Effect of Al substitution for Ga on the mechanical properties of directional solidified Fe-Ga alloys

Energy Technology Data Exchange (ETDEWEB)

Liu, Yangyang; Li, Jiheng; Gao, Xuexu, E-mail: gaox@skl.ustb.edu.cn

2017-02-01

Alloys of Fe{sub 82}Ga{sub 18−x}Al{sub x} (x=0, 4.5, 6, 9, 12, 13.5) were prepared by directional solidification technique and exhibited a <001> preferred orientation along the axis of alloy rods. The saturation magnetostriction value of the Fe{sub 82}Ga{sub 13.5}Al{sub 4.5} alloy was 247 ppm under no pre-stress. The tensile properties of alloys of Fe{sub 82}Ga{sub 18−x}Al{sub x} at room temperature were investigated. The results showed that tensile ductility of binary Fe-Ga alloy was significantly improved with Al addition. The fracture elongation of the Fe{sub 82}Ga{sub 18} alloy was only 1.3%, while that of the Fe{sub 82}Ga{sub 9}Al{sub 9} alloy increased up to 16.5%. Addition of Al increased the strength of grain boundary and cleavage, resulting in the enhancement of tensile ductility of the Fe-Ga-Al alloys. Analysis of deformation microstructure showed that a great number of deformation twins formed in the Fe-Ga-Al alloys, which were thought to be the source of serrated yielding in the stress-strain curves. The effect of Al content in the Fe-Ga-Al alloys on tensile ductility was also studied by the analysis of deformation twins. It indicated that the joint effect of slip and twinning was beneficial to obtain the best ductility in the Fe{sub 82}Ga{sub 9}Al{sub 9} alloy. - Highlights: • Tensile ductility of directional solidified Fe-Ga alloys was significantly improved with Al addition. • The fracture elongation of binary Fe{sub 82}Ga{sub 18} alloy was only 1.3% at room temperature. • The fracture elongation of Fe{sub 82}Ga{sub 9}Al{sub 9} alloy was 16.5% at room temperature. • A great number of deformation twins formed in the Fe-Ga-Al alloys during tensile tests at room temperature.

Calculated dependence of FePt damping on external field magnitude and direction

Directory of Open Access Journals (Sweden)

N. A. Natekar

2017-05-01

Full Text Available Near the Curie temperature (Tc, magnetic parameters including magnetization, anisotropy, and damping depend strongly on both temperature and length scale. This manifestation of renormalization theory is most readily seen in the case of magnetization where the magnitude of the atomic spin is largely unaffected by temperature, but the bulk magnetization vanishes at Tc. It has been previously argued that the Landau-Lifshitz-Gilbert damping parameter alpha exhibits a similar effect owing to its dependence on both atomic effects and magnon-magnon scattering, the latter having a strong length dependence. Here, we calculate, using an anisotropic exchange description of L10 FePt (Tc = 705 K, the damping (and other magnetic properties dependence on temperature for FePt at length scales around 1.0 nm as appropriate for high temperature micromagnetic simulation. While the damping reduces as the applied field along the easy direction increases, it tends to increase as the field direction is changed to in-plane. The renormalized parameters are also calculated for higher and lower Tc (770K and 630K by invoking the linear relationship between the exchange stiffness parameter and Curie temperature. This corresponds to doped and/or non-stoichiometric FePt and allows better understanding of the effects of varying anisotropy to exchange ratio.

Point defects in B.C.C. Fe-Al, Fe-Co, and Fe-Co-V ordered alloys

International Nuclear Information System (INIS)

Riviere, J.P.; Dinhut, J.F.

1982-01-01

Radiation damage produced at 20 K by 2.5 MeV electrons is studied in three B 2 type Fe-40 at % Al, Fe-Co, Fe-Co-V ordered alloys. The resistivity damage in Fe-40 at % Al ordered single crystals is found less effective in the directions. The results suggest that replacement collision chains are difficult to propagate along the direction. Frenkel pair creation superimposed with disordering can account for the resistivity damage in the initially ordered Fe-Co alloy. Informations concerning replacement collision sequences in direction are derived. During the recovery of all the alloys, three main stages are observed and an ordering enhancement occurs. (author)

First-principles approach to the dynamic magnetoelectric couplings for the non-reciprocal directional dichroism in BiFeO3

International Nuclear Information System (INIS)

Lee, Jun Hee; Fishman, Randy S; Kézsmáki, István

2016-01-01

Due to the complicated magnetic and crystallographic structures of BiFeO 3 , its magnetoelectric (ME) couplings and microscopic model Hamiltonian remain poorly understood. By employing a first-principles approach, we uncover all possible ME couplings associated with the spin-current (SC) and exchange-striction (ES) polarizations, and construct an appropriate Hamiltonian for the long-range spin-cycloid in BiFeO 3 . First-principles calculations are used to understand the microscopic origins of the ME couplings. We find that inversion symmetries broken by ferroelectric and antiferroelectric distortions induce the SC and the ES polarizations, which cooperatively produce the dynamic ME effects in BiFeO 3 . A model motivated by first principles reproduces the absorption difference of counter-propagating light beams called non-reciprocal directional dichroism. The current paper focuses on the spin-driven (SD) polarizations produced by a dynamic electric field, i.e. the dynamic ME couplings. Due to the inertial properties of Fe, the dynamic SD polarizations differ significantly from the static SD polarizations. Our systematic approach can be generally applied to any multiferroic material, laying the foundation for revealing hidden ME couplings on the atomic scale and for exploiting optical ME effects in the next generation of technological devices such as optical diodes. (paper)

Magnetic properties of Fe/NiO/Fe(001) trilayers

International Nuclear Information System (INIS)

Biagioni, P.; Brambilla, A.; Portalupi, M.; Rougemaille, N.; Schmid, A.K.; Lanzara, A.; Vavassori, P.; Zani, M.; Finazzi, M.; Duo, L.; Ciccacci, F.

2005-01-01

We have investigated the magnetic properties of epitaxially grown Fe/NiO/Fe(001) trilayers, for different thicknesses of the NiO spacer. Magneto Optical Kerr Effect has been exploited to study the in-plane magnetization reversal processes in the iron layers. We found that the NiO thickness t AFM has a critical value t C for the magnetic coupling between the Fe layers: for t AFM C the magnetization directions align perpendicularly, with zero applied field, while the alignment is collinear for thicker spacers. A phenomenological model has been developed to reproduce and discuss the results. Complementary information has been obtained by means of spin polarized low energy electron microscopy

Magnetic properties of Fe/NiO/Fe(001) trilayers

Energy Technology Data Exchange (ETDEWEB)

Biagioni, P [INFM - Dipartimento di Fisica, Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milan (Italy); Brambilla, A [INFM - Dipartimento di Fisica, Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milan (Italy); Portalupi, M [INFM - Dipartimento di Fisica, Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milan (Italy); Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Rougemaille, N [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Schmid, A K [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Lanzara, A [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Department of Physics, University of California at Berkeley, Berkeley, CA 94720 (United States); Vavassori, P [INFM - Dipartimento di Fisica, Universita di Ferrara, Via Paradiso 12, 44100 Ferrara (Italy); Zani, M [INFM - Dipartimento di Fisica, Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milan (Italy); Finazzi, M [INFM - Dipartimento di Fisica, Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milan (Italy); Duo, L [INFM - Dipartimento di Fisica, Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milan (Italy); Ciccacci, F [INFM - Dipartimento di Fisica, Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milan (Italy)

2005-04-15

We have investigated the magnetic properties of epitaxially grown Fe/NiO/Fe(001) trilayers, for different thicknesses of the NiO spacer. Magneto Optical Kerr Effect has been exploited to study the in-plane magnetization reversal processes in the iron layers. We found that the NiO thickness t{sub AFM} has a critical value t{sub C} for the magnetic coupling between the Fe layers: for t{sub AFM}directions align perpendicularly, with zero applied field, while the alignment is collinear for thicker spacers. A phenomenological model has been developed to reproduce and discuss the results. Complementary information has been obtained by means of spin polarized low energy electron microscopy.

Carbonate-mediated Fe(II) oxidation in the air-cathode fuel cell: a kinetic model in terms of Fe(II) speciation.

Science.gov (United States)

Song, Wei; Zhai, Lin-Feng; Cui, Yu-Zhi; Sun, Min; Jiang, Yuan

2013-06-06

Due to the high redox activity of Fe(II) and its abundance in natural waters, the electro-oxidation of Fe(II) can be found in many air-cathode fuel cell systems, such as acid mine drainage fuel cells and sediment microbial fuel cells. To deeply understand these iron-related systems, it is essential to elucidate the kinetics and mechanisms involved in the electro-oxidation of Fe(II). This work aims to develop a kinetic model that adequately describes the electro-oxidation process of Fe(II) in air-cathode fuel cells. The speciation of Fe(II) is incorporated into the model, and contributions of individual Fe(II) species to the overall Fe(II) oxidation rate are quantitatively evaluated. The results show that the kinetic model can accurately predict the electro-oxidation rate of Fe(II) in air-cathode fuel cells. FeCO3, Fe(OH)2, and Fe(CO3)2(2-) are the most important species determining the electro-oxidation kinetics of Fe(II). The Fe(II) oxidation rate is primarily controlled by the oxidation of FeCO3 species at low pH, whereas at high pH Fe(OH)2 and Fe(CO3)2(2-) are the dominant species. Solution pH, carbonate concentration, and solution salinity are able to influence the electro-oxidation kinetics of Fe(II) through changing both distribution and kinetic activity of Fe(II) species.

The preferential orientation and lattice misfit of the directionally solidified Fe-Al-Ta eutectic composite

Science.gov (United States)

Cui, Chunjuan; Wang, Pei; Yang, Meng; Wen, Yagang; Ren, Chiqiang; Wang, Songyuan

2018-01-01

Fe-Al intermetallic compound has been paid more attentions recently in many fields such as aeronautic, aerospace, automobile, energy and chemical engineering, and so on. In this paper Fe-Al-Ta eutectic was prepared by a modified Bridgman directional solidification technique, and it is found that microstructure of the Fe-Al-Ta eutectic alloy transforms from the broken-lamellar eutectic to cellular eutectic with the increase of the solidification rate. In the cellular eutectic structure, the fibers are parallel to each other within the same grain, but some fibers are deviated from the original orientation at the grain boundaries. To study the crystallographic orientation relationship (OR) between the two phases, the preferential orientation of the Fe-Al-Ta eutectic alloy at the different solidification rates was studied by Selected Area Electron Diffraction (SAED). Moreover, the lattice misfit between Fe2Ta(Al) Laves phase and Fe(Al,Ta) matrix phase was calculated.

Structural transformations in quenched Fe-Ga alloys

International Nuclear Information System (INIS)

Lograsso, T.A.; Ross, A.R.; Schlagel, D.L.; Clark, A.E.; Wun-Fogle, M.

2003-01-01

It has been speculated that the large increase in magnetostriction in Fe-Ga alloys results from local short-range ordering of the Ga atoms along specific crystallographic directions in the disordered Fe structure. The structural transitions associated with different cooling rates from the high temperature disordered state were investigated with X-ray diffraction of oriented single crystals of Fe-19 at% Ga. Results are presented for long-range ordering during slow cooling and indirect evidence of local short-range ordering of Ga atoms in the disordered state when the alloys are quenched is also presented. In the latter case, the short-range ordering of Ga atoms leads to a tetragonal distortion of the lattice. The dependence of the magnetostrictive response of Fe-Ga alloys on thermal history has been found to be directly related to these structural transformations in Fe-19 at% Ga alloys and experimental support for the proposed magnetostriction model based on Ga-Ga pairing along [100] crystallographic directions is presented

Three dimensional mapping of Fe dopants in ceria nanocrystals using direct spectroscopic electron tomography

Energy Technology Data Exchange (ETDEWEB)

Goris, Bart; Meledina, Maria; Turner, Stuart [EMAT, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium); Zhong, Zhichao [Centrum Wiskunde & Informatica, P.O. Box 94079, 1090 GB Amsterdam (Netherlands); Batenburg, K. Joost [Centrum Wiskunde & Informatica, P.O. Box 94079, 1090 GB Amsterdam (Netherlands); Mathematical Institute, Leiden University, Niels Bohrweg 1, 2333CA Leiden (Netherlands); Bals, Sara [EMAT, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium)

2016-12-15

Electron tomography is a powerful technique for the 3D characterization of the morphology of nanostructures. Nevertheless, resolving the chemical composition of complex nanostructures in 3D remains challenging and the number of studies in which electron energy loss spectroscopy (EELS) is combined with tomography is limited. During the last decade, dedicated reconstruction algorithms have been developed for HAADF-STEM tomography using prior knowledge about the investigated sample. Here, we will use the prior knowledge that the experimental spectrum of each reconstructed voxel is a linear combination of a well-known set of references spectra in a so-called direct spectroscopic tomography technique. Based on a simulation experiment, it is shown that this technique provides superior results in comparison to conventional reconstruction methods for spectroscopic data, especially for spectrum images containing a relatively low signal to noise ratio. Next, this technique is used to investigate the spatial distribution of Fe dopants in Fe:Ceria nanoparticles in 3D. It is shown that the presence of the Fe{sup 2+} dopants is correlated with a reduction of the Ce atoms from Ce{sup 4+} towards Ce{sup 3+}. In addition, it is demonstrated that most of the Fe dopants are located near the voids inside the nanoparticle. - Highlights: • A direct tomographic reconstruction technique is proposed for spectroscopic data. • Spectrum fitting is combined with a tomography reconstruction in a single step. • The technique yields superior results for data with a low signal to noise ratio. • The technique is applied to map Fe dopants in ceria nanoparticles.

