [Central Research Inst. of Ferrous Metallurgy, 2nd Baumanskaya st, 9/23, Moscow 107005 (Russian Federation); Baldokhin, Yu.V. [Institute of Chemical Physics, Russian Academy of Sciences, Kosygina str., 4, Moscow 117334 (Russian Federation)

    2009-08-26

    Ternary Fe{sub 86}Ni{sub x}Mn{sub 14-x} alloys, where x = 0, 2, 4, 6, 8, 10, 12, 14, 16 at.%, were prepared by the mechanical alloying (MA) of elemental powders in a high-energy planetary ball mill. X-ray diffraction analysis and Moessbauer spectroscopy were used to investigate the structure and phase composition of samples. Thermo-magnetic measurements were used to study the phase transformation temperatures. The MA results in the formation of bcc alpha-Fe and fcc gamma-Fe based solid solutions, the hcp phase was not observed after MA. As-milled alloys were annealed with further cooling to ambient or liquid nitrogen temperatures. A significant decrease in martensitic points for the MA alloys was observed that was attributed to the nanocrystalline structure formation.

  19. Microstructure and mechanical properties of Ni and Fe-base boride-dispersion-strengthened microcrystalline alloys

    Energy Technology Data Exchange (ETDEWEB)

    Wade, C.S.; Park, H.G.; Hoagland, R.G. (Ohio State Univ., Columbus (USA))

    This paper considers the relation between microstructure and mechanical properties of two Ni-base and two Fe-base Boride-Dispersion-Strengthened Microcrystalline (BDSM) alloys. In these very fine grained materials the borides were primarily Cr, Mo, and MoFe in a fcc matrix in three of the alloys, and a bcc in one of the Fe-base alloys. Strength data and resistance to stress corrosion cracking are reported and, in the latter case, extraordinary resistance to SCC in NaCl, Na{sub 2}S{sub 2}O{sub 3} and boiling MgCl{sub 2} environments was observed in every case. The fcc BDSM alloys also demonstrated excellent thermal stability in terms of strength and fracture roughness up to 1000 C. The bcc alloy suffered severe loss of toughness. The fracture mode involved ductile rupture in all alloys and they display a reasonably linear correlation between K{sub Ic} and the square root of particle spacing.

  20. Some aspects of thermally induced martensite in Fe-30% Ni-5% Cu alloy

    Energy Technology Data Exchange (ETDEWEB)

    Guener, M. [Department of Physics, Faculty of Science and Arts, University of Kirikkale, 71450 Yahsihan, Kirikkale (Turkey)]. E-mail: martensite@email.com; Gueler, E. [Department of Physics, Faculty of Science and Arts, University of Hitit, 19030, Corum (Turkey); Yasar, E. [Department of Physics, Faculty of Science and Arts, University of Kirikkale, 71450 Yahsihan, Kirikkale (Turkey); Aktas, H. [Department of Physics, Faculty of Science and Arts, University of Kirikkale, 71450 Yahsihan, Kirikkale (Turkey)

    2007-05-31

    Kinetical, morphological, crystallographical and several thermal properties of thermally induced martensite in the austenite phase of Fe-30% Ni-5% Cu alloy were investigated. Scanning electron microscope (SEM), transmission electron microscope (TEM) and differential scanning calorimetry (DSC) techniques were used during study. Kinetics of the transformation was found to be as athermal type. SEM and TEM observations revealed {alpha}' (BCC) martensite formation in the austenite phase of alloy by thermal effect. These thermally induced {alpha}' martensites exhibited a thin plate-like morphology with twinnings.

  1. ExPeriment on structural stability of AlCrFeNiTi high entroPy alloy%AlCrFeNiTi高熵合金结构稳定性的探索

    Institute of Scientific and Technical Information of China (English)

    农智升; 李宏宇; 朱景川

    2016-01-01

    为了探索高熵合金相结构的稳定性,将二元合金Sutton-Chen多体势扩展到适用于Al-Cr-Fe-Ni-Ti系多元合金的相互作用势,并用于研究AlCrFeNiTi五元系高熵合金在不同温度下的原子迁移能力以及结构稳定性。最后通过实验分析了铸态AlCrFeNiTi高熵合金的相组成,并与理论计算结果进行对比。结果表明:体心结构的AlCrFeNiTi高熵合金结构稳定性比面心结构的高,体心结构将优先于面心结构在合金中形成。实验制备的铸态AlCrFeNiTi高熵合金为简单体心结构,计算结果与实验结果吻合较好。%In order to explore the structural stability of high entropy alloy,the application of Sutton-Chen multibody potential for binary alloy was extended to Al-Cr-Fe-Ni-Ti system multi-element alloys. The atomic migration ability and structural stability of AlCrFeNiTi high entropy alloy under different temperatures were investigated by using these interaction potentials. The structures of as-cast AlCrFeNiTi high entropy alloy were also analyzed by the experimental method and the results were compared with those of calculation. The results show that the AlCrFeNiTi with a body centered cubic( BCC)structure presents a higher structural sta-bility than that of face centered cubic structure,and the alloy with BCC structure would be formed easily. In addition,there are two BCC structures formed in the as-cast AlCrFeNiTi high entropy alloy prepared by the experiment,which is consistent with the calculated results.

  2. 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.

  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. Structure analysis of Ni thin films epitaxially grown on bcc metal underlayers formed on MgO(100 substrates

    Directory of Open Access Journals (Sweden)

    Futamoto Masaaki

    2013-01-01

    Full Text Available Ni thin films are prepared on Cr, V, and Nb underlayers with bcc structure formed on MgO(100 single-crystal substrates by molecular beam epitaxy. The growth behavior and the crystallographic properties are investigated by in-situ reflection high-energy electron diffraction and pole-figure X-ray diffraction. Cr(100 and V(100 single-crystal underlayers grow epitaxially on the substrates, whereas an Nb epitaxial_underlayer consisting of two bcc(110 variants is formed on the MgO(100 substrate. Metastable crystals nucleate on the Cr and the V underlayers, where the metastable hcp structure is stabilized through heteroepitaxial growth. With increasing the film thickness, the hcp structure starts to transform into more stable fcc structure by atomic displacement parallel to the hcp(0001 close-packed plane. The resulting films are consisting of mixtures of hcp and fcc crystals. On the other hand, only the formation of fcc crystal is recognized for the Ni film grown on Nb(110 underlayer.

  5. Moessbauer comparative study of Fe-Si (3.5 wt%) alloys produced by melting and by mechanical alloying

    Energy Technology Data Exchange (ETDEWEB)

    Sanchez Sthepa, H.; Fajardo, M.; Perez Alcazar, G.A. [Universidad del Valle, A.A, Departamento de Materiales (Colombia)

    1999-11-15

    Moessbauer spectroscopy and X-ray diffraction measurements were done on Fe-Si (3.5 wt%) alloys produced by melting and by mechanical alloying during 15, 30, 50 and 75 milling hours from over 99% purity powders. The Moessbauer spectra were fitted using hyperfine field distribution and it was obtained for all the samples in three ferromagnetic sites with fields of 27, 30 and 33 T for the mechanical alloyed samples and 26.8, 30.13 and 32.83 T for the commercial sample. These three sites are attributed to the pure Fe, Fe with one Si in the next near neighbor (nnn) and Fe with two Si in the nnn. As the milling time increases, the mean field increases too. X-ray diffraction measurement shows that all the samples are BCC, with a lattice parameter that increases with the milling time. These lattice parameters are bigger than that of the commercial alloy.