Al/Fe isomorphic substitution versus Fe{sub 2}O{sub 3} clusters formation in Fe-doped aluminosilicate nanotubes (imogolite)

Energy Technology Data Exchange (ETDEWEB)

Shafia, Ehsan [Politecnico di Torino, Department of Applied Science and Technology and INSTM Unit of Torino-Politecnico (Italy); Esposito, Serena [Università degli Studi di Cassino e del Lazio Meridionale, Department of Civil and Mechanical Engineering (Italy); Manzoli, Maela; Chiesa, Mario [Università di Torino, Dipartimento di Chimica and Centro Interdipartimentale NIS (Italy); Tiberto, Paola [Electromagnetism, I.N.Ri.M. (Italy); Barrera, Gabriele [Università di Torino, Dipartimento di Chimica and Centro Interdipartimentale NIS (Italy); Menard, Gabriel [Harvard University, Department of Chemistry and Chemical Biology (United States); Allia, Paolo, E-mail: paolo.allia@polito.it [Politecnico di Torino, Department of Applied Science and Technology and INSTM Unit of Torino-Politecnico (Italy); Freyria, Francesca S. [Massachusetts Institute of Technology, Department of Chemistry (United States); Garrone, Edoardo; Bonelli, Barbara, E-mail: barbara.bonelli@polito.it [Politecnico di Torino, Department of Applied Science and Technology and INSTM Unit of Torino-Politecnico (Italy)

2015-08-15

Textural, magnetic and spectroscopic properties are reported of Fe-doped aluminosilicate nanotubes (NTs) of the imogolite type, IMO, with nominal composition (OH){sub 3}Al{sub 2−x}Fe{sub x}O{sub 3}SiOH (x = 0, 0.025, 0.050). Samples were obtained by either direct synthesis (Fe-0.025-IMO, Fe-0.050-IMO) or post-synthesis loading (Fe-L-IMO). The Fe content was either 1.4 wt% (both Fe-0.050-IMO and Fe-L-IMO) or 0.7 wt% (Fe-0.025-IMO). Textural properties were characterized by High-Resolution Transmission Electron Microscopy, X-ray diffraction and N{sub 2} adsorption/desorption isotherms at 77 K. The presence of different iron species was studied by magnetic moment measurements and three spectroscopies: Mössbauer, UV–Vis and electron paramagnetic resonance, respectively. Fe{sup 3+}/Al{sup 3+} isomorphic substitution (IS) at octahedral sites at the external surface of NTs is the main process occurring by direct synthesis at low Fe loadings, giving rise to the formation of isolated high-spin Fe{sup 3+} sites. Higher loadings give rise, besides IS, to the formation of Fe{sub 2}O{sub 3} clusters. IS occurs up to a limit of Al/Fe atomic ratio of ca. 60 (corresponding to x = 0.032). A fraction of the magnetism related to NCs is pinned by the surface anisotropy; also, clusters are magnetically interacting with each other. Post-synthesis loading leads to a system rather close to that obtained by direct synthesis, involving both IS and cluster formations. Slightly larger clusters than with direct synthesis samples, however, are formed. The occurrence of IS indicates a facile cleavage/sealing of Al–O–Al bonds: this opens the possibility to exchange Al{sup 3+} ions in pre-formed IMO NTs, a much simpler procedure compared with direct synthesis.

Effect of film roughness in Fe/MgO/Fe magnetic tunnel junctions: model calculations

Energy Technology Data Exchange (ETDEWEB)

Edalati Boostan, Saeideh; Heiliger, Christian [I. Physikalisches Institut, Justus Liebig University Giessen, D-35392 (Germany); Moradi, Hosein [Department of Physics,Faculty of Sciences, Ferdowsi University of Mashhad, Mashhad (Iran, Islamic Republic of)

2011-07-01

We calculate how interface roughness affects the tunneling magnetoresistance (TMR) in Fe/MgO/Fe (100) junctions. The used method is based on a single-band tight-binding (SBTB) approximation employing the Green's function formalism. We investigate the influence of disorder at the TMR ratio. Thereby, the disorder is modeled by considering different occupation probabilities of Fe and MgO at interface sites. We calculate the current densities for parallel and anti-parallel configurations for different disorders. The results show that the roughness decreases the TMR that match well with experimental observations.

L10 phase transition in FePt thin films via direct interface reaction

International Nuclear Information System (INIS)

Li Xiaohong; Sun Hongyu; Wang Fengqing; Li Wei; Zhang Xiangyi; Liu Baoting; Guo Jianxin

2008-01-01

Lowering the L1 0 ordering temperature of FePt films is of great significance for their application as an ultrahigh density magnetic recording medium. In this study, the L1 0 ordering process of FePt thin films deposited directly on Si substrates has been significantly accelerated by the interface reaction between the thin film and the Si substrate, and thus the thin films show a low L1 0 ordering temperature of T = 310 deg. C as compared with those deposited on Si/SiO 2 substrates. The accelerated L1 0 ordering transition is predominantly dependent on the rapid growth of the ordered domains during the interface reaction. The film thickness has an important effect on the interface reaction and thus can be used to tune the L1 0 ordering process of the FePt films.

Direct selenylation of mixed Ni/Fe metal-organic frameworks to NiFe-Se/C nanorods for overall water splitting

Science.gov (United States)

Xu, Bo; Yang, He; Yuan, Lincheng; Sun, Yiqiang; Chen, Zhiming; Li, Cuncheng

2017-10-01

Development of low-cost, highly active bifunctional catalyst for efficient overall water splitting based on earth-abundant metals is still a great challenging task. In this work, we report a NiFe-Se/C composite nanorod as efficient non-precious-metal electrochemical catalyst derived from direct selenylation of a mixed Ni/Fe metal-organic framework. The as-obtained catalyst requires low overpotential to drive 10 mA cm-2 for HER (160 mV) and OER (240 mV) in 1.0 M KOH, respectively, and its catalytic activity is maintained for at least 20 h. Moreover, water electrolysis using this catalyst achieves high water splitting current density of 10 mA cm-2 at cell voltage of 1.68 V.

A Model Study on the Possible Effects of an External Electrical Field on Enzymes Having Dinuclear Iron Cluster [2Fe-2S

Directory of Open Access Journals (Sweden)

Lemi Türker

2012-01-01

Full Text Available Hydrogenases which catalyze the H2 ↔ 2H+ + 2e− reaction are metalloenzymes that can be divided into two classes, the NiFe and Fe enzymes, on the basis of their metal content. Iron-sulfur clusters [2Fe-2S] and [4Fe-4S] are common in ironhydrogenases. In the present model study, [2Fe-2S] cluster has been considered to visualize the effect of external electric field on various quantum chemical properties of it. In the model, all the cysteinyl residues are in the amide form. The PM3 type semiempirical calculations have been performed for the geometry optimization of the model structure in the absence and presence of the external field. Then, single point DFT calculations (B3LYP/6-31+G(d have been carried out. Depending on the direction of the field, the chemical reactivity of the model enzyme varies which suggests that an external electric field could, under proper conditions, improve the enzymatic hydrogen production.

Thermodynamic modeling of the Co-Fe-O system

DEFF Research Database (Denmark)

Zhang, Weiwei; Chen, Ming

2013-01-01

As a part of the research project aimed at developing a thermodynamic database of the La-Sr-Co-Fe-O system for applications in Solid Oxide Fuel Cells (SOFCs), the Co-Fe-O subsystem was thermodynamically re-modeled in the present work using the CALPHAD methodology. The solid phases were described...... using the Compound Energy Formalism (CEF) and the ionized liquid was modeled with the ionic two-sublattice model based on CEF. A set of self-consistent thermodynamic parameters was obtained eventually. Calculated phase diagrams and thermodynamic properties are presented and compared with experimental...

Astronaut Bone Medical Standards Derived from Finite Element (FE) Models of QCT Scans from Population Studies

Science.gov (United States)

Sibonga, J. D.; Feiveson, A. H.

2014-01-01

This work was accomplished in support of the Finite Element [FE] Strength Task Group, NASA Johnson Space Center [JSC], Houston, TX. This group was charged with the task of developing rules for using finite-element [FE] bone-strength measures to construct operating bands for bone health that are relevant to astronauts following exposure to spaceflight. FE modeling is a computational tool used by engineers to estimate the failure loads of complex structures. Recently, some engineers have used this tool to characterize the failure loads of the hip in population studies that also monitored fracture outcomes. A Directed Research Task was authorized in July, 2012 to investigate FE data from these population studies to derive these proposed standards of bone health as a function of age and gender. The proposed standards make use of an FE-based index that integrates multiple contributors to bone strength, an expanded evaluation that is critical after an astronaut is exposed to spaceflight. The current index of bone health used by NASA is the measurement of areal BMD. There was a concern voiced by a research and clinical advisory panel that the sole use of areal BMD would be insufficient to fully evaluate the effects of spaceflight on the hip. Hence, NASA may not have a full understanding of fracture risk, both during and after a mission, and may be poorly estimating in-flight countermeasure efficacy. The FE Strength Task Group - composed of principal investigators of the aforementioned population studies and of FE modelers -donated some of its population QCT data to estimate of hip bone strength by FE modeling for this specific purpose. Consequently, Human Health Countermeasures [HHC] has compiled a dataset of FE hip strengths, generated by a single FE modeling approach, from human subjects (approx.1060) with ages covering the age range of the astronauts. The dataset has been analyzed to generate a set of FE strength cutoffs for the following scenarios: a) Qualify an

Modeling Fe II Emission and Revised Fe II (UV) Empirical Templates for the Seyfert 1 Galaxy I Zw 1

Science.gov (United States)

Bruhweiler, F.; Verner, E.

2008-03-01

We use the narrow-lined broad-line region (BLR) of the Seyfert 1 galaxy, I Zw 1, as a laboratory for modeling the ultraviolet (UV) Fe II 2100-3050 Å emission complex. We calculate a grid of Fe II emission spectra representative of BLR clouds and compare them with the observed I Zw 1 spectrum. Our predicted spectrum for log [nH/(cm -3) ] = 11.0, log [ΦH/(cm -2 s-1) ] = 20.5, and ξ/(1 km s-1) = 20, using Cloudy and an 830 level model atom for Fe II with energies up to 14.06 eV, gives a better fit to the UV Fe II emission than models with fewer levels. Our analysis indicates (1) the observed UV Fe II emission must be corrected for an underlying Fe II pseudocontinuum; (2) Fe II emission peaks can be misidentified as that of other ions in active galactic nuclei (AGNs) with narrow-lined BLRs possibly affecting deduced physical parameters; (3) the shape of 4200-4700 Å Fe II emission in I Zw 1 and other AGNs is a relative indicator of narrow-line region (NLR) and BLR Fe II emission; (4) predicted ratios of Lyα, C III], and Fe II emission relative to Mg II λ2800 agree with extinction corrected observed I Zw 1 fluxes, except for C IV λ1549 (5) the sensitivity of Fe II emission strength to microturbulence ξ casts doubt on existing relative Fe/Mg abundances derived from Fe II (UV)/Mg II flux ratios. Our calculated Fe II emission spectra, suitable for BLRs in AGNs, are available at http://iacs.cua.edu/people/verner/FeII. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained at the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS 05-26555.

NifI inhibits nitrogenase by competing with Fe protein for binding to the MoFe protein

International Nuclear Information System (INIS)

Dodsworth, Jeremy A.; Leigh, John A.

2007-01-01

Reduction of substrate by nitrogenase requires direct electron transfer from the Fe protein to the MoFe protein. Inhibition of nitrogenase activity in Methanococcus maripaludis occurs when the regulatory protein NifI 1,2 binds the MoFe protein. This inhibition is relieved by 2-oxoglutarate. Here we present evidence that NifI 1,2 binding prevents association of the two nitrogenase components. Increasing amounts of Fe protein competed with NifI 1,2 , decreasing its inhibitory effect. NifI 1,2 prevented the co-purification of MoFe protein with a mutant form of the Fe protein that forms a stable complex with the MoFe protein, and NifI 1,2 was unable to bind to an AlF 4 - -stabilized Fe protein:MoFe protein complex. NifI 1,2 inhibited ATP- and MoFe protein-dependent oxidation of the Fe protein, and 2OG relieved this inhibition. These results support a model where NifI 1,2 competes with the Fe protein for binding to MoFe protein and prevents electron transfer

Photoionization of FE3+ Ions

International Nuclear Information System (INIS)

Ovchinnikov, O.; Schlachter, F.

2003-01-01

Photoionization of Fe3+ ions was studied for the first time using synchrotron radiation from the Advanced Light Source (ALS) and the merged-beams technique. Fe3+ ions were successfully produced using ferrocene in an electron cyclotron resonance ion source (ECR). The measured yield of Fe4+ photoions as a function of photon energy revealed the presence of resonances that correspond to excitation of autoionizing states. These resonances are superimposed upon the photoion yield produced by direct photoionization, which is a smooth, slowly decreasing function of energy. The spectra for the photoionization of Fe3+ will be analyzed and compared with theory. The data collected will also serve to test models for the propagation of light through ionized matter.

Mechanisms for Fe(III) oxide reduction in sedimentary environments

Science.gov (United States)

Nevin, Kelly P.; Lovely, Derek R.

2002-01-01

Although it was previously considered that Fe(III)-reducing microorganisms must come into direct contact with Fe(III) oxides in order to reduce them, recent studies have suggested that electron-shuttling compounds and/or Fe(III) chelators, either naturally present or produced by the Fe(III)-reducing microorganisms themselves, may alleviate the need for the Fe(III) reducers to establish direct contact with Fe(III) oxides. Studies with Shewanella alga strain BrY and Fe(III) oxides sequestered within microporous beads demonstrated for the first time that this organism releases a compound(s) that permits electron transfer to Fe(III) oxides which the organism cannot directly contact. Furthermore, as much as 450 w M dissolved Fe(III) was detected in cultures of S. alga growing in Fe(III) oxide medium, suggesting that this organism releases compounds that can solublize Fe(III) from Fe(III) oxide. These results contrast with previous studies, which demonstrated that Geobacter metallireducens does not produce electron-shuttles or Fe(III) chelators. Some freshwater aquatic sediments and groundwaters contained compounds, which could act as electron shuttles by accepting electrons from G. metallireducens and then transferring the electrons to Fe(III). However, other samples lacked significant electron-shuttling capacity. Spectroscopic studies indicated that the electron-shuttling capacity of the waters was not only associated with the presence of humic substances, but water extracts of walnut, oak, and maple leaves contained electron-shuttling compounds did not appear to be humic substances. Porewater from a freshwater aquatic sediment and groundwater from a petroleum-contaminated aquifer contained dissolved Fe(III) (4-16 w M), suggesting that soluble Fe(III) may be available as an electron acceptor in some sedimentary environments. These results demonstrate that in order to accurately model the mechanisms for Fe(III) reduction in sedimentary environments it will be necessary

Pt-Fe catalyst nanoparticles supported on single-wall carbon nanotubes: Direct synthesis and electrochemical performance for methanol oxidation

Science.gov (United States)

Ma, Xiaohui; Luo, Liqiang; Zhu, Limei; Yu, Liming; Sheng, Leimei; An, Kang; Ando, Yoshinori; Zhao, Xinluo

2013-11-01

Single-wall carbon nanotubes (SWCNTs) supported Pt-Fe nanoparticles have been prepared by one-step hydrogen arc discharge evaporation of carbon electrode containing both Pt and Fe metal elements. The formation of SWCNTs and Pt-Fe nanoparticles occur simultaneously during the evaporation process. High-temperature hydrogen treatment and hydrochloric acid soaking have been carried out to purify and activate those materials in order to obtain a new type of Pt-Fe/SWCNTs catalyst for methanol oxidation. The Pt-Fe/SWCNTs catalyst performs much higher electrocatalytic activity for methanol oxidation, better stability and better durability than a commercial Pt/C catalyst according to the electrochemical measurements, indicating that it has a great potential for applications in direct methanol fuel cells.

An Improved Model for FE Modeling and Simulation of Closed Cell Al-Alloy Foams

OpenAIRE

Hasan, MD. Anwarul

2010-01-01

Cell wall material properties of Al-alloy foams have been derived by a combination of nanoindentation experiment and numerical simulation. Using the derived material properties in FE (finite element) modeling of foams, the existing constitutive models of closed-cell Al-alloy foams have been evaluated against experimental results. An improved representative model has been proposed for FE analysis of closed-cell Al-alloy foams. The improved model consists of a combination of spherical and cruci...

Constructing reservoir-scale 3D geomechanical FE-models. A refined workflow for model generation and calculation

Energy Technology Data Exchange (ETDEWEB)

Fischer, K.; Henk, A. [Technische Univ. Darmstadt (Germany). Inst. fuer Angewandte Geowissenschaften

2013-08-01

The tectonic stress field strongly affects the optimal exploitation of conventional and unconventional hydrocarbon reservoirs. Amongst others, wellbore stability, orientation of hydraulically induced fractures and - particularly in fractured reservoirs - permeability anisotropies depend on the magnitudes and orientations of the recent stresses. Geomechanical reservoir models can provide unique insights into the tectonic stress field revealing the local perturbations resulting from faults and lithological changes. In order to provide robust predictions, such numerical models are based on the finite element (FE) method and account for the complexities of real reservoirs with respect to subsurface geometry, inhomogeneous material distribution and nonlinear rock mechanical behavior. We present a refined workflow for geomechanical reservoir modeling which allows for an easier set-up of the model geometry, high resolution submodels and faster calculation times due to element savings in the load frame. Transferring the reservoir geometry from the geological subsurface model, e.g., a Petrel {sup registered} project, to the FE model represents a special challenge as the faults are discontinuities in the numerical model and no direct interface exists between the two software packages used. Point clouds displaying faults and lithostratigraphic horizons can be used for geometry transfer but this labor-intensive approach is not feasible for complex field-scale models with numerous faults. Instead, so-called Coon's patches based on horizon lines, i.e. the intersection lines between horizons and faults, are well suited to re-generate the various surfaces in the FE software while maintaining their topology. High-resolution submodels of individual fault blocks can be incorporated into the field-scale model. This allows to consider both a locally refined mechanical stratigraphy and the impact of the large-scale fault pattern. A pressure load on top of the model represents the

Probing Fe (III)/Fe (II) redox potential in a clayey material

International Nuclear Information System (INIS)

Tournassat, Christophe; Chainet, Fabien; Betelu, Stephanie; Hadi, Jebril; Gaucher, Eric C.; Ignatiadis, Ioannis; Greneche, Jean-Marc; Charlet, Laurent

2010-01-01

Document available in extended abstract form only. Redox is one of the main factors affecting the migration of redox-sensitive radionuclides. As a consequence reducing conditions are considered of strategic importance for the confinement properties of a clayey formation towards nuclear waste. A representative redox potential of clay formation such as Callovian- Oxfordian (COx) can be derived from thermodynamic calculations considering equilibrium between observed redox phases such as pyrite and siderite. However, there is little information on the reactivity of the different reservoirs of redox constituents in this type of complex material. The present study aims at investigating the reactivity of the Fe(III)/Fe(II) redox couple in the structure of clay minerals using different investigation methods: electrochemistry and O 2 reduction kinetic experiments. Clay modified electrodes were specifically designed to probe Fe(III)/Fe(II) redox potential in the structure of clay minerals. The clay fraction of a Callovian-Oxfordian argillite sample originating from the same level than ANDRA underground research laboratory was used after pre-treatment to remove organic matter and accessory minerals such as pyrite that could influence redox potential measurements. These electrodes were used to verify the validity of the model of Favre et al. (2006) that links the redox potential (E clay ) to the the Fe(II)/Fe tot ratio in the structure (m rel ), the pH and the sodium concentration in solution: equation 1. The good agreement between direct potential measurements and model prediction provides a strong evidence of the relevance of this model in our experimental conditions although the clay composition and its too low Fe content do not a priori fulfil the conditions set by Drits and Manceau (2000) for the calculation of K 0 parameter. Following the verification of the model, we tried to apply it to the specific case of a Callovian-Oxfordian sample that had been very well preserved

Thermodynamic modeling of the Sr-Co-Fe-O system

DEFF Research Database (Denmark)

Zhang, Wei Wei; Povoden-Karadeniz, Erwin; Chen, Ming

2016-01-01

This paper reviews and assesses phase equilibria and thermodynamic properties of phases in the Sr-Co-Fe-O system, with a focus on oxides, especially the SrCo1 - xFexO3 - δ perovskite. In our work, the SrCo1 - xFexO3 - δ perovskite was modeled with a three-sublattice model, where the three...... sublattices correspond to the A, B and oxygen sites in an ABO3 perovskite, respectively. A number of other important ternary oxide phases in Sr-Co-O and Sr-Co-Fe-O were also considered. Available thermodynamic and phase diagram data were carefully assessed. A thermodynamic description of Sr-Co-O was derived...... using the CALPHAD approach and was further extrapolated to that of Sr-Co-Fe-O. The thermodynamic database of Sr-Co-Fe-O established in this work allows for calculating phase diagrams, thermodynamic properties, cation distribution and defect chemistry properties, and therefore enables material...

Calibrating and validating a FE model for long-term behavior of RC beams

Directory of Open Access Journals (Sweden)

Tošić Nikola D.

2014-01-01

Full Text Available This study presents the research carried out in finding an optimal finite element (FE model for calculating the long-term behavior of reinforced concrete (RC beams. A multi-purpose finite element software DIANA was used. A benchmark test in the form of a simply supported beam loaded in four point bending was selected for model calibration. The result was the choice of 3-node beam elements, a multi-directional fixed crack model with constant stress cut-off, nonlinear tension softening and constant shear retention and a creep and shrinkage model according to CEB-FIP Model Code 1990. The model was then validated on 14 simply supported beams and 6 continuous beams. Good agreement was found with experimental results (within ±15%.

Monolayer-directed Assembly and Magnetic Properties of FePt Nanoparticles on Patterned Aluminum Oxide

NARCIS (Netherlands)

Yildirim, O.; Gang, T.; Kinge, S.S.; Reinhoudt, David; Blank, David H.A.; van der Wiel, Wilfred Gerard; Rijnders, Augustinus J.H.M.; Huskens, Jurriaan

2010-01-01

FePt nanoparticles (NPs) were assembled on aluminum oxide substrates, and their ferromagnetic properties were studied before and after thermal annealing. For the first time, phosph(on)ates were used as an adsorbate to form self-assembled monolayers (SAMs) on alumina to direct the assembly of NPs

Monolayer-directed Assembly and Magnetic Properties of FePt Nanoparticles on Patterned Aluminum Oxide

Directory of Open Access Journals (Sweden)

Guus Rijnders

2010-03-01

Full Text Available FePt nanoparticles (NPs were assembled on aluminum oxide substrates, and their ferromagnetic properties were studied before and after thermal annealing. For the first time, phosph(onates were used as an adsorbate to form self-assembled monolayers (SAMs on alumina to direct the assembly of NPs onto the surface. The Al2O3 substrates were functionalized with aminobutylphosphonic acid (ABP or phosphonoundecanoic acid (PNDA SAMs or with poly(ethyleneimine (PEI as a reference. FePt NPs assembled on all of these monolayers, but much less on unmodified Al2O3, which shows that ligand exchange at the NPs is the most likely mechanism of attachment. Proper modification of the Al2O3 surface and controlling the immersion time of the modified Al2O3 substrates into the FePt NP solution resulted in FePt NPs assembly with controlled NP density. Alumina substrates were patterned by microcontact printing using aminobutylphosphonic acid as the ink, allowing local NP assembly. Thermal annealing under reducing conditions (96%N2/4%H2 led to a phase change of the FePt NPs from the disordered FCC phase to the ordered FCT phase. This resulted in ferromagnetic behavior at room temperature. Such a process can potentially be applied in the fabrication of spintronic devices.

Strong 3D and 1D magnetism in hexagonal Fe-chalcogenides FeS and FeSe vs. weak magnetism in hexagonal FeTe.

Science.gov (United States)

Parker, David S

2017-06-13

We present a comparative theoretical study of the hexagonal forms of the Fe-chalcogenides FeS, FeSe and FeTe with their better known tetragonal forms. While the tetragonal forms exhibit only an incipient antiferromagnetism and experimentally show superconductivity when doped, the hexagonal forms of FeS and FeSe display a robust magnetism. We show that this strong magnetism arises from a van Hove singularity associated with the direct Fe-Fe c-axis chains in the generally more three-dimensional NiAs structure. We also find that hexagonal FeTe is much less magnetic than the other two hexagonal materials, so that unconventional magnetically-mediated superconductivity is possible, although a large T c value is unlikely.

A Structural Molar Volume Model for Oxide Melts Part III: Fe Oxide-Containing Melts

Science.gov (United States)

Thibodeau, Eric; Gheribi, Aimen E.; Jung, In-Ho

2016-04-01

As part III of this series, the model is extended to iron oxide-containing melts. All available experimental data in the FeO-Fe2O3-Na2O-K2O-MgO-CaO-MnO-Al2O3-SiO2 system were critically evaluated based on the experimental condition. The variations of FeO and Fe2O3 in the melts were taken into account by using FactSage to calculate the Fe2+/Fe3+ distribution. The molar volume model with unary and binary model parameters can be used to predict the molar volume of the molten oxide of the Li2O-Na2O-K2O-MgO-CaO-MnO-PbO-FeO-Fe2O3-Al2O3-SiO2 system in the entire range of compositions, temperatures, and oxygen partial pressures from Fe saturation to 1 atm pressure.