  6. Three different consecutive manifestations of morphoeic BCC in the same patient: presenting first as ectropion, then entropion, and finally medial canthal dystopia with epicanthus inversus.

    Science.gov (United States)

    Baker, H E; Berry-Brincat, A; Zaki, I; Cheung, D

    2008-01-01

    Morpheaform basal cell carcinoma (BCC) can cause diagnostic difficulty due to an atypical clinical presentation. Successful treatment requires a high index of clinical suspicion together with an early confirmatory biopsy. We present the case of an 81-year-old lady with a delayed diagnosis of morphoeic BCC due to an unusual presentation of evolving lid malposition, and we highlight the limitations of a punch biopsy in diagnosing atypical lesions. An appropriate biopsy technique is vital, with consideration for repeat biopsies when necessary, especially if the clinical picture is changing over time.

  7. Magnetic Properties and Microstructure of FeOx/Fe/FePt and FeOx/FePt Films

    Directory of Open Access Journals (Sweden)

    Jai-Lin Tsai

    2013-01-01

    Full Text Available The Fe(6 nm/FePt film with perpendicular magnetization was deposited on the glass substrate. To study the oxygen diffusion effect on the coupling of Fe/FePt bilayer, the plasma oxidation with 0.5~7% oxygen flow ratio was performed during sputtered part of Fe layer and formed the FeOx(3 nm/Fe(3 nm/FePt trilayer. Two-step magnetic hysteresis loops were found in trilayer with oxygen flow ratio above 1%. The magnetization in FeOx and Fe/FePt layers was decoupled. The moments in FeOx layer were first reversed and followed by coupled Fe/FePt bilayer. The trilayer was annealed again at 500°C and 800°C for 3 minutes. When the FeOx(3 nm/Fe(3 nm/FePt trilayer was annealed at 500°C, the layers structure was changed to FeOx(6 nm/FePt bilayer due to oxygen diffusion. The hard-magnetic FeOx(6 nm/FePt film was coupled with single switching field. The FeOx/(disordered FePt layer structure was observed with further annealing at 800°C and presented soft-magnetic loop. In summary, the coupling between soft-magnetic Fe, FeOx layer, and hard-magnetic L10 FePt layer can be controlled by the oxygen diffusion behavior, and the oxidation of Fe layer was tuned by the annealing temperature. The ordered L10 FePt layer was deteriorated by oxygen and became disordered FePt when the annealed temperature was up to 800°C.

  8. Experimental bond critical point and local energy density properties determined for Mn-O, Fe-O, and Co-O bonded interactions for tephroite, Mn2SiO4, fayalite, Fe2SiO4, and Co2SiO4 olivine and selected organic metal complexes: comparison with properties calculated for non-transition and transition metal M-O bonded interactions for silicates and oxides.

    Science.gov (United States)

    Gibbs, G V; Downs, R T; Cox, D F; Rosso, K M; Ross, N L; Kirfel, A; Lippmann, T; Morgenroth, W; Crawford, T D

    2008-09-18

    Bond critical point (bcp) and local energy density properties for the electron density (ED) distributions, calculated with first-principle quantum mechanical methods for divalent transition metal Mn-, Co-, and Fe-containing silicates and oxides are compared with experimental model ED properties for tephroite, Mn 2SiO 4, fayalite, Fe 2SiO 4, and Co 2SiO 4 olivine, each determined with high-energy synchrotron single-crystal X-ray diffraction data. Trends between the experimental bond lengths, R(M-O), (M = Mn, Fe, Co), and the calculated bcp properties are comparable with those observed for non-transition M-O bonded interactions. The bcp properties, local total energy density, H( r c), and bond length trends determined for the Mn-O, Co-O, and Fe-O interactions are also comparable. A comparison is also made with model experimental bcp properties determined for several Mn-O, Fe-O, and Co-O bonded interactions for selected organometallic complexes and several oxides. Despite the complexities of the structures of the organometallic complexes, the agreement between the calculated and model experimental bcp properties is fair to good in several cases. The G( r c)/rho( r c) versus R(M-O) trends established for non-transition metal M-O bonded interactions hold for the transition metal M-O bonded interactions with G( r c)/rho( r c) increasing in value as H( r c) becomes progressively more negative in value, indicating an increasing shared character of the interaction as G( r c)/rho( r c) increases in value. As observed for the non-transition metal M-O bonded interactions, the Laplacian, nabla (2)rho( r c), increases in value as rho( r c) increases and as H( r c) decreases and becomes progressive more negative in value. The Mn-O, Fe-O, and Co-O bonded interactions are indicated to be of intermediate character with a substantial component of closed-shell character compared with Fe-S and Ni-S bonded interactions, which show greater shared character based on the | V( r c)|/ G( r c

  9. Microstructure and solidification behavior of multicomponent CoCrCu{sub x}FeMoNi high-entropy alloys

    Energy Technology Data Exchange (ETDEWEB)

    Wu, P.H. [School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang, Jiangsu 212003 (China); Liu, N., E-mail: lnlynn@126.com [School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang, Jiangsu 212003 (China); Yang, W. [School of Aeronautical Manufacturing Engineering, Nanchang Hangkong University, Nanchang, Jiangxi 330063 (China); Zhu, Z.X. [School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang, Jiangsu 212003 (China); Lu, Y.P. [School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024 (China); Wang, X.J. [School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang, Jiangsu 212003 (China)

    2015-08-26

    (Fe, Co, Ni) rich dendrites nucleate primarily in CoCrFeMoNi and CoCrCu{sub 0.1}FeMoNi alloys, followed by peritetic and eutectic reactions. The quasi-peritectic reaction occurs between the primary Mo-rich dendrites and liquids in the CoCrCu{sub 0.3}FeMoNi melts, and transfers to a eutectic coupled-growth at the edge of the quasi-peritectic structure. Subsequently, eutectic reaction happens in the remnant liquids. Liquid-phase separations have occurred in CoCrCu{sub x}FeMoNi alloys when x≥0.5. Meanwhile, some nanoscale precipitates are obtained in the Cu-rich region. Two crystal structures, FCC and BCC, are identified in CoCrCu{sub x}FeMoNi high entropy alloys. Amazingly, a pretty high plastic strain (51.6%) is achieved in CoCrCu{sub 0.1}FeMoNi alloy when the compressive strength reaches to 3012 Mpa. With the increase of Cu content, atomic size difference (ΔR) and electro-negativity difference (ΔX) decrease while valence electron concentration (VEC), mixing enthalpy (ΔH) and mixing entropy (ΔS) increase. Consequently, the valence electron concentration (VEC) values range for the formation of mixture of FCC and BCC structures can be enlarged to 6.87–8.35 based on the study of this paper. It is the positive enthalpies of mixing that causes the liquid-phase separation in CoCrCu{sub x}FeMoNi high entropy alloys.

  10. 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.

  11. Study on the Diffraction Patterns of α"-Fe16N2 with Jack-1 and Jack-2 Structural Parameters

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Two body centered tetragonal (bct) crystal structures of α"-Fe16N2 with x=0.25, z=0.3125 (Jack-1) and x=0.222, z=0.306 (Jack-2) respectively, were analyzed theoretically with EMS software package. The simulation of diffraction patterns indicates that both diffraction patterns of the same axis in these two structures obey bcc extinction rule. The conclusion is also obtained from the analyses of the diffracted waves, α"-Fe16N2 precipitates in the diffusion layer of ion-nitrided α-iron have been studied with transmission electron microscope (TEM). We have distinctly observed the electron diffraction patterns of α"-Fe16N2 in [100], [111], [110], [011], [210], [021], [311], [ll3], [331] and [133] zone axes with perfect symmetry, which indicate the parallel orientation relationship with α matrix: α"//α' {100}α"// {100}α. The analyses of diffraction patterns, which obey bcc extinction rule, verify the bct structure of α"-Fe16N2 discovered by X-ray diffraction.

  12. 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.

  13. 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.

  14. Structural Characterization and Ordering Transformation of Mechanically Alloyed Nanocrystalline Fe-28Al Powder

    Directory of Open Access Journals (Sweden)

    Lima Amiri Talischi

    2016-12-01

    Full Text Available The synthesis of nanocrystalline Fe3Al powder by mechanical alloying as well as the structural ordering of the synthesized Fe3Al particles during the subsequent thermal analysis were investigated. Mechanical alloying was performed up to 100 hours using a planetary ball mill apparatus with rotational speed of 300 rpm under argon atmosphere at ambient temperature. The synthesized powders were characterized using X-ray diffraction, SEM observations and differential scanning calorimetry (DSC. The results show that the A2-type Fe3Al with disordered bcc structure is only formed after 70 hours milling. The corresponding lattice strain, mean crystallite and particle sizes for the 70 hours milled Fe3Al powder were determined as 2.5%, 10 and 500 nm, respectively. The subsequent heating during DSC causes a DO3-type Fe3Al ordering in 70 and 100 hours milled powders, however in 40 hours milled powder it only assists for the formation of disordered solid solution. Longer milling time induces a large amount of lattice strain in Fe3Al powder particles and consequently facilitates the atomic diffusion thus decreases the activation energy of ordering. The activation energy for ordering transformation of 100 hours Fe3Al milled powder was calculated as 152.1 kJ/mole which is about 4 kJ/mole lower than that for 70 hours milled powder.

  15. Magnetic properties of nanostructured Fe{sub 92}P{sub 8} powder mixture

    Energy Technology Data Exchange (ETDEWEB)

    Bensalem, R. [Laboratoire de Magnetisme et de Spectroscopie des Solides, Departement de Physique, Faculte des Sciences, Universite de Annaba, B.P. 12 (23000) Annaba (Algeria)], E-mail: rachid_bensalem06@yahoo.fr; Tebib, W.; Alleg, S. [Laboratoire de Magnetisme et de Spectroscopie des Solides, Departement de Physique, Faculte des Sciences, Universite de Annaba, B.P. 12 (23000) Annaba (Algeria); Sunol, J.J. [Dep. De fisica, Universitat de Girona, Campus de Montilivi, Girona 17017 (Spain); Bessais, L. [CNRS-Laboratoire de Chimie Metallurgique des Terres Rares-Groupe des Laboratoires de Thiais, 2-8 Rue Henri Durant, Thiais Cedex 94320 (France); Greneche, J.M. [Laboratoire de Physique de l' Etat Condense, UMR CNRS 6087, Universite du Maine, Le Mans Cedex 72085 (France)

    2009-03-05

    Structural and magnetic properties of nanostructured Fe{sub 92}P{sub 8} (wt.%) powder mixture prepared by mechanical alloying were investigated by X-ray diffraction (XRD), Moessbauer spectrometry and magnetic measurements. The crystallite sizes were found to decrease with milling time to the nanometer scale (6-14 nm). Milling for 21 h gives rise to a mixture of: (i) a two-bcc {alpha}-Fe structure with the same lattice parameter but different microstructural (crystallite size, microstrain) and hyperfine parameters (magnetic field, isomer shift), (ii) Fe{sub 3}P nanophase and (iii) a small amount of a paramagnetic FeP phosphide phase, not exceeding 2%. Furthermore, the temperature dependence of the magnetic susceptibility measurement reveals the presence of two magnetic phases with different Curie temperatures, Tc{sub 1} and Tc{sub 2}. One Curie temperature is nearly constant (Tc{sub 1} = 867 K) during the milling process, while the other one (Tc{sub 2}) is milling time dependent. Annealing at a temperature of 210 deg. C for half an hour leads to the formation of the FeP phosphide in addition to an {alpha}-Fe(P) solid solution and the Fe{sub 3}P nanophase.

  16. 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.

  17. First principles determination of the rhombohedral magnetostriction of Fe100-xGax and Fe100-xAlx (x<20) alloys

    Science.gov (United States)

    Wu, Ruqian; Zhang, Yanning

    2012-02-01

    Extensive efforts have been dedicated to investigate the extraordinary magnetostriction of Galfenol (Fe100-xGax) and Alfenal (Fe100-xAlx) alloys, which are very promising magnetostrictive materials for various applications such as sensors, transducers and spintronic devices. In contrast to the strong response of the tetragonal magnetostriction (λ100) to the Ga/Al concentration (x), the rhombohedral magnetostriction,λ111, vs. x curves for both FeGa and FeAl alloys show negative and steady values for 0Fe. Detailed analyses on the structural and electronic properties of Galfenol provide deeper understandings of the origins of the sign change, as well as the large magnetostriction anisotropy in these alloys. Possible reasons on the disagreement between the calculated and observed rhombohedral magnetostriction of bcc Fe will also be given.

  18. 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

  19. 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

    2016-06-03

    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.

  20. 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.

  1. Impact of CrSiTi and NiSi on the Thermodynamics, Microstructure, and Properties of AlCoCuFe-Based High-Entropy Alloys

    Science.gov (United States)

    Wang, Xiao-Rong; Wang, Zhao-Qin; Lin, Tie-Song; He, Peng; Sekulic, Dusan P.