Linearized Flux Evolution (LiFE): A technique for rapidly adapting fluxes from full-physics radiative transfer models

Science.gov (United States)

Robinson, Tyler D.; Crisp, David

2018-05-01

Solar and thermal radiation are critical aspects of planetary climate, with gradients in radiative energy fluxes driving heating and cooling. Climate models require that radiative transfer tools be versatile, computationally efficient, and accurate. Here, we describe a technique that uses an accurate full-physics radiative transfer model to generate a set of atmospheric radiative quantities which can be used to linearly adapt radiative flux profiles to changes in the atmospheric and surface state-the Linearized Flux Evolution (LiFE) approach. These radiative quantities describe how each model layer in a plane-parallel atmosphere reflects and transmits light, as well as how the layer generates diffuse radiation by thermal emission and by scattering light from the direct solar beam. By computing derivatives of these layer radiative properties with respect to dynamic elements of the atmospheric state, we can then efficiently adapt the flux profiles computed by the full-physics model to new atmospheric states. We validate the LiFE approach, and then apply this approach to Mars, Earth, and Venus, demonstrating the information contained in the layer radiative properties and their derivatives, as well as how the LiFE approach can be used to determine the thermal structure of radiative and radiative-convective equilibrium states in one-dimensional atmospheric models.

Modeling on Fe-Cr microstructure: evolution with Cr content

International Nuclear Information System (INIS)

Diaz Arroyo, D.; Perlado, J.M.; Hernandez-Mayoral, M.; Caturla, M.J.; Victoria, M.

2007-01-01

Full text of publication follows: The minimum energy configuration of interstitials in the Fe-Cr system, which is the base for the low activation steels being developed in the European fusion reactor materials community, is determined by magnetism. Magnetism plays also a role in the atomic configurations found with increasing Cr content. Results will be presented from a program in which the microstructure evolution produced after heavy ion irradiation in the range from room temperature to 80 K is studied as a function of the Cr content in alloys produced under well controlled conditions, i.e. from high purity elements and with adequate heat treatment. It is expected that these measurements will serve as matrix for model validation. The first step in such modeling sequence is being performed by modeling the evolution of displacement cascades in Fe using the Dudarev -Derlet and Mendeleev potentials for Fe and the Caro potential for Fe-Cr. It is of particular interest to study the evolution of high-energy cascades, where an attempt will be made to clarify the role of the evolution of sub-cascades. Kinetic Monte Carlo (kMC) techniques will be used then to simulate the defect evolution. A new parallel kMC code is being implemented for this purpose. (authors)

Spin structure of exchange biased heterostructures. Fe/MnF{sub 2} and Fe/FeF{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Sahoo, B

2006-12-18

In this work, the {sup 57}Fe probe layer technique is used in order to investigate the depth- and temperature-dependent Fe-layer spin structure of exchange biased Fe/MnF{sub 2} and Fe/FeF{sub 2} (pseudo-twinned) antiferromagnetic (AFM) systems by conversion electron Moessbauer spectroscopy (CEMS) and nuclear resonant scattering (NRS) of synchrotron radiation. Two kinds of samples with a 10 A {sup 57}Fe probe layer directly at or 35 A away from the interface, labeled as interface and center sample, respectively, were studied in this work. The results obtained by CEMS for Fe/MnF{sub 2} suggests that, at 80 K, i.e., above T{sub N}=67 K of MnF{sub 2}, the remanent state Fe-layer spin structure of the two studied samples are slightly different due to their different microstructure. In the temperature range from 300 K to 80 K, the Fe-layer spin structure does not change just by zero-field cooling the sample in remanence. For Fe/FeF{sub 2}, a continuous non-monotonic change of the remanent-state Fe spin structure was observed by cooling from 300 K to 18 K. NRS of synchrotron radiation was used to investigate the temperature- and depth-dependent Fe-layer spin structure during magnetization reversal in pseudo-twinned Fe/MnF{sub 2}. A depthdependent Fe spin structure in an applied magnetic field (applied along the bisector of the twin domains) was observed at 10 K, where the Fe spins closer to the interface are not aligned along the field direction. The depth-dependence disappears at 150 K. (orig.)

Strong 3D and 1D magnetism in hexagonal Fe-chalcogenides FeS and FeSe vs. weak magnetism in hexagonal FeTe

Energy Technology Data Exchange (ETDEWEB)

Parker, David S. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

2017-06-13

We present a comparative theoretical study of the hexagonal forms of the Fe-chalcogenides FeS, FeSe and FeTe with their better known tetragonal forms. While the tetragonal forms exhibit only an incipient antiferromagnetism and experimentally show superconductivity when doped, the hexagonal forms of FeS and FeSe display a robust magnetism. We show that this strong magnetism arises from a van Hove singularity associated with the direct Fe-Fe c-axis chains in the generally more three-dimensional NiAs structure. We also find that hexagonal FeTe is much less magnetic than the other two hexagonal materials, so that unconventional magnetically-mediated superconductivity is possible, although a large T_c value is unlikely.

Giant Enhancement of Magnetostrictive Response in Directionally-Solidified Fe83Ga17Erx Compounds

Directory of Open Access Journals (Sweden)

Radhika Barua

2018-06-01

Full Text Available We report, for the first time, correlations between crystal structure, microstructure and magnetofunctional response in directionally solidified [110]-textured Fe83Ga17Erx (0 < x < 1.2 alloys. The morphology of the doped samples consists of columnar grains, mainly composed of a matrix phase and precipitates of a secondary phase deposited along the grain boundary region. An enhancement of more than ~275% from ~45 to 170 ppm is observed in the saturation magnetostriction value (λs of Fe83Ga17Erx alloys with the introduction of small amounts of Er. Moreover, it was noted that the low field derivative of magnetostriction with respect to an applied magnetic field (i.e., dλs/dHapp for Happ up to 1000 Oe increases by ~230% with Er doping (dλs/dHapp,FeGa= 0.045 ppm/Oe; dλs/dHapp,FeGaEr= 0.15 ppm/Oe. The enhanced magnetostrictive response of the Fe83Ga17Erx alloys is ascribed to an amalgamation of microstructural and electronic factors, namely: (i improved grain orientation and local strain effects due to deposition of Er in the intergranular region; and (ii strong local magnetocrystalline anisotropy, due to the highly anisotropic localized nature of the 4f electronic charge distribution of the Er atom. Overall, this work provides guidelines for further improving galfenol-based materials systems for diverse applications in the power and energy sector.

L1{sub 0} phase transition in FePt thin films via direct interface reaction

Energy Technology Data Exchange (ETDEWEB)

Li Xiaohong; Sun Hongyu; Wang Fengqing; Li Wei; Zhang Xiangyi [State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, 066004 Qinhuangdao (China); Liu Baoting; Guo Jianxin [College of Physics Science and Technology, Hebei University, 071002 Baoding (China)], E-mail: xyzh66@ysu.edu.cn

2008-12-07

Lowering the L1{sub 0} ordering temperature of FePt films is of great significance for their application as an ultrahigh density magnetic recording medium. In this study, the L1{sub 0} ordering process of FePt thin films deposited directly on Si substrates has been significantly accelerated by the interface reaction between the thin film and the Si substrate, and thus the thin films show a low L1{sub 0} ordering temperature of T = 310 deg. C as compared with those deposited on Si/SiO{sub 2} substrates. The accelerated L1{sub 0} ordering transition is predominantly dependent on the rapid growth of the ordered domains during the interface reaction. The film thickness has an important effect on the interface reaction and thus can be used to tune the L1{sub 0} ordering process of the FePt films.

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

Science.gov (United States)

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

2016-11-09

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), plant dry matter yield, and the mass fractions of important mineral elements in the plant were quantified in a greenhouse pot experiment. All three Fe chelates increased SPAD index and dry matter yield compared to the control. The effect of FeHBED on chlorophyll production was visible over a longer time span than that of FeEDDHA and FeEDDHMA. Additionally, FeHBED did not suppress Mn uptake as much as the other Fe chelates. Compared to the other Fe chelates, total Fe content in the young leaves was lower in the FeHBED treatment; however, total Fe content was not directly related to chlorophyll production and biomass yield. For each chelate, the ortho-ortho isomer was found to be more effective than the other isomers evaluated.

Experimental investigation and thermodynamic calculation of the Fe-Mg-Mn and Fe-Mg-Ni systems

Energy Technology Data Exchange (ETDEWEB)

Wang, Peisheng; Zhao, Jingrui; Xu, Honghui; Liu, Shuhong; Ouyang, Hongwu [Central South Univ., Hunan (China). State Key Lab. of Powder Metallurgy; Du, Yong [Central South Univ., Hunan (China). State Key Lab. of Powder Metallurgy; Harbin Institute of Technology (China). State Key Lab. of Advanced Welding Production Technology; Gang, Tie; Fen, Jicai [Harbin Institute of Technology (China). State Key Lab. of Advanced Welding Production Technology; Zhang, Lijun [Central South Univ., Hunan (China). State Key Lab. of Powder Metallurgy; Bochum Univ. (Germany). ICAMS Inst.; He, Cuiyun [Guangxi Univ. (China). College of Physical Science and Technology

2011-01-15

Based on the thermodynamic calculations extrapolated from the corresponding binary sub-systems, four decisive alloys in the Fe-Mg-Mn system and three in the Fe-Mg-Ni system were selected and prepared using a powder metallurgy method to measure the isothermal sections at 500 C in both systems. The prepared samples were annealed at 500 C, and then subjected to X-ray diffraction, optical microscopy, scanning electron microscopy with energy-dispersive X-ray spectrometry as well as electron probe microanalysis. Taking into account the presently obtained experimental data and the experimental data available in the literature, thermodynamic modeling was performed for the above systems. It was found that a direct extrapolation from the corresponding three binary systems can well reproduce all the experimental data in the Fe-Mg-Mn system, while two thermodynamic parameters are needed in the Fe-Mg-Ni system to fit all the experimental data. The liquidus projections and reaction schemes for the Fe-Mg-Mn and Fe-Mg-Ni systems are also presented. (orig.)

Carbon-Supported Pd and PdFe Alloy Catalysts for Direct Methanol Fuel Cell Cathodes

Directory of Open Access Journals (Sweden)

Luis M. Rivera Gavidia

2017-05-01

Full Text Available Direct methanol fuel cells (DMFCs are electrochemical devices that efficiently produce electricity and are characterized by a large flexibility for portable applications and high energy density. Methanol crossover is one of the main obstacles for DMFC commercialization, forcing the search for highly electro-active and methanol tolerant cathodes. In the present work, carbon-supported Pd and PdFe catalysts were synthesized using a sodium borohydride reduction method and physico-chemically characterized using transmission electron microscopy (TEM and X-ray techniques such as photoelectron spectroscopy (XPS, diffraction (XRD and energy dispersive spectroscopy (EDX. The catalysts were investigated as DMFC cathodes operating at different methanol concentrations (up to 10 M and temperatures (60 °C and 90 °C. The cell based on PdFe/C cathode presented the best performance, achieving a maximum power density of 37.5 mW·cm−2 at 90 °C with 10 M methanol, higher than supported Pd and Pt commercial catalysts, demonstrating that Fe addition yields structural changes to Pd crystal lattice that reduce the crossover effects in DMFC operation.

First-principles approach to the dynamic magnetoelectric couplings for the non-reciprocal directional dichroism in BiFeO3

Science.gov (United States)

Lee, Jun Hee; Kézsmáki, István; Fishman, Randy S.

2016-04-01

Due to the complicated magnetic and crystallographic structures of BiFeO3, its magnetoelectric (ME) couplings and microscopic model Hamiltonian remain poorly understood. By employing a first-principles approach, we uncover all possible ME couplings associated with the spin-current (SC) and exchange-striction (ES) polarizations, and construct an appropriate Hamiltonian for the long-range spin-cycloid in BiFeO3. First-principles calculations are used to understand the microscopic origins of the ME couplings. We find that inversion symmetries broken by ferroelectric and antiferroelectric distortions induce the SC and the ES polarizations, which cooperatively produce the dynamic ME effects in BiFeO3. A model motivated by first principles reproduces the absorption difference of counter-propagating light beams called non-reciprocal directional dichroism. The current paper focuses on the spin-driven (SD) polarizations produced by a dynamic electric field, i.e. the dynamic ME couplings. Due to the inertial properties of Fe, the dynamic SD polarizations differ significantly from the static SD polarizations. Our systematic approach can be generally applied to any multiferroic material, laying the foundation for revealing hidden ME couplings on the atomic scale and for exploiting optical ME effects in the next generation of technological devices such as optical diodes. This manuscript has been written by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the US Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan.

Prediction on electronic structure of CH3NH3PbI3/Fe3O4 interfaces

Science.gov (United States)

Hou, Xueyao; Wang, Xiaocha; Mi, Wenbo; Du, Zunfeng

2018-01-01

The interfacial electronic structures of CH3NH3PbI3(MAPbI3)/Fe3O4 heterostructures are predicted by density functional theory. Four models (MAI/FeBO, PbI2/FeBO, MAI/FeA and PbI2/FeA) are included. Especially, a half-metal to semiconductor transition of Fe3O4 appears in PbI2/FeA model. A series of electric field is added to PbI2/FeA model, and a direct-indirect bandgap transition of Fe3O4 appears at a 500-kV/cm field. The electric field can control the bandgap of Fe3O4 in PbI2/FeA model by modulating the hybridization. The prediction of spin-related bandgap characteristic in MAPbI3/Fe3O4 is meaningful for further study.