    2016-05-01

    Aiming to solve the problem of spontaneous combustion on titanium via electrospark deposition (ESD), two AlCoCuFe-based high-entropy alloys (HEAs), AlCoCuFe- x ( x = CrSiTi, NiSi), were produced by vacuum arc melting as electrodes in ESD process. The thermodynamic analysis of AlCoCuFe-based HEAs were carried out using the concept of mixing enthalpy matrix and a powerful thermodynamic calculation toolbox (HEA-Thermo-Calcu). The microstructure and mechanical properties of the two alloys were investigated. The AlCoCuFeCrSiTi alloy contains a body-centered cubic (BCC) phase and a face-centered cubic (FCC) phase. The AlCoCuFeNiSi alloy is composed of two BCC phases and an FCC phase. Addition of CrSiTi and NiSi to AlCoCuFe-based alloys makes the enthalpy of mixing to be sizably more negative than for the other AlCoCuFe-based HEAs. Notwithstanding the fact that the thermodynamic parameters do not agree with Yang's proposition, the two alloys form simple solid solutions. The electronegativity difference (Δ χ) favors a formation of the solid solution when Δχ ≤ 14.2. The hardness of AlCoCuFe- x ( x = CrSiTi, NiSi) alloys reaches 935 HV and 688 HV, respectively. The yield strength, fracture strength, and ultimate strain of AlCoCuFeNiSi are larger, i.e., 29, 30, and 45%, respectively, than those of the AlCoCuFeCrSiTi alloy.

  2. AKT1 Activation is Obligatory for Spontaneous BCC Tumor Growth in a Murine Model that Mimics Some Features of Basal Cell Nevus Syndrome.

    Science.gov (United States)

    Kim, Arianna L; Back, Jung Ho; Zhu, Yucui; Tang, Xiuwei; Yardley, Nathan P; Kim, Katherine J; Athar, Mohammad; Bickers, David R

    2016-10-01

    Patients with basal cell nevus syndrome (BCNS), also known as Gorlin syndrome, develop numerous basal cell carcinomas (BCC) due to germline mutations in the tumor suppressor PTCH1 and aberrant activation of Hedgehog (Hh) signaling. Therapies targeted at components of the Hh pathway, including the smoothened (SMO) inhibitor vismodegib, can ablate these tumors clinically, but tumors recur upon drug discontinuation. Using SKH1-Ptch1(+/-) as a model that closely mimics the spontaneous and accelerated growth pattern of BCCs in patients with BCNS, we show that AKT1, a serine/threonine protein kinase, is intrinsically activated in keratinocytes derived from the skin of newborn Ptch1(+/-) mice in the absence of carcinogenic stimuli. Introducing Akt1 haplodeficiency in Ptch1(+/-) mice (Akt1(+/-) Ptch1(+/-)) significantly abrogated BCC growth. Similarly, pharmacological inhibition of AKT with perifosine, an alkyl phospholipid AKT inhibitor, diminished the growth of spontaneous and UV-induced BCCs. Our data demonstrate an obligatory role for AKT1 in BCC growth, and targeting AKT may help reduce BCC tumor burden in BCNS patients. Cancer Prev Res; 9(10); 794-802. ©2016 AACR.

  3. An ordered bcc CuPd nanoalloy synthesised via the thermal decomposition of Pd nanoparticles covered with a metal-organic framework under hydrogen gas.

    Science.gov (United States)

    Li, Guangqin; Kobayashi, Hirokazu; Kusada, Kohei; Taylor, Jared M; Kubota, Yoshiki; Kato, Kenichi; Takata, Masaki; Yamamoto, Tomokazu; Matsumura, Syo; Kitagawa, Hiroshi

    2014-11-18

    Presented here is the synthesis of an ordered bcc copper-palladium nanoalloy, via the decomposition of a Pd nanoparticle@metal-organic framework composite material. In situ XRD measurements were performed in order to understand the mechanism of the decomposition process. This result gives a further perspective into the synthesis of new nanomaterials via metal-organic framework decomposition.

  4. Effects of CNTs on the hydrogen storage properties of MgH{sub 2} and MgH{sub 2}-BCC composite

    Energy Technology Data Exchange (ETDEWEB)

    Ranjbar, A.; Ismail, M. [Institute for Superconducting and Electronic Materials, University of Wollongong, Wollongong, NSW 2522 (Australia); Guo, Z.P. [Institute for Superconducting and Electronic Materials, University of Wollongong, Wollongong, NSW 2522 (Australia); CSIRO National Hydrogen Materials Alliance, CSIRO Energy Centre, 10 Murray Dwyer Circuit, Steel River Estate, Mayfield West, NSW 2304 (Australia); School of Mechanical, Materials and Mechatronics Engineering, University of Wollongong, NSW 2522 (Australia); Yu, X.B. [Institute for Superconducting and Electronic Materials, University of Wollongong, Wollongong, NSW 2522 (Australia); CSIRO National Hydrogen Materials Alliance, CSIRO Energy Centre, 10 Murray Dwyer Circuit, Steel River Estate, Mayfield West, NSW 2304 (Australia); Department of Materials Science, Fudan University, Shanghai 200433 (China); Liu, H.K. [Institute for Superconducting and Electronic Materials, University of Wollongong, Wollongong, NSW 2522 (Australia); CSIRO National Hydrogen Materials Alliance, CSIRO Energy Centre, 10 Murray Dwyer Circuit, Steel River Estate, Mayfield West, NSW 2304 (Australia)

    2010-08-15

    MgH{sub 2} with 10 wt.% Ti{sub 0.4}Mn{sub 0.22}Cr{sub 0.1}V{sub 0.28} alloy (termed the BCC alloy for its body centred cubic structure) and 5 wt.% carbon nanotubes (CNTs) were prepared by planetary ball milling, and its hydrogen storage properties were compared with those of the pure MgH{sub 2} and the binary mixture of MgH{sub 2} and the BCC alloy. The sample with CNTs showed considerable improvement in hydrogen sorption properties. Its temperature of desorption was 125 C lower than for the pure sample and 59 C lower than for the binary mixture. In addition, the gravimetric capacity of the ternary sample was 6 wt.% at 300 C and 5.6 wt.% at 250 C, and it absorbed 90% of this amount at 150 s and 516 s at 300 C and 250 C, respectively. It can be hypothesised from the results that the BCC alloy assists the dissociation of hydrogen molecules into hydrogen atoms and also promotes hydrogen pumping into the Mg/BCC interfaces, while the CNTs facilitate access of H-atoms into the interior of Mg grains. (author)

  5. 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.

  6. Layer texture of hot-rolled BCC metals and its significance for stress-corrosion cracking of main gas pipelines

    Science.gov (United States)

    Perlovich, Yu. A.; Isaenkova, M. G.; Krymskaya, O. A.; Morozov, N. S.

    2016-10-01

    Based on data of X-ray texture analysis of hot-rolled BCC materials it was shown that the layerwise texture inhomogeneity of products is formed during their manufacturing. The effect can be explained by saturation with interstitial impurities of the surface layer, resulting in dynamical deformation aging (DDA). DDA prevents the dislocation slip under rolling and leads to an increase of lattice parameters in the external layer. The degree of arising inhomogeneity correlates with the tendency of hot-rolled sheets and obtained therefrom tubes to stress-corrosion cracking under exploitation, since internal layers have a compressive effect on external layers, and prevents opening of corrosion cracks at the tube surface.