Effects of Fe fine powders doping on hot deformed NdFeB magnets

International Nuclear Information System (INIS)

Lin, Min; Wang, Huijie; Zheng, Jingwu; Yan, Aru

2015-01-01

The composite NdFeB magnets with blending melt-spun flakes and Fe fine powders were prepared by the hot-pressed and hot-deformed route. Characterizations of the hot-deformed NdFeB magnets affected by the doped Fe powders were tested. The doped Fe powders decrease the hot-deformed pressure when the strain is between 15 and 50%. XRD patterns show that the doped Fe powders have little influence on the c-axis alignment of hot-deformed NdFeB magnets in the press direction. The B r and the (BH) max get improved when the doped Fe powders are less than 3 wt%. The doped Fe of hot-deformed NdFeB magnets exists in the elongated state and the spherical state surrounded by the Nd-rich phase. With the Fe fraction increasing, the potential of magnet moves to the positive direction and the diameter of the Nyquist arc becomes larger, which indicate that the corrosion resistance improved effectively. The bending strength was enhanced by the elongated α-Fe phase embedded in the matrix 2:14:1 phase. - Highlights: • The doped Fe powders have little influence on the c-axis alignment of magnets. • The elongated Fe powders are more than the spherical Fe powders in the magnets. • The corrosion resistance is improved effectively with the increasing Fe fraction. • The bending strength is enhanced by the elongated α-Fe phase embedded in the matrix

Effects of Fe fine powders doping on hot deformed NdFeB magnets

Energy Technology Data Exchange (ETDEWEB)

Lin, Min, E-mail: linm@nimte.ac.cn [Ningbo Institute of Material Technology & Engineering Chinese Academy of Science, Ningbo 315201 (China); Wang, Huijie [Ningbo Jinji Strong Magnetic Material Company, Ningbo 315041 (China); Zheng, Jingwu [Zhejiang University of Technology, Hangzhou 310014 (China); Yan, Aru [Ningbo Institute of Material Technology & Engineering Chinese Academy of Science, Ningbo 315201 (China)

2015-04-01

The composite NdFeB magnets with blending melt-spun flakes and Fe fine powders were prepared by the hot-pressed and hot-deformed route. Characterizations of the hot-deformed NdFeB magnets affected by the doped Fe powders were tested. The doped Fe powders decrease the hot-deformed pressure when the strain is between 15 and 50%. XRD patterns show that the doped Fe powders have little influence on the c-axis alignment of hot-deformed NdFeB magnets in the press direction. The B{sub r} and the (BH){sub max} get improved when the doped Fe powders are less than 3 wt%. The doped Fe of hot-deformed NdFeB magnets exists in the elongated state and the spherical state surrounded by the Nd-rich phase. With the Fe fraction increasing, the potential of magnet moves to the positive direction and the diameter of the Nyquist arc becomes larger, which indicate that the corrosion resistance improved effectively. The bending strength was enhanced by the elongated α-Fe phase embedded in the matrix 2:14:1 phase. - Highlights: • The doped Fe powders have little influence on the c-axis alignment of magnets. • The elongated Fe powders are more than the spherical Fe powders in the magnets. • The corrosion resistance is improved effectively with the increasing Fe fraction. • The bending strength is enhanced by the elongated α-Fe phase embedded in the matrix.

Investigation on the formation of the preferred orientations in a TbDyFe alloy with directional solidification

International Nuclear Information System (INIS)

Jiang Chengbao; Xu Huibin

1999-01-01

The formation of the preferred orientations in a TbDyFe alloy was studied by transmission electron microscopy (TEM). It was found that there were several different preferred orientations in the experimental TbDyFe alloy with directional solidification. left angle 110 right angle, left angle 112 right angle and left angle 113 right angle preferred orientations were observed in this alloy solidified by our self-made super high gradient temperature directional solidification device. The preferred orientations changed with the variation of the solidification conditions. Two {111} twinning systems resulted in the left angle 110 right angle preferred orientation and a single {111} twinning system resulted in the left angle 112 right angle preferred orientation. The twinning displacement was observed and this formatted the left angle 113 right angle preferred orientation. (orig.)

Atom exchange between aqueous Fe(II) and structural Fe in clay minerals.

Science.gov (United States)

Neumann, Anke; Wu, Lingling; Li, Weiqiang; Beard, Brian L; Johnson, Clark M; Rosso, Kevin M; Frierdich, Andrew J; Scherer, Michelle M

2015-03-03

Due to their stability toward reductive dissolution, Fe-bearing clay minerals are viewed as a renewable source of Fe redox activity in diverse environments. Recent findings of interfacial electron transfer between aqueous Fe(II) and structural Fe in clay minerals and electron conduction in octahedral sheets of nontronite, however, raise the question whether Fe interaction with clay minerals is more dynamic than previously thought. Here, we use an enriched isotope tracer approach to simultaneously trace Fe atom movement from the aqueous phase to the solid ((57)Fe) and from the solid into the aqueous phase ((56)Fe). Over 6 months, we observed a significant decrease in aqueous (57)Fe isotope fraction, with a fast initial decrease which slowed after 3 days and stabilized after about 50 days. For the aqueous (56)Fe isotope fraction, we observed a similar but opposite trend, indicating that Fe atom movement had occurred in both directions: from the aqueous phase into the solid and from the solid into aqueous phase. We calculated that 5-20% of structural Fe in clay minerals NAu-1, NAu-2, and SWa-1 exchanged with aqueous Fe(II), which significantly exceeds the Fe atom layer exposed directly to solution. Calculations based on electron-hopping rates in nontronite suggest that the bulk conduction mechanism previously demonstrated for hematite1 and suggested as an explanation for the significant Fe atom exchange observed in goethite2 may be a plausible mechanism for Fe atom exchange in Fe-bearing clay minerals. Our finding of 5-20% Fe atom exchange in clay minerals indicates that we need to rethink how Fe mobility affects the macroscopic properties of Fe-bearing phyllosilicates and its role in Fe biogeochemical cycling, as well as its use in a variety of engineered applications, such as landfill liners and nuclear repositories.

Ce-Fe-O mixed oxide as oxygen carrier for the direct partial oxidation of methane to syngas

Institute of Scientific and Technical Information of China (English)

魏永刚; 王华; 李孔斋

2010-01-01

The Ce-Fe-O mixed oxide with a ratio of Ce/Fe=7:3, which was prepared by coprecipitation method and employed as oxygen carrier, for direct partial oxidation of methane to syngas in the absence of gaseous oxygen was explored. The mixed oxide was characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM), and the catalytic performances were studied in a fixed-bed quartz reactor and a thermogravimetric reactor, respectively. Approximately 99.4% H2 se...

Photocatalytic degradation of textile dye direct orange 26 by using CoFe2O4/Ag2O

International Nuclear Information System (INIS)

Azhdari, F.; Mehdipour Ghazi, M.

2016-01-01

The magnetic and recyclable nanoparticles of CoFe 2 O 4 were synthesized by a reverse co-precipitation process. Sonication was used to couple the CoFe 2 O 4 surface with Ag 2 O. The characteristics and optical properties of the catalyst were studied by powder X-ray diffraction, UV–visible reflectance spectroscopy and scanning electron microscopy analyses. Pure CoFe 2 O 4 and CoFe 2 O 4 /Ag 2 O were utilized to determine the visible light photo catalytic degradation of Direct Orange 26. The effects of p H, the initial concentration of catalyst and initial dye concentration on the photo catalytic process were investigated. It was found that the presence of Ag 2 O remarkably improved the photo catalytic adsorption capacity and degradation efficiency of CoFe 2 O 4 /Ag 2 O when compared with the pure CoFe 2 O 4 . Moreover, due to the magnetic behavior of CoFe 2 O 4 , these coupled nanoparticles can be easily separated from the aqueous solution by applying an external magnetic field. The prepared Ag 2 O-modified CoFe 2 O 4 exhibited much higher (about 40%) photo catalytic activity than the unmodified one. The results showed that the loading of the Ag 2 O significantly improved the photo catalytic performance of the CoFe 2 O 4 in which the Ag 2 O acted as a charge carrier to capture the delocalized electrons.

Direct Synthesis of Fe3C-Functionalized Graphene by High Temperature Autoclave Pyrolysis for Oxygen Reduction

DEFF Research Database (Denmark)

Hu, Yang; Jensen, Jens Oluf; Zhang, Wei

2014-01-01

We present a novel approach to direct fabrication of few-layer graphene sheets with encapsulated Fe3C nanoparticles from pyrolysis of volatile non-graphitic precursors without any substrate. This one-step autoclave approach is facile and potentially scalable for production. Tested as an electroca...

State of art in FE-based fuel performance codes

International Nuclear Information System (INIS)

Kim, Hyo Chan; Yang, Yong Sik; Kim, Dae Ho; Bang, Je Geon; Kim, Sun Ki; Koo, Yang Hyun

2013-01-01

Fuel performance codes approximate this complex behavior using an axisymmetric, axially-stacked, one-dimensional radial representation to save computation cost. However, the need for improved modeling of PCMI and, particularly, the importance of multidimensional capability for accurate fuel performance simulation has been identified as safety margin decreases. Finite element (FE) method that is reliable and proven solution in mechanical field has been introduced into fuel performance codes for multidimensional analysis. The present state of the art in numerical simulation of FE-based fuel performance predominantly involves 2-D axisymmetric model and 3-D volumetric model. The FRAPCON and FRAPTRAN own 1.5-D and 2-D FE model to simulate PCMI and cladding ballooning. In 2-D simulation, the FALCON code, developed by EPRI, is a 2-D (R-Z and R-θ) fully thermal-mechanically coupled steady-state and transient FE-based fuel behavior code. The French codes TOUTATIS and ALCYONE which are 3-D, and typically used to investigate localized behavior. In 2008, the Idaho National Laboratory (INL) has been developing multidimensional (2-D and 3-D) nuclear fuel performance code called BISON. In this paper, the current state of FE-based fuel performance code and their models are presented. Based on investigation into the codes, requirements and direction of development for new FE-based fuel performance code can be discussed. Based on comparison of models in FE-based fuel performance code, status of art in the codes can be discussed. A new FE-based fuel performance code should include typical pellet and cladding models which all codes own. In particular, specified pellet and cladding model such as gaseous swelling and high burnup structure (HBS) model should be developed to improve accuracy of code as well as consider AC condition. To reduce computation cost, the approximated gap and the optimized contact model should be also developed

Thermodynamic modeling of the Sr-Co-Fe-O system

DEFF Research Database (Denmark)

Zhang, Wei Wei; Povoden-Karadeniz, Erwin; Chen, Ming

2016-01-01

This paper reviews and assesses phase equilibria and thermodynamic properties of phases in the Sr-Co-Fe-O system, with a focus on oxides, especially the SrCo1 - xFexO3 - δ perovskite. In our work, the SrCo1 - xFexO3 - δ perovskite was modeled with a three-sublattice model, where the three...... sublattices correspond to the A, B and oxygen sites in an ABO3 perovskite, respectively. A number of other important ternary oxide phases in Sr-Co-O and Sr-Co-Fe-O were also considered. Available thermodynamic and phase diagram data were carefully assessed. A thermodynamic description of Sr-Co-O was derived...

A subsurface Fe-silicate weathering microbiome

Science.gov (United States)

Napieralski, S. A.; Buss, H. L.; Roden, E. E.