  7. 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

    2015-07-01

    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.

  8. A New Approach to Reducing Search Space and Increasing Efficiency in Simulation Optimization Problems via the Fuzzy-DEA-BCC

    Directory of Open Access Journals (Sweden)

    Rafael de Carvalho Miranda

    2014-01-01

    Full Text Available The development of discrete-event simulation software was one of the most successful interfaces in operational research with computation. As a result, research has been focused on the development of new methods and algorithms with the purpose of increasing simulation optimization efficiency and reliability. This study aims to define optimum variation intervals for each decision variable through a proposed approach which combines the data envelopment analysis with the Fuzzy logic (Fuzzy-DEA-BCC, seeking to improve the decision-making units’ distinction in the face of uncertainty. In this study, Taguchi’s orthogonal arrays were used to generate the necessary quantity of DMUs, and the output variables were generated by the simulation. Two study objects were utilized as examples of mono- and multiobjective problems. Results confirmed the reliability and applicability of the proposed method, as it enabled a significant reduction in search space and computational demand when compared to conventional simulation optimization techniques.

  9. Beyond chemical accuracy: The pseudopotential approximation in diffusion Monte Carlo calculations of the HCP to BCC phase transition in beryllium

    CERN Document Server

    Shulenburger, Luke; Desjarlais, M P

    2015-01-01

    Motivated by the disagreement between recent diffusion Monte Carlo calculations and experiments on the phase transition pressure between the ambient and beta-Sn phases of silicon, we present a study of the HCP to BCC phase transition in beryllium. This lighter element provides an oppor- tunity for directly testing many of the approximations required for calculations on silicon and may suggest a path towards increasing the practical accuracy of diffusion Monte Carlo calculations of solids in general. We demonstrate that the single largest approximation in these calculations is the pseudopotential approximation. After removing this we find excellent agreement with experiment for the ambient HCP phase and results similar to careful calculations using density functional theory for the phase transition pressure.

  10. 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.

  11. An unusual temperature dependence of the coercive field in the melt-spun Fe{sub 80-x}Si{sub 20}Nb{sub x}(x=12,20)

    Energy Technology Data Exchange (ETDEWEB)

    Turtelli, Reiko Sato [Inst. f. Festkoerperphysik, Tech. Univ. Wien, Wiedner Hauptstrasse 8, Vienna (Austria)]. E-mail: reiko.sato@ifp.tuwien.ac.at; Paulo Sinnecker, Joao [Inst. Fsica, Univ. Federal de Rio de Janeiro, C. P. 68528, R.J. 21945-970 (Brazil); Penton-Madrigal, Arbelio [Facultad de Fisica-IMRE, Univ. de la Habana, San Lazaro y L., CP 10400, Havana (Cuba); Groessinger, Roland [Inst. f. Festkoerperphysik, Tech. Univ. Wien, Wiedner Hauptstrasse 8, Vienna (Austria); Skorvanek, Ivan [Institute of Exp. Physics, Slovak Acad. Sci., Watsonova 47, SK-043 Kosice (Slovakia); Krenicky, Tibor [Institute of Exp. Physics, Slovak Acad. Sci., Watsonova 47, SK-043 Kosice (Slovakia); Estevez-Rams, Ernesto [Facultad de Fisica-IMRE, Univ. de la Habana, San Lazaro y L., CP 10400, Havana (Cuba)

    2006-09-15

    The coercive field of the as-cast Fe{sub 68}Si{sub 20}Nb{sub 12} and Fe{sub 60}Si{sub 20}Nb{sub 20} ribbons decreases with increasing temperature abruptly up to 35K, then slowly up to around 200K. Above this temperature the coercive field increases. Qualitatively this is attributed to the point that this unusual coercive field curve behavior is related mainly to the nano-crystalline material containing two nanocrystalline phases (BCC Fe-Si and hexagonal NbFe{sub 2-y}Si{sub y}), where exchange interactions among these small particles occur. The fraction of the hexagonal phase increases with increasing Nb and after annealing decomposes in two hexagonal phases with similar composition. For the Fe{sub 60}Si{sub 20}Nb{sub 20} alloy the quantity of NbFe{sub 2-y}Si{sub y} nanocrystallites is almost the same of that BCC Fe-Si particles.

  12. Fermentation RS3 derived from sago and rice starch with Clostridium butyricum BCC B2571 or Eubacterium rectale DSM 17629.

    Science.gov (United States)

    Purwani, Endang Yuli; Purwadaria, Tresnawati; Suhartono, Maggy Thenawidjaja

    2012-02-01

    Resistant starch type 3 (RS3) is retrograded starch which is not digested by human starch degrading enzyme, and will thus undergo bacterial degradation in the colon. The main fermentation products are the Short Chain Fatty Acid (SCFA): acetate, propionate and butyrate. SCFA has significant benefit impact on the metabolism of the host. The objectives of this research were to study the SCFA profile produced by colonic butyrate producing bacteria grown in medium containing RS3. RS3 was made from sago or rice starch treated with amylase, pullulanase and the combination of amylase and pullulanase. Fermentation study was performed by using Clostridium butyricum BCC B2571 or Eubacterium rectale DSM 17629, which has been identified as capable of degradation of starch residue and also regarded as beneficial bacteria. Experimental result revealed that enzyme hydrolysis of retrograded sago or rice starch was beneficial to RS formation. RS3 derived from sago contained higher RS (31-38%) than those derived from rice starch (21-26%). This study indicated that C. butyricum BCC B2571 produced acetate, propionate and butyrate at molar ratio of 1.8 : 1 : 1, when the medium was supplemented with RSSA at concentration 1%. In the medium containing similar substrate, E. rectale DSM 17629 produced acetate, propionate and butyrate at molar ratio of 1.7 : 1 : 1.2. High levels of acetate, propionate and butyrate at molar ratio of 1.8 : 1 : 1.1 was also produced by E. rectale DSM 17629 in medium supplemented with RSSP at concentration 1%. The results showed that both bacteria responded differently to the RS3 supplementation. Such result provided insight into the possibility of designing RS3 as prebiotic with featured regarding SCFA released in the human colon with potential health implication.

  13. First-principles study of stability of the bcc and ω phases of a low Al concentration Nb1-xAlx alloy.

    Science.gov (United States)

    Sanati, M; Albers, R C; Lookman, T; Saxena, A

    2011-07-27

    The phase stability and site occupancy of bcc (body centered cubic) Nb(5)Al and slightly rearranged atomic structures have been examined by means of first-principles calculations. In order to use first-principles methods, a periodic cell is required and we used ordered Nb(5)Al compounds as a tractable example of a low Al concentration Nb(1 - x)Al(x) alloy (in this case, for about 17 at.% Al). The instability against an ω-structure atomic displacement was also studied, since this structure is detrimental to ductility. Mulliken population analysis was used to provide an understanding of the hybridization between the atoms and the electronic origin of the site occupancy and instability of the underlying bcc structures. By making calculations for several different configurations of the Nb-Al system we estimated the strengths of the Nb-Nb and Nb-Al bonds. It is shown that the stability of the underlying bcc phases is directly related to Nb-Nb and Nb-Al first-nearest-neighbor interactions. The first-principles calculations were extended to finite temperature by including various contributions to the free energy. In particular, the vibrational free energy was calculated within the quasiharmonic approximation, and it is shown that the contribution of the low energy modes to the lattice entropy helps to stabilize ordered bcc phases against ω-type phase transformations. Semi-quasi-random structures were employed to study the stability of the ordered and disordered bcc phases. Our study showed, in agreement with experiment, that the ω, ordered, and disordered phases can coexist in a nonequilibrium state at finite temperature.