2017-12-01

Traditional models of microbially mediated weathering of primary Fe-bearing minerals often invoke organic ligands (e.g. siderophores) used for nutrient acquisition. However, it is well known that the oxidation of Fe(II) governs the overall rate of Fe-silicate mineral dissolution. Recent work has demonstrated the ability of lithtrophic iron oxidizing bacteria (FeOB) to grow via the oxidation of structural Fe(II) in biotite as a source of metabolic energy with evidence suggesting a direct enzymatic attack on the mineral surface. This process necessitates the involvement of dedicated outer membrane proteins that interact with insoluble mineral phases in a process known as extracellular electron transfer (EET). To investigate the potential role FeOB in a terrestrial subsurface weathering system, samples were obtained from the bedrock-saprolite interface (785 cm depth) within the Rio Icacos Watershed of the Luquillo Mountains in Puerto Rico. Prior geochemical evidence suggests the flux of Fe(II) from the weathering bedrock supports a robust lithotrophic microbial community at depth. Current work confirms the activity of microorganism in situ, with a marked increase in ATP near the bedrock-saprolite interface. Regolith recovered from the interface was used as inoculum to establish enrichment cultures with powderized Fe(II)-bearing minerals serving as the sole energy source. Monitoring of the Fe(II)/Fe(total) ratio and ATP generation suggests growth of microorganisms coupled to the oxidation of mineral bound Fe(II). Analysis of 16S rRNA gene and shotgun metagenomic libraries from in situ and enrichment culture samples lends further support to FeOB involvement in the weathering process. Multiple metagenomic bins related to known FeOB, including Betaproteobacteria genera, contain homologs to model EET systems, including Cyc2 and MtoAB. Our approach combining geochemistry and metagenomics with ongoing microbiological and genomic characterization of novel isolates obtained

Interparticle interactions of FePt core and Fe{sub 3}O{sub 4} shell in FePt/Fe{sub 3}O{sub 4} magnetic nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Akbari, Hossein, E-mail: Akbari.ph@iauardabil.ac.ir [Department of Physics, Ardabil Branch, Islamic Azad University, Ardabil (Iran, Islamic Republic of); Zeynali, Hossein [Department of Physics, Kashan Branch, Islamic Azad University, Kashan (Iran, Islamic Republic of); Bakhshayeshi, Ali [Department of Physics, Mashhad Branch, Islamic Azad University, Mashhad (Iran, Islamic Republic of)

2016-02-22

Monodisperse FePt nanoparticles were successfully synthesized using simple wet chemical method. Fe{sub 3}O{sub 4} was used as a magnetic shell around each FePt nanoparticles. In FePt/Fe{sub 3}O{sub 4} core/shell system, core thickness is 2 nm and shell thickness varies from zero to 2.5 nm. A theoretical model presented to calculate the shell thickness dependence of Coercivity. Presented model is compared with the results from Stoner–Wohlfarth model to interpret the shell thickness dependence of Coercivity in FePt/Fe{sub 3}O{sub 4} core/shell nanoparticles. There is a difference between the results from Stoner–Wohlfarth model and experimental data when the shell thickness increases. In the presented model, the effects of interparticle exchange and random magneto crystalline anisotropy are added to the previous models of magnetization reversal for core/shell nanostructures in order to achieve a better agreement with experimental data. For magnetic shells in FePt/Fe{sub 3}O{sub 4} core/shell, effective coupling between particles increases with increasing shell thickness which leads to Coercivity destruction for stronger couplings. According to the boundary conditions, in the harder regions with higher exchange stiffness, there is small variation in magnetization and so the magnetization modes become more localized. We discussed both localized and non-localized magnetization modes. For non-zero shell thickness, non-localized modes propagate in the soft phase which effects the quality of particle exchange interactions. - Highlights: • Monodisperse FePt nanoparticles were successfully synthesized using simple wet chemical method. • Fe{sub 3}O{sub 4} was used as a magnetic shell around each FePt nanoparticles. • A theoretical model presented to calculate the shell thickness dependence of Coercivity. • Magnetic shells increase effective coupling between particles with increasing shell thickness. • Magnetization modes are more localized in the regions with

Fe(II)/Fe(III)-Catalyzed Intramolecular Didehydro-Diels-Alder Reaction of Styrene-ynes.

Science.gov (United States)

Mun, Hyeon Jin; Seong, Eun Young; Ahn, Kwang-Hyun; Kang, Eun Joo

2018-02-02

The intramolecular didehydro-Diels-Alder reaction of styrene-ynes was catalyzed by Fe(II) and Fe(III) to produce various naphthalene derivatives under microwave heating conditions. Mechanistic calculations found that the Fe(II) catalyst activates the styrenyl diene in an inverse-electron-demand Diels-Alder reaction, and the consecutive dehydrogenation reaction can be promoted by either Fe(II)-catalyzed direct dehydrogenation or an Fe(III)-catalyzed rearomatization/dehydrogenation pathway.

Experimental Investigation and Thermodynamic Modeling of the B2O3-FeO-Fe2O3-Nd2O3 System for Recycling of NdFeB Magnet Scrap

Science.gov (United States)

Jakobsson, Lars Klemet; Tranell, Gabriella; Jung, In-Ho

2017-02-01

NdFeB magnet scrap is an alternative source of neodymium that could have a significantly lower impact on the environment than current mining and extraction processes. Neodymium can be readily oxidized in the presence of oxygen, which makes it easy to recover neodymium in oxide form. Thermochemical data and phase diagrams for neodymium oxide containing systems is, however, very limited. Thermodynamic modeling of the B2O3-FeO-Fe2O3-Nd2O3 system was hence performed to obtain accurate phase diagrams and thermochemical properties of the system. Key phase diagram experiments were also carried out for the FeO-Nd2O3 system in saturation with iron to improve the accuracy of the present modeling. The modified quasichemical model was used to describe the Gibbs energy of the liquid oxide phase. The Gibbs energy functions of the liquid phase and the solids were optimized to reproduce all available and reliable phase diagram data, and thermochemical properties of the system. Finally the optimized database was applied to calculate conditions for selective oxidation of neodymium from NdFeB magnet waste.

Side impact injury prediction with fe simulations of the new advanced world sid fe dummy models

NARCIS (Netherlands)

Liu, Y.; Zhu, F.; Wang, Z.; Ratingen, M.R. van

2007-01-01

Two new World SID (50th and 5th) FE models were developed for providing virtual tools of predicting occupant injuries during vehicle side collisions. The virtual dummy models have been verified with their physical counterparts in aspects of lab certification tests, bio-fidelity and sled tests. Many

Structure and magnetism in Co/X, Fe/Si, and Fe/(FeSi) multilayers

Science.gov (United States)

Franklin, Michael Ray

Previous studies have shown that magnetic behavior in multilayers formed by repeating a bilayer unit comprised of a ferromagnetic layer and a non-magnetic spacer layer can be affected by small structural differences. For example, a macroscopic property such as giant magnetoresistance (GMR) is believed to depend significantly upon interfacial roughness. In this study, several complimentary structural probes were used to carefully characterize the structure of several sputtered multilayer systems-Co/Ag, Co/Cu, Co/Mo, Fe/Si, and Fe//[FeSi/]. X-ray diffraction (XRD) studies were used to examine the long-range structural order of the multilayers perpendicular to the plane of the layers. Transmission electron diffraction (TED) studies were used to probe the long-range order parallel to the layer plane. X-ray Absorption Fine Structure (XAFS) studies were used to determine the average local structural environment of the ferromagnetic atoms. For the Co/X systems, a simple correlation between crystal structure and saturation magnetization is discovered for the Co/Mo system. For the Fe/X systems, direct evidence of an Fe-silicide is found for the /[FeSi/] spacer layer but not for the Si spacer layer. Additionally, differences were observed in the magnetic behavior between the Fe in the nominally pure Fe layer and the Fe contained in the /[FeSi/] spacer layers.

Selective 15N labeling and direct observation by NMR of the active-site glutamine of Fe-containing superoxide dismutase

International Nuclear Information System (INIS)

Vance, Carrie K.; Kang, Young M.; Miller, Anne-Frances

1997-01-01

The glutamine in position 69 is one of only three conserved active-site amino acid differences between Fe- and Mn-containing superoxide dismutases (SODs). We have refined the conditions for extremely selective labeling of the side chains of glutamine with 15N, and thus obtained dramatically simplified spectra, despite the large size of Fe-SOD. The improved resolution afforded by such highly specific labeling permits the use of direct 15N detection to observe and assign Gln 69, even though its distance to the paramagnetic Fe2+ is only 5A. Selective glutamine side-chain labeling is inexpensive and has general utility for large (and paramagnet-containing) proteins

The transcriptional repressor protein NsrR senses nitric oxide directly via a [2Fe-2S] cluster.

Directory of Open Access Journals (Sweden)

Nicholas P Tucker

Full Text Available The regulatory protein NsrR, a member of the Rrf2 family of transcription repressors, is specifically dedicated to sensing nitric oxide (NO in a variety of pathogenic and non-pathogenic bacteria. It has been proposed that NO directly modulates NsrR activity by interacting with a predicted [Fe-S] cluster in the NsrR protein, but no experimental evidence has been published to support this hypothesis. Here we report the purification of NsrR from the obligate aerobe Streptomyces coelicolor. We demonstrate using UV-visible, near UV CD and EPR spectroscopy that the protein contains an NO-sensitive [2Fe-2S] cluster when purified from E. coli. Upon exposure of NsrR to NO, the cluster is nitrosylated, which results in the loss of DNA binding activity as detected by bandshift assays. Removal of the [2Fe-2S] cluster to generate apo-NsrR also resulted in loss of DNA binding activity. This is the first demonstration that NsrR contains an NO-sensitive [2Fe-2S] cluster that is required for DNA binding activity.

Effect of thermal cycling on the microstructure of a directionally solidified Fe, Cr, Al-TaC eutectic alloy

Science.gov (United States)

Harf, F. H.; Tewari, S. N.

1977-01-01

Cylindrical bars (1.2 cm diameter) of Fe-13.6Cr-3.7Al-9TaC (wt %) eutectic alloy were directionally solidified in a modified Bridgman type furnace at 1 cm/h. The alloy microstructure consisted of aligned TaC fibers imbedded in a bcc Fe-Cr-Al matrix. Specimens of the alloy were thermally cycled from 1100 to 425 C in a burner rig. The effects of 1800 thermal cycles on the microstructure was examined by scanning electron microscopy, revealing a zig-zag shape of TaC fibers aligned parallel to the growth direction. The mechanism of carbide solution and reprecipitation on the (111) easy growth planes, suggested previously to account for the development of irregular serrations in Co-Cr-Ni matrix alloys, is believed to be responsible for these zig-zag surfaces.

Experimental and thermodynamic assessments of substitutions in the AlFeSi, FeMnSi, FeSiZr and AlCaFeSi systems (65 wt % Si) - solidification simulation

International Nuclear Information System (INIS)

Gueneau, C.; Ansara, I.

1994-01-01

The substitutions of Al Si, Fe Mn and Fe Zr in some intermetallic compounds of the Al-Fe-Si, Fe-Mn-Si and Fe-Si-Zr systems are modelled in the Si-rich corner using a two sublattice model. The solidification paths of the studied alloys are determined at equilibrium. The ascalculated phase volume fractions of the alloys are compared to the experimental ones. Finally, a solidification simulation using the Gulliver-Scheil's model is performed in order to explain the formation of some precipitates experimentally observed. (authors). 14 figs., 19 refs

Application of damping mechanism model and stacking fault probability in Fe-Mn alloy

International Nuclear Information System (INIS)

Huang, S.K.; Wen, Y.H.; Li, N.; Teng, J.; Ding, S.; Xu, Y.G.

2008-01-01

In this paper, the damping mechanism model of Fe-Mn alloy was analyzed using dislocation theory. Moreover, as an important parameter in Fe-Mn based alloy, the effect of stacking fault probability on the damping capacity of Fe-19.35Mn alloy after deep-cooling or tensile deformation was also studied. The damping capacity was measured using reversal torsion pendulum. The stacking fault probability of γ-austenite and ε-martensite was determined by means of X-ray diffraction (XRD) profile analysis. The microstructure was observed using scanning electronic microscope (SEM). The results indicated that with the strain amplitude increasing above a critical value, the damping capacity of Fe-19.35Mn alloy increased rapidly which could be explained using the breakaway model of Shockley partial dislocations. Deep-cooling and suitable tensile deformation could improve the damping capacity owning to the increasing of stacking fault probability of Fe-19.35Mn alloy

Viscosity Measurements of "FeO"-SiO2 Slag in Equilibrium with Metallic Fe

Science.gov (United States)

Chen, Mao; Raghunath, Sreekanth; Zhao, Baojun

2013-06-01

The current study delivered the measurements of viscosities in the system "FeO"-SiO2 in equilibrium with metallic Fe in the composition range between 15 and 40 wt pct SiO2. The experiments were carried out in the temperature range of 1473 K to 1773 K (1200 °C to 1500 °C) using a rotational spindle technique. An analysis of the quenched sample by electron probe X-ray microanalysis (EPMA) after the viscosity measurement enables the composition and microstructure of the slag to be directly linked with the viscosity. The current results are compared with available literature data. The significant discrepancies of the viscosity measurements in this system have been clarified. The possible reasons affecting the accuracy of the viscosity measurement have been discussed. The activation energies derived from the experimental data have a sharp increase at about 33 wt pct SiO2, which corresponds to the composition of fayalite (Fe2SiO4). The modified quasi-chemical model was constructed in the system "FeO"-SiO2 to describe the current viscosity data.

Ultrasoft and High Magnetic Moment CoFe Films Directly Electrodeposited from a B-Reducer Contained Solution

Directory of Open Access Journals (Sweden)

Baoyu Zong

2008-01-01

Full Text Available A methodology to fabricate ultrasoft CoFe nano-/microfilms directly via electrodeposition from a semineutral iron sulfate solution is demonstrated. Using boron-reducer as the additive, the CoFe films become very soft with high magnetic moment. Typically, the film coercivity in the easy and hard axes is 6.5 and 2.5 Oersted, respectively, with a saturation polarization up to an average of 2.45 Tesla. Despite the softness, these shining and smooth films still display a high-anisotropic field of ~45 Oersted with permeability up to 104. This kind of films can potentially be used in current and future magnetic recording systems as well as microelectronic and biotechnological devices.

Viscosity Measurements of SiO2-"FeO"-MgO System in Equilibrium with Metallic Fe

Science.gov (United States)

Chen, Mao; Raghunath, Sreekanth; Zhao, Baojun

2014-01-01

The present study delivers the measurements of viscosities in the SiO2-"FeO"-MgO system in equilibrium with metallic Fe. The rotational spindle technique was used for the measurements at the temperature range of 1523 K to 1773 K (1250 °C to 1500 °C). Molybdenum crucibles and spindles were employed in all measurements. The viscosity measurements were carried out at 31 to 47 mol pct SiO2 and up to 18.8 mol pct MgO. Analysis of the quenched sample by Electron probe X-ray microanalysis after the viscosity measurement enables the composition and microstructure of the slag to be directly linked with the viscosity. The replacement of "FeO" by MgO was found to increase viscosity and activation energy of the SiO2-"FeO"-MgO slags. The modified Quasi-chemical Viscosity Model was further optimized in this system based on the current viscosity measurements.