  14. Dynamic shear deformation in high purity Fe

    Energy Technology Data Exchange (ETDEWEB)

    Cerreta, Ellen K [Los Alamos National Laboratory; Bingert, John F [Los Alamos National Laboratory; Trujillo, Carl P [Los Alamos National Laboratory; Lopez, Mike F [Los Alamos National Laboratory; Gray, George T [Los Alamos National Laboratory

    2009-01-01

    The forced shear test specimen, first developed by Meyer et al. [Meyer L. et al., Critical Adiabatic Shear Strength of Low Alloyed Steel Under Compressive Loading, Metallurgical Applications of Shock Wave and High Strain Rate Phenomena (Marcel Decker, 1986), 657; Hartmann K. et al., Metallurgical Effects on Impact Loaded Materials, Shock Waves and High Strain rate Phenomena in Metals (Plenum, 1981), 325-337.], has been utilized in a number of studies. While the geometry of this specimen does not allow for the microstructure to exactly define the location of shear band formation and the overall mechanical response of a specimen is highly sensitive to the geometry utilized, the forced shear specimen is useful for characterizing the influence of parameters such as strain rate, temperature, strain, and load on the microstructural evolution within a shear band. Additionally, many studies have utilized this geometry to advance the understanding of shear band development. In this study, by varying the geometry, specifically the ratio of the inner hole to the outer hat diameter, the dynamic shear localization response of high purity Fe was examined. Post mortem characterization was performed to quantify the width of the localizations and examine the microstructural and textural evolution of shear deformation in a bcc metal. Increased instability in mechanical response is strongly linked with development of enhanced intergranular misorientations, high angle boundaries, and classical shear textures characterized through orientation distribution functions.

  15. 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.

  16. 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

  17. Cluster formation, evolution and size distribution in Fe-Cu alloy: Analysis by XAFS, XRD and TEM

    Energy Technology Data Exchange (ETDEWEB)

    Cammelli, S., E-mail: sebastiano.cammelli@psi.c [LNM, NES, Paul Scherrer Institute, 5232 Villigen PSI (Switzerland); Fachbereich C - Physik, Bergische Universitaet Wuppertal, Gauss-Str. 20, 42097 Wuppertal (Germany); Degueldre, C. [LNM, NES, Paul Scherrer Institute, 5232 Villigen PSI (Switzerland); Cervellino, A. [SLS, Paul Scherrer Institute, 5232 Villigen PSI (Switzerland); Abolhassani, S.; Kuri, G.; Bertsch, J. [LNM, NES, Paul Scherrer Institute, 5232 Villigen PSI (Switzerland); Luetzenkirchen-Hecht, D.; Frahm, R. [Fachbereich C - Physik, Bergische Universitaet Wuppertal, Gauss-Str. 20, 42097 Wuppertal (Germany)

    2010-03-15

    Fe-Cu alloys containing 1.3 at.% copper were studied as model systems for cluster formation in reactor pressure vessel steels. The samples were annealed at 775 K for different times and subsequently analyzed using X-ray absorption fine structure spectroscopy at the Cu-K-edge, X-ray diffraction and transmission electron microscopy. The results show that copper cluster formation might occur even with short annealing times. These clusters of about 1 nm size can switch easily from bcc iron-like structures to fcc copper, if the local copper concentration is high enough. While a short annealing time of 2.5 h at 775 K maintains a good dilution of copper in the bcc iron matrix, annealing for 312 h leads to large fcc copper precipitates. A linear combination analysis suggests that in the sample annealed 8 h, copper clusters are mostly formed with the same structure as the matrix. A co-existence of bcc and fcc clusters is obtained for 115 h of annealing. Transmission electron microscopy indicates the presence of precipitates as large as 60 nm size for an annealing time of 312 h, and X-ray diffraction provided complementary data about the clusters size distributions in all of the four samples.

  18. Effect of Ni concentration on microstructure, magnetic and microwave properties of electrodeposited NiCoFe films

    Energy Technology Data Exchange (ETDEWEB)

    Phua, L.X., E-mail: g0700691@nus.edu.sg [Centre for Superconducting and Magnetic Materials, Department of Physics, National University of Singapore, 2 Science Drive 3, Singapore 117542 (Singapore); Phuoc, N.N. [Temasek Laboratories, National University of Singapore, 5A Engineering Drive 2, Singapore 117411 (Singapore); Ong, C.K. [Centre for Superconducting and Magnetic Materials, Department of Physics, National University of Singapore, 2 Science Drive 3, Singapore 117542 (Singapore)

    2012-12-05

    Highlights: Black-Right-Pointing-Pointer BCC crystallographic structure is gradually suppressed with increment of Ni content. Black-Right-Pointing-Pointer The M{sub s} and H{sub c} values show similar behavior with increase of Ni concentration. Black-Right-Pointing-Pointer The FMR frequency has a maximum value of 1.9 GHz at Ni concentration of 0.3. Black-Right-Pointing-Pointer Sufficient addition of Ni may lead to significant enhancement of film properties. - Abstract: The influence of Ni addition on the microstructure, magnetic properties and microwave characteristics of Ni{sub x}(Co{sub 0.5}Fe{sub 0.5}){sub 1-x} (x = 0-0.7 wt. ratio) films fabricated by electrodeposition technique was investigated. It is revealed by the characterization of an X-ray Diffractometer that the films show a mixture of both FCC and BCC structures and the BCC structure is gradually suppressed with increasing Ni concentration. The morphology study by Scanning Electron Microscopy shows that with the addition of Ni, the film surface becomes smoother and grain size is reduced. The saturation magnetization and coercivity values show a similar behavior with increased Ni concentration. The ferromagnetic resonance frequency is increased from 1.07 to 1.9 GHz with the increase of Ni concentration from 0 to 0.3 and is decreased upon further Ni concentration increment which was interpreted in terms of contribution of the stress of films.

  19. 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.

  20. 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.

  1. 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.

  2. Alteration of negative lattice expansion of the La(Fe,Si)13-type phase in LaFe11.14-xCo0.66NixSi1.2 alloys

    Science.gov (United States)

    Gębara, P.; Pawlik, P.; Hasiak, M.

    2017-01-01

    Inthe present work the temperature dependence of lattice parameters and magnetic properties of the LaFe11.14-xCo0.66NixSi1.2 (where x=0.1,0.2,0.3) alloys were investigated. X-ray diffraction studies of all specimens revealed coexistence of two crystalline phases: the dominant La(Fe, Si)13-type phase and minor fraction of bcc α-Fe. Furthermore changes in negative lattice expansion with the increase of Ni content in the alloy composition were also shown. The increase of Ni content caused rise of the Curie temperature and decrease of the amplitude of magnetic entropy changes.

  3. Short-range order in Fe-based metallic glasses: Wide-angle X-ray scattering studies

    Energy Technology Data Exchange (ETDEWEB)

    Babilas, Rafał, E-mail: rafal.babilas@polsl.pl [Institute of Engineering Materials and Biomaterials, Silesian University of Technology, Gliwice (Poland); Hawełek, Łukasz [Institute of Non-Ferrous Metals, Gliwice (Poland); A. Chelkowski Institute of Physics, University of Silesia, Katowice (Poland); Burian, Andrzej [A. Chelkowski Institute of Physics, University of Silesia, Katowice (Poland)

    2014-11-15

    The local atomic structure of the Fe{sub 80}B{sub 20}, Fe{sub 70}Nb{sub 10}B{sub 20} and Fe{sub 62}Nb{sub 8}B{sub 30} glasses prepared in the form of ribbons has been studied by wide-angle X-ray scattering. Structural information about the amorphous ribbons has been derived from analysis of the radial distribution functions using the least-squares curve-fitting method. The obtained structural parameters indicate that Fe–Fe, Fe–B, Fe–Nb and Nb–B contributions are involved in the near-neighbor coordination spheres. The possible similarities of the local atomic arrangement in the investigated glasses and the crystalline Fe{sub 3}B, Fe{sub 23}B{sub 6} and bcc Fe structures are also discussed. - Graphical abstract: Pair distribution functions (a) and best-fit model and experimental radial distribution functions for Fe{sub 80}B{sub 20} (b), Fe{sub 70}Nb{sub 10}B{sub 20} (c) and Fe{sub 62}Nb{sub 8}B{sub 30} (d) metallic glasses. - Highlights: • The short-range ordering in the Fe-based metallic glasses is presented. • The results of RDF function have been analyzed using the least-squares method. • The Fe–Fe, Fe–B, Fe–Nb or Nb–B contributions are involved in coordination spheres. • The structural unit is distorted triangular prism containing B, Fe or Nb atoms. • Similarities of atomic arrangement in glassy and crystalline structures are discussed.

  4. 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.

  5. Effect of Co element on microstructure and mechanical properties of FeCoxNiCuAl alloys

    Institute of Scientific and Technical Information of China (English)

    Yanxin ZHUANG; Wenjie LIU; Pengfei XING; Fei WANG; Jicheng HE

    2012-01-01

    FeCoxNiCuAl (x values in molar ratio,x=0.2,0.5,1,1.5,2 and 3) alloys were prepared using a suck-casting method.The effect of Co element on phase constituents,microstructure and mechanical properties of the FeCoxNiCuAl alloys was investigated using X-ray diffraction,scanning electron microscopy,optical microscopy and compressive tests.It was found that the Co addition has a significant influence on the structure and properties of the FeCoxNiCuAl alloys.The alloys have typical dendrite microstructure,and are composed of a simple fcc structure and bcc structure.The addition of Co promotes the formation of fcc phase in the alloys,retards the compressive strength and hardness of the alloys,and enhances the plasticity of the alloys.

  6. Enhancement in soft magnetic and ferromagnetic ordering behaviour through nanocrystallisation in Al substituted CoFeSiBNb alloys

    Energy Technology Data Exchange (ETDEWEB)

    Mohanta, Ojaswini [Council for Scientific and Industrial Research, National Metallurgical Laboratory, Jamshedpur 831 007 (India); Basumallick, A. [Bengal Engineering and Science University, Shibpur, West Bengal (India); Mitra, A. [Council for Scientific and Industrial Research, National Metallurgical Laboratory, Jamshedpur 831 007 (India); Panda, A.K., E-mail: akpanda@nmlindia.or [Council for Scientific and Industrial Research, National Metallurgical Laboratory, Jamshedpur 831 007 (India)

    2010-01-15

    The effect of substituting Al for Si in Co{sub 36}Fe{sub 36}Si{sub 4-x}Al{sub x}B{sub 20}Nb{sub 4}, (X=0, 0.5, 1.0, 1.5, 2.0 at%) alloys prepared in the form of melt-spun ribbons have been investigated. All the alloys were amorphous in their as-cast state. The onset of crystallization as observed using differential scanning calorimetry (DSC) was found to rise at low Al content up to X=1 at% beyond which there was a decreasing trend. The alloys also exhibited glass transition at 'T{sub g}'. Microstructural studies of optimally annealed samples indicated finer dispersions of nanoparticles in amorphous matrix which were identified as bcc-(FeCo)Si and bcc-(FeCo)SiAl nanophases by X-ray diffraction technique. Alloy with optimum content of Al around X=1 at% exhibited stability in coercivity at elevated temperatures. Though Al addition is known to lower magnetostriction, such consistency in coercivity may also be attributed towards lowering in the nanoparticle size compared to X=0 alloy. In the nanostructured state, the alloy containing optimum Al content (X=1) exhibited further enhancement in ferromagnetic ordering or the Curie temperature by 100 K compared to alloy without Al. Such addition also attributed to better frequency response of coercivity and low core losses.

  7. Microstructures and mechanical properties of Al{sub x}CrFeNiTi{sub 0.25} alloys

    Energy Technology Data Exchange (ETDEWEB)

    Liu, S. [State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083 (China); Gao, M.C. [National Energy Technology Laboratory, 1450 Queen Ave SW, Albany, OR 97321 (United States); URS Corporation, P.O. Box 1959, Albany, OR 97321 (United States); Liaw, P.K. [Department of Materials Science and Engineering, The University of Tennessee, Knoxville, TN 37996 (United States); Zhang, Y., E-mail: drzhangy@ustb.edu.cn [State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083 (China)

    2015-01-15

    Aiming to lower the cost and improve mechanical properties of AlCoCrFeNiTi{sub x} high-entropy alloys that were studied previously, the present research investigated the effect of removing Co and lowering Ti contents at various Al contents, namely Al{sub x}CrFeNiTi{sub 0.25}. The microstructures were investigated using optical microscopy, scanning electron microscopy, energy disperse spectroscopy, X-ray diffraction and transmission electron microscopy. Compression tests were conducted at room temperature. The present study showed that with increasing Al contents, the phase structures of the alloys changed from FCC + BCC to double BCC as the main phases. Among the alloys studied, all of them exhibit distinguished work hardening. Especially the Al{sub 0.5}CrFeNiTi{sub 0.25} alloy has the highest fracture strength and plastic-strain limit of 3.47 GPa and 40%, respectively with a yield strength of 1.88 GPa. The observed microstructure is analyzed using CALPHAD calculations.