Fe2O3/Reduced Graphene Oxide/Fe3O4 Composite in Situ Grown on Fe Foil for High-Performance Supercapacitors.

Science.gov (United States)

Zhao, Chongjun; Shao, Xiaoxiao; Zhang, Yuxiao; Qian, Xiuzhen

2016-11-09

A Fe 2 O 3 /reduced graphene oxide (RGO)/Fe 3 O 4 nanocomposite in situ grown on Fe foil was synthesized via a simple one-step hydrothermal growth process, where the iron foil served as support, reductant of graphene oxide, Fe source of Fe 3 O 4 , and also the current collector of the electrode. When it directly acted as the electrode of a supercapacitor, as-synthesized Fe 2 O 3 /RGO/Fe 3 O 4 @Fe exhibited excellent electrochemical performance with a high capability of 337.5 mF/cm 2 at 20 mA/cm 2 and a superior cyclability with 2.3% capacity loss from the 600th to the 2000th cycle.

EIT image reconstruction based on a hybrid FE-EFG forward method and the complete-electrode model.

Science.gov (United States)

Hadinia, M; Jafari, R; Soleimani, M

2016-06-01

This paper presents the application of the hybrid finite element-element free Galerkin (FE-EFG) method for the forward and inverse problems of electrical impedance tomography (EIT). The proposed method is based on the complete electrode model. Finite element (FE) and element-free Galerkin (EFG) methods are accurate numerical techniques. However, the FE technique has meshing task problems and the EFG method is computationally expensive. In this paper, the hybrid FE-EFG method is applied to take both advantages of FE and EFG methods, the complete electrode model of the forward problem is solved, and an iterative regularized Gauss-Newton method is adopted to solve the inverse problem. The proposed method is applied to compute Jacobian in the inverse problem. Utilizing 2D circular homogenous models, the numerical results are validated with analytical and experimental results and the performance of the hybrid FE-EFG method compared with the FE method is illustrated. Results of image reconstruction are presented for a human chest experimental phantom.

Mass and charge distributions in Fe-induced reactions

International Nuclear Information System (INIS)

Madani, H.; Mignerey, A.C.; Marchetti, A.A.; Weston-Dawkes, A.P.; Kehoe, W.L.; Obenshain, F.

1995-01-01

The charge and mass of the projectile-like fragments produced in the 12-MeV/nucleon 56 Fe + 165 Ho reaction were measured at a laboratory scattering angle of 16 degrees. The mass and charge distributions of the projectile-like fragments were generated as a function of total kinetic energy loss (TKEL), and characterized by their neutron and proton centroids and variances, and correlation factors. A weak drift of the system towards mass asymmetry, opposite to the direction which minimizes the potential energy of the composite system, was observed. The increase in the variances with energy loss is consistent with a nucleon exchange mechanism as a means for energy dissipation. Predictions of two nucleon exchange models, Randrup's and, Tassan-Got's models, are compared to the experimental results of the 672-MeV 56 Fe + 165 Ho reaction and to other Fe-induced reactions. The proton and neutron centroids were found to be generally better reproduced by Tassan-Got's model than by Randrup's model. The variances and correlation factor are well reproduced for asymmetric systems by both models

Sol–gel derived silica/chitosan/Fe3O4 nanocomposite for direct electrochemistry and hydrogen peroxide biosensing

International Nuclear Information System (INIS)

Satvekar, R K; Rohiwal, S S; Tiwari, A P; Raut, A V; Tiwale, B M; Pawar, S H

2015-01-01

A novel strategy to fabricate hydrogen peroxide third generation biosensor has been developed from sol–gel of silica/chitosan (SC) organic–inorganic hybrid material assimilated with iron oxide magnetic nanoparticles (Fe 3 O 4 ). The large surface area of Fe 3 O 4 and porous morphology of the SC composite facilitates a high loading of horseradish peroxidase (HRP). Moreover, the entrapped enzyme preserves its conformation and biofunctionality. The fabrication of hydrogen peroxide biosensor has been carried out by drop casting of the SC/F/HRP nanocomposite on glassy carbon electrode (GCE) for study of direct electrochemistry. The x-ray diffraction (XRD) pattern and transmission electron microscopy (TEM) confirms the phase purity and particle size of as-synthesized Fe 3 O 4 nanoparticles, respectively. The nanocomposite was characterized by UV–vis spectroscopy, fluorescence spectroscopy and Fourier transform infrared (FTIR) for the characteristic structure and conformation of enzyme. The surface topographies of the nanocomposite thin films were investigated by scanning electron microscopy (SEM). Dynamic light scattering (DLS) was used to determine the particle size distribution. The electrostatic interactions of the SC composite with Fe 3 O 4 nanoparticles were studied by the zeta potential measurement. Electrochemical impedance spectroscopy (EIS) of the SC/F/HRP/GCE electrode displays Fe 3 O 4 nanoparticles as an excellent candidate for electron transfer. The SC/F/HRP/GCE exhibited a pair of well-defined quasi reversible cyclic voltammetry peaks due to the redox couple of HRP-heme Fe (III)/Fe (II) in pH 7.0 potassium phosphate buffer. The biosensor was employed to detect H 2 O 2 with linear range of 5 μM to 40 μM and detection limit of 5 μM. The sensor displays excellent selectivity, sensitivity, good reproducibility and long term stability. (paper)

Thermomagnetic writing in Tb-Fe: Modeling and comparison with experiment

International Nuclear Information System (INIS)

Suits, J.C.; Rugar, D.; Lin, C.J.

1988-01-01

Computer model calculations and experimental comparison are presented for thermomagnetic writing in TbFe media. Two models are discussed which are appropriate for two observed types of writing behavior. A ''bubble'' type writing model is found to give good experimental agreement when wall motion processes dominate and the laser-written marks exhibit single-domain behavior. This model accurately accounts for the writing behavior of Tb/sub 0.23/Fe/sub 0.77/. The gradient of the domain-wall energy is found to be an important factor in the writing process and can cause nucleation to be delayed until some cooling has occurred. This results in written domain sizes which are a strong function of the applied bias field. For compositions which exhibit multiple domain writing behavior, a ''nucleation field'' model is found to be appropriate. This model predicts the observed weak dependence of mark size on applied bias field. In addition, the nucleation field model is used to calculate the bias fields which correspond to the onset of writing (onset field) and single-domain mark formation (saturation field)

Modeling 13.3nm Fe XXIII Flare Emissions Using the GOES-R EXIS Instrument

Science.gov (United States)

Rook, H.; Thiemann, E.

2017-12-01

The solar EUV spectrum is dominated by atomic transitions in ionized atoms in the solar atmosphere. As solar flares evolve, plasma temperatures and densities change, influencing abundances of various ions, changing intensities of different EUV wavelengths observed from the sun. Quantifying solar flare spectral irradiance is important for constraining models of Earth's atmosphere, improving communications quality, and controlling satellite navigation. However, high time cadence measurements of flare irradiance across the entire EUV spectrum were not available prior to the launch of SDO. The EVE MEGS-A instrument aboard SDO collected 0.1nm EUV spectrum data from 2010 until 2014, when the instrument failed. No current or future instrument is capable of similar high resolution and time cadence EUV observation. This necessitates a full EUV spectrum model to study EUV phenomena at Earth. It has been recently demonstrated that one hot flare EUV line, such as the 13.3nm Fe XXIII line, can be used to model cooler flare EUV line emissions, filling the role of MEGS-A. Since unblended measurements of Fe XXIII are typically unavailable, a proxy for the Fe XXIII line must be found. In this study, we construct two models of this line, first using the GOES 0.1-0.8nm soft x-ray (SXR) channel as the Fe XXIII proxy, and second using a physics-based model dependent on GOES emission measure and temperature data. We determine that the more sophisticated physics-based model shows better agreement with Fe XXIII measurements, although the simple proxy model also performs well. We also conclude that the high correlation between Fe XXIII emissions and the GOES 0.1-0.8nm band is because both emissions tend to peak near the GOES emission measure peak despite large differences in their contribution functions.

Bioavailability of organically bound Fe to model phytoplankton of the Southern Ocean

Directory of Open Access Journals (Sweden)

C. S. Hassler

2009-10-01

Full Text Available Iron (Fe is known to be mostly bound to organic ligands and to limit primary productivity in the Southern Ocean. It is thus important to investigate the bioavailability of organically bound Fe. In this study, we used four phytoplankton species of the Southern Ocean (Phaeocystis sp., Chaetoceros sp., Fragilariopsis kerguelensis and Thalassiosira antarctica Comber to measure the influence of various organic ligands on Fe solubility and bioavailability. Short-term uptake Fe:C ratios were inversely related to the surface area to volume ratios of the phytoplankton. The ratio of extracellular to intracellular Fe is used to discuss the relative importance of diffusive supply and uptake to control Fe bioavailability. The effect of excess organic ligands on Fe bioavailability cannot be solely explained by their effect on Fe solubility. For most strains studied, the bioavailability of Fe can be enhanced relative to inorganic Fe in the presence of porphyrin, catecholate siderophore and saccharides whereas it was decreased in presence of hydroxamate siderophore and organic amine. For Thalassiosira, iron bioavailability was not affected by the presence of porphyrin, catecholate siderophore and saccharides. The enhancement of Fe bioavailability in presence of saccharides is presented as the result from both the formation of bioavailable (or chemically labile organic form of Fe and the stabilisation of Fe within the dissolved phase. Given the ubiquitous presence of saccharides in the ocean, these compounds might represent an important factor to control the basal level of soluble and bioavailable Fe. Results show that the use of model phytoplankton is promising to improve mechanistic understanding of Fe bioavailability and primary productivity in HNLC regions of the ocean.

New insights into the short pitch corrugation development enigma based on 3D-FE dynamic vehicle-track coupled modelling in frictional rolling contact

NARCIS (Netherlands)

Li, S.; Li, Z.; Nunez Vicencio, Alfredo; Dollevoet, R.P.B.J.

2017-01-01

A three-dimensional (3D) finite element (FE) dynamic frictional rolling contact model is presented for the study of short pitch corrugation that considers direct and instantaneous coupling between the contact mechanics and the structural dynamics in a vehicle-track system. In this study, we examine

Direct separation of arsenic and antimony oxides by high-temperature filtration with porous FeAl intermetallic.

Science.gov (United States)

Zhang, Huibin; Liu, Xinli; Jiang, Yao; Gao, Lin; Yu, Linping; Lin, Nan; He, Yuehui; Liu, C T

2017-09-15

A temperature-controlled selective filtration technology for synchronous removal of arsenic and recovery of antimony from the fume produced from reduction smelting process of lead anode slimes was proposed. The chromium (Cr) alloyed FeAl intermetallic with an asymmetric pore structure was developed as the high-temperature filter material after evaluating its corrosive resistance, structural stability and mechanical properties. The results showed that porous FeAl alloyed with 20wt.% Cr had a long term stability in a high-temperature sulfide-bearing environment. The separation of arsenic and antimony trioxides was realized principally based on their disparate saturated vapor pressures at specific temperature ranges and the asymmetric membrane of FeAl filter elements with a mean pore size of 1.8μm. Pilot-scale filtration tests showed that the direct separation of arsenic and antimony can be achieved by a one-step or two-step filtration process. A higher removal percentage of arsenic can reach 92.24% at the expense of 6∼7% loss of antimony in the two-step filtration process at 500∼550°C and 300∼400°C. The FeAl filters had still good permeable and mechanical properties with 1041h of uninterrupted service, which indicates the feasibility of this high-temperature filtration technology. Copyright © 2017. Published by Elsevier B.V.

Direct observation of cation distributions of ideal inverse spinel CoFe2O4 nanofibres and correlated magnetic properties

KAUST Repository

Zeng, Xue

2017-04-25

Low-dimensional spinel ferrites have recently attracted increasing attention because their tunable magnetic properties make them attractive candidates as spin-filtering tunnel barriers in spintronic devices and as magnetic components in artificial multiferroic heterostructures. Although we know that the distribution of cations (Fe3+ and Co2+) in a spinel structure governs its magnetic properties, their distribution in the so-called ideal inverse spinel structure of a ferrite, CoFe2O4, has not yet been imaged with sub-ångstrom resolution. In this work, we fill this gap in evidence by reporting a direct observation of the distribution of cations in an ideal inverse spinel structure of CoFe2O4 nanofibres using aberration-corrected transmission electron microscopy (TEM). The ordering of Co2+ and Fe3+ at the octahedral sites imaged along either [001], [011] or [-112] orientation was identified as 1 : 1, in accordance with the ideal inverse spinel structure. The saturation magnetisation calculated based on the crystal structure as determined from the TEM image is in good agreement with that measured experimentally on the spinel CoFe2O4 nanofibres, further confirming results from TEM.

A finite volume alternate direction implicit approach to modeling selective laser melting

DEFF Research Database (Denmark)

Hattel, Jesper Henri; Mohanty, Sankhya

2013-01-01

Over the last decade, several studies have attempted to develop thermal models for analyzing the selective laser melting process with a vision to predict thermal stresses, microstructures and resulting mechanical properties of manufactured products. While a holistic model addressing all involved...... to accurately simulate the process, are constrained by either the size or scale of the model domain. A second challenging aspect involves the inclusion of non-linear material behavior into the 3D implicit FE models. An alternating direction implicit (ADI) method based on a finite volume (FV) formulation...... is proposed for modeling single-layer and few-layers selective laser melting processes. The ADI technique is implemented and applied for two cases involving constant material properties and non-linear material behavior. The ADI FV method consume less time while having comparable accuracy with respect to 3D...

How Formaldehyde Inhibits Hydrogen Evolution by [FeFe]-Hydrogenases: Determination by ¹³C ENDOR of Direct Fe-C Coordination and Order of Electron and Proton Transfers.

Science.gov (United States)

Bachmeier, Andreas; Esselborn, Julian; Hexter, Suzannah V; Krämer, Tobias; Klein, Kathrin; Happe, Thomas; McGrady, John E; Myers, William K; Armstrong, Fraser A

2015-04-29

Formaldehyde (HCHO), a strong electrophile and a rapid and reversible inhibitor of hydrogen production by [FeFe]-hydrogenases, is used to identify the point in the catalytic cycle at which a highly reactive metal-hydrido species is formed. Investigations of the reaction of Chlamydomonas reinhardtii [FeFe]-hydrogenase with formaldehyde using pulsed-EPR techniques including electron-nuclear double resonance spectroscopy establish that formaldehyde binds close to the active site. Density functional theory calculations support an inhibited super-reduced state having a short Fe-(13)C bond in the 2Fe subsite. The adduct forms when HCHO is available to compete with H(+) transfer to a vacant, nucleophilic Fe site: had H(+) transfer already occurred, the reaction of HCHO with the Fe-hydrido species would lead to methanol, release of which is not detected. Instead, Fe-bound formaldehyde is a metal-hydrido mimic, a locked, inhibited form analogous to that in which two electrons and only one proton have transferred to the H-cluster. The results provide strong support for a mechanism in which the fastest pathway for H2 evolution involves two consecutive proton transfer steps to the H-cluster following transfer of a second electron to the active site.

Magnetization reversal in textured NdFeB-Fe composites observed by domain imaging

Energy Technology Data Exchange (ETDEWEB)

Thielsch, Juliane, E-mail: j.thielsch@ifw-dresden.d [IFW Dresden, Institute for Metallic Materials, P.O. Box 27 01 16, D-01171 Dresden (Germany); Hinz, Dietrich; Schultz, Ludwig; Gutfleisch, Oliver [IFW Dresden, Institute for Metallic Materials, P.O. Box 27 01 16, D-01171 Dresden (Germany)

2010-10-15

Textured composite samples consisting of Nd{sub 13.6}Fe{sub 73.6}Ga{sub 0.6}Co{sub 6.6}B{sub 5.6} (MQU-F{sup TM}) and micron-sized Fe particles with weight ratios from 100:0 to 70:30 have been prepared by hot deformation. Microstructure studies revealed a layered structure of both phases with the layer normal parallel to the pressing direction. Magnetic measurements showed single-phase hysteresis curves for all samples when measured along the pressing direction, which is also the easy axis of magnetization. Coercivity decreased drastically from 1.32 T for pure NdFeB samples to 0.154 T for a sample with 30 wt% Fe. Magneto-optical Kerr microscopy with a digitally enhanced imaging technique has been used to examine the evolution of magnetic domains in the hard and soft phase during demagnetizing a sample consisting of 70 wt% NdFeB and 30 wt% Fe. It is shown that demagnetization takes place via domain rearrangements within the soft phase, which lead to and support the nucleation of reversed interaction domains at phase boundaries. Also nucleation of interaction domains within the hard magnetic phase could be revealed.

Magnetization reversal in textured NdFeB-Fe composites observed by domain imaging

International Nuclear Information System (INIS)

Thielsch, Juliane; Hinz, Dietrich; Schultz, Ludwig; Gutfleisch, Oliver

2010-01-01

Textured composite samples consisting of Nd 13.6 Fe 73.6 Ga 0.6 Co 6.6 B 5.6 (MQU-F TM ) and micron-sized Fe particles with weight ratios from 100:0 to 70:30 have been prepared by hot deformation. Microstructure studies revealed a layered structure of both phases with the layer normal parallel to the pressing direction. Magnetic measurements showed single-phase hysteresis curves for all samples when measured along the pressing direction, which is also the easy axis of magnetization. Coercivity decreased drastically from 1.32 T for pure NdFeB samples to 0.154 T for a sample with 30 wt% Fe. Magneto-optical Kerr microscopy with a digitally enhanced imaging technique has been used to examine the evolution of magnetic domains in the hard and soft phase during demagnetizing a sample consisting of 70 wt% NdFeB and 30 wt% Fe. It is shown that demagnetization takes place via domain rearrangements within the soft phase, which lead to and support the nucleation of reversed interaction domains at phase boundaries. Also nucleation of interaction domains within the hard magnetic phase could be revealed.

Repositioning the knee joint in human body FE models using a graphics-based technique.

Science.gov (United States)

Jani, Dhaval; Chawla, Anoop; Mukherjee, Sudipto; Goyal, Rahul; Vusirikala, Nataraju; Jayaraman, Suresh

2012-01-01

Human body finite element models (FE-HBMs) are available in standard occupant or pedestrian postures. There is a need to have FE-HBMs in the same posture as a crash victim or to be configured in varying postures. Developing FE models for all possible positions is not practically viable. The current work aims at obtaining a posture-specific human lower extremity model by reconfiguring an existing one. A graphics-based technique was developed to reposition the lower extremity of an FE-HBM by specifying the flexion-extension angle. Elements of the model were segregated into rigid (bones) and deformable components (soft tissues). The bones were rotated about the flexion-extension axis followed by rotation about the longitudinal axis to capture the twisting of the tibia. The desired knee joint movement was thus achieved. Geometric heuristics were then used to reposition the skin. A mapping defined over the space between bones and the skin was used to regenerate the soft tissues. Mesh smoothing was then done to augment mesh quality. The developed method permits control over the kinematics of the joint and maintains the initial mesh quality of the model. For some critical areas (in the joint vicinity) where element distortion is large, mesh smoothing is done to improve mesh quality. A method to reposition the knee joint of a human body FE model was developed. Repositions of a model from 9 degrees of flexion to 90 degrees of flexion in just a few seconds without subjective interventions was demonstrated. Because the mesh quality of the repositioned model was maintained to a predefined level (typically to the level of a well-made model in the initial configuration), the model was suitable for subsequent simulations.

The formation of magnetic silicide Fe3Si clusters during ion implantation

Science.gov (United States)

Balakirev, N.; Zhikharev, V.; Gumarov, G.

2014-05-01

A simple two-dimensional model of the formation of magnetic silicide Fe3Si clusters during high-dose Fe ion implantation into silicon has been proposed and the cluster growth process has been computer simulated. The model takes into account the interaction between the cluster magnetization and magnetic moments of Fe atoms random walking in the implanted layer. If the clusters are formed in the presence of the external magnetic field parallel to the implanted layer, the model predicts the elongation of the growing cluster in the field direction. It has been proposed that the cluster elongation results in the uniaxial magnetic anisotropy in the plane of the implanted layer, which is observed in iron silicide films ion-beam synthesized in the external magnetic field.

The formation of magnetic silicide Fe3Si clusters during ion implantation

International Nuclear Information System (INIS)

Balakirev, N.; Zhikharev, V.; Gumarov, G.

2014-01-01

A simple two-dimensional model of the formation of magnetic silicide Fe 3 Si clusters during high-dose Fe ion implantation into silicon has been proposed and the cluster growth process has been computer simulated. The model takes into account the interaction between the cluster magnetization and magnetic moments of Fe atoms random walking in the implanted layer. If the clusters are formed in the presence of the external magnetic field parallel to the implanted layer, the model predicts the elongation of the growing cluster in the field direction. It has been proposed that the cluster elongation results in the uniaxial magnetic anisotropy in the plane of the implanted layer, which is observed in iron silicide films ion-beam synthesized in the external magnetic field

Rapid degradation of azo dye Direct Black BN by magnetic MgFe{sub 2}O{sub 4}-SiC under microwave radiation

Energy Technology Data Exchange (ETDEWEB)

Gao, Jia; Yang, Shaogui, E-mail: yangsg@nju.edu.cn; Li, Na; Meng, Lingjun; Wang, Fei; He, Huan; Sun, Cheng

2016-08-30

Highlights: • MgFe{sub 2}O{sub 4}-SiC was first successfully synthesized. • MgFe{sub 2}O{sub 4}-SiC attained the maximum absorbing value of 13.32 dB at 2.57 GHz, which reached extremely high RL value at low frequency range. • Fast decolorization and high TOC removal of azo dye Direct Black BN with complicated structure could occur with MgFe{sub 2}O{sub 4}-SiC under MW radiation. • MgFe{sub 2}O{sub 4}-SiC had better MW absorbing property and higher MW catalytic activity than MnFe{sub 2}O{sub 4}-SiC under the same condition. • MgFe{sub 2}O{sub 4}-SiC was of practical use in the wastewater treatment. - Abstract: A novel microwave (MW) catalyst, MgFe{sub 2}O{sub 4} loaded on SiC (MgFe{sub 2}O{sub 4}-SiC), was successfully synthesized by sol-gel method, and pure MgFe{sub 2}O{sub 4} was used as reference. The MgFe{sub 2}O{sub 4} and MgFe{sub 2}O{sub 4}-SiC catalysts were characterized by X-ray diffraction (XRD), Scanning electron microscopy (SEM), Transmission electron microscopy (TEM), N{sub 2} adsorption analyzer (BET specific surface area), X-ray photoelectron spectroscopy (XPS). The electromagnetic parameters of the prepared catalysts were measured by vector network analyzer. The reflection loss (RL) based on the electromagnetic parameters calculated in Matlab showed MgFe{sub 2}O{sub 4}-SiC attained the maximum absorbing value of 13.32 dB at 2.57 GHz, which reached extremely high RL value at low frequency range, revealing the excellent MW absorption property of MgFe{sub 2}O{sub 4}-SiC. MW-induced degradation of Direct Black BN (DB BN) over as-synthesized MgFe{sub 2}O{sub 4}-SiC indicated that degradation efficiency of DB BN (20 mg L{sup −1}) in 5 min reached 96.5%, the corresponding TOC removal was 65%, and the toxicity of DB BN after degradation by MgFe{sub 2}O{sub 4}-SiC obviously decreased. The good stability and applicability of MgFe{sub 2}O{sub 4}-SiC on the degradation process were also discovered. Moreover, the ionic chromatogram during degradation

A physics-based crystallographic modeling framework for describing the thermal creep behavior of Fe-Cr alloys

Energy Technology Data Exchange (ETDEWEB)

Wen, Wei [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Capolungo, Laurent [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Patra, Anirban [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Tome, Carlos [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2017-02-02

This Report addresses the Milestone M2MS-16LA0501032 of NEAMS Program (“Develop hardening model for FeCrAl cladding), with a deadline of 09/30/2016. Here we report a constitutive law for thermal creep of FeCrAl. This Report adds to and complements the one for Milestone M3MS-16LA0501034 (“Interface hardening models with MOOSE-BISON”), where we presented a hardening law for irradiated FeCrAl. The last component of our polycrystal-based constitutive behavior, namely, an irradiation creep model for FeCrAl, will be developed as part of the FY17 Milestones, and the three regimes will be coupled and interfaced with MOOSE-BISON.

Kinetics of FeII-polyaminocarboxylate oxidation by molecular oxygen

Science.gov (United States)

Wilson, Jessica M.; Farley, Kevin J.; Carbonaro, Richard F.

2018-03-01

Complexation of iron by naturally-occurring and synthetic organic ligands has a large effect on iron oxidation and reduction rates which in turn affect the aqueous geochemistry of many other chemical constituents. In this study, the kinetics of FeII oxidation in the presence of the polyaminocarboxylate synthetic chelating agents ethylene glycol tetraacetic acid (EGTA) and trimethylenediamine-N,N,N‧,N‧-tetraacetic acid (TMDTA) was investigated over the pH range 5.50-8.53. Batch oxidation experiments in the presence of molecular oxygen were conducted using a 2:1 M concentration ratio of polyaminocarboxylate (ligand, L) to FeII. The experimental data resembled first order kinetics for the oxidation of FeII-L to FeIII-L and observed rate constants at pH 6.0 were comparable to rate constants for the oxidation of inorganic FeII. Similar to other structurally-similar FeII-polyaminocarboxylate complexes, oxidation rates of FeII-EGTA and FeII-TMDTA decrease with increasing pH, which is the opposite trend for the oxidation of FeII complexed with inorganic ligands. However, the oxidation rates of FeII complexed with EGTA and TMDTA were considerably lower (4-5 orders of magnitude) than FeII complexed to ethylenediaminetetraacetic acid (EDTA). The distinguishing feature of the slower-reacting complexes is that they have a longer backbone between diamine functional groups. An analytical equilibrium model was developed to determine the contributions of the species FeIIL2- and FeII(H)L- to the overall oxidation