  8. 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.

  9. Magnetic and mechanical properties of FeSi alloys with high Si content

    Institute of Scientific and Technical Information of China (English)

    LU Feng-shuang; QIAO Liang; BI Xiao-fang

    2006-01-01

    The chemical vapor(CVD) deposition-diffusion method was applied to prepare FeSi alloys with high silicon content up to 6.5%. In spite of various deposition and post-annealing, the sample remains α-Fe bcc structure. The cross section of the composition was analyzed to evaluate the Si content and distribution before and after annealing. The results show that the soft magnetic properties are improved by increasing the silicon content. For the samples containing about 6.5% Si, the coercivity decreases to 60 from 237.3 A/m of the original. It is also obtained that, in addition to the Si content, Si distribution has a large influence on the core loss due to the effect of resistivity. The micro-hardnesses were also evaluated along the cross-section after various annealings.

  10. Microstructure and Tribological Behaviour of CrCuFeNiTi High Entropy Alloys

    Directory of Open Access Journals (Sweden)

    Sobiyi Kehinde

    2016-01-01

    Full Text Available The microstructure, hardness and wear performance of CrCuFeTiNi high entropy alloy were evaluated. The alloy was produced by mixing constituent elements, consolidated and melted using vacuum arc furnace. The X-ray diffraction analysis confirmed that the alloy is composed of FCC and BCC simple phases. The microstructure contains three regions that were rich in Cu, Cr and Fe which resulted from segregation of constituent elements. The Vickers micro hardness of the alloy was determined as HV0.5 = 510 ± 7 MPa. The wear performance of the alloy was also studied using WC balls under two load conditions. The volume loss was evaluated, accompanied by analysis of the wear tracks and debris using SEM images and EDS. The main wear mechanisms were ploughing, adhesion and oxidation-dominated wear.

  11. 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.

  12. 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.

  13. 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.

  14. Variation of structure and magnetic properties with thickness of thin Co59Fe26Ni15 films

    OpenAIRE

    Chechenin, NG; van Voorthuysen, EHD; De Hosson, JTM; Boerma, DO

    2005-01-01

    Variations of phase composition and magnetic properties of electrodeposited nanocrystalline Co-Fe-Ni films with film thickness in the range of 50-500 nm were analyzed. The samples were magnetically soft with coercivity in the range H-c = 2-20 Oe and uni axial magnetic anisotropy up to H-k = 20 Oe. It was found that H-c decreases and H-k increases with increasing film thickness. The BCC phase dominates at small film thickness up to about 80 nm and the FCC phase increases when the film growths ...

  15. A Moessbauer effect study of structural ordering in rapidly quenched Fe-Ga alloys

    Energy Technology Data Exchange (ETDEWEB)

    Dunlap, R.A. [Defence R and D Canada-Atlantic, P.O. Box 1012, Dartmouth, Nova Scotia B2Y 3Z7 (Canada) and Department of Physics and Atmospheric Science, Dalhousie University, Halifax, Nova Scotia B3H 3J5 (Canada) and Institute for Research in Materials, Dalhousie University, Halifax, Nova Scotia B3H 3J5 (Canada)]. E-mail: dunlap@fizz.phys.dal.ca; McGraw, J.D. [Department of Physics and Atmospheric Science, Dalhousie University, Halifax, Nova Scotia B3H 3J5 (Canada); Farrell, S.P. [Defence R and D Canada-Atlantic, P.O. Box 1012, Dartmouth, Nova Scotia B2Y 3Z7 (Canada)

    2006-10-15

    Samples of Fe{sub 100-} {sub x} Ga {sub x} (x=8.3, 17.9, 20.5 and 23.3) were prepared by rapid solidification from the melt using a single Cu roller. X-ray diffraction studies of all samples showed them to be single phase with the disordered BCC structure. No evidence of superlattice reflections from D0{sub 3} ordering was observed for any of the samples. Room-temperature {sup 57}Fe Moessbauer effect spectra indicated that all samples were ferromagnetically ordered. Spectra were fit to distributions of hyperfine fields. The x=8.3 sample showed a hyperfine field distribution that was single peaked and indicated a reasonably random distribution of local Fe environments. The x=17.9 and 20.5 samples showed hyperfine field distributions that were bimodal and indicated two distinct local Fe environments. The x=23.3 sample showed three distinct field components. It is suggested that the x=8.3, 17.9 and 20.5 alloys are primarily a disordered BCC phase. The x=8.3 alloy shows a small amount of short-range Ga-Ga pairing, while this short-range pairing is significantly greater in the x=17.9 and 20.5 alloys. The three field components in the x=23.3 alloy correspond well to the two sites associated with the D0{sub 3} phase and a third component corresponding to a remaining L1{sub 2} phase suggesting the presence of at least short-range D0{sub 3} clustering in this alloy.

  16. 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.

  17. Efficacy of an inactivated FeLV vaccine compared to a recombinant FeLV vaccine in minimum age cats following virulent FeLV challenge.

    Science.gov (United States)

    Stuke, Kristin; King, Vickie; Southwick, Kendra; Stoeva, Mira I; Thomas, Anne; Winkler, M Teresa C

    2014-05-07

    The aim of the study was to determine the efficacy of an inactivated feline leukemia virus (FeLV) vaccine (Versifel(®) FeLV, Zoetis.) compared to a recombinant FeLV vaccine (Purevax(®) FeLV, Merial Animal Health) in young cats, exposed under laboratory conditions to a highly virulent challenge model. The study was designed to be consistent with the general immunogenicity requirements of the European Pharmacopoeia 6.0 Monograph 01/2008:1321-Feline Leukaemia Vaccine (Inactivated) with the exception that commercial-strength vaccines were assessed. Fifty seronegative cats (8-9 weeks old) were vaccinated subcutaneously on two occasions, three weeks apart, with either placebo (treatment group T01), Versifel FeLV Vaccine (treatment group T02), or Purevax FeLV Vaccine (treatment group T03) according to the manufacturer's directions. Cats were challenged three weeks after the second vaccination with a virulent FeLV isolate (61E strain). Persistent FeLV antigenemia was determined from 3 to 15 weeks postchallenge. Bone marrow samples were tested for the presence of FeLV proviral DNA to determine FeLV latent infection. At week 15 after challenge with the virulent FeLV 61E strain, the Versifel FeLV Vaccine conferred 89.5% protection against FeLV persistent antigenemia and 94.7% protection against FeLV proviral DNA integration in bone marrow cells. In comparison, the Purevax FeLV Vaccine conferred 20% protection against FeLV persistent antigenemia and 35% protection against FeLV proviral DNA integration in bone marrow cells following challenge. The data from this study show that the Versifel FeLV Vaccine was efficacious in preventing both FeLV persistent p27 antigenemia and FeLV proviral DNA integration in bone marrow cells of cats challenged with this particular challenge model under laboratory conditions and provided better protection than Purevax FeLV in this experimental challenge model with highly virulent FeLV.

  18. 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

  19. 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.

  20. 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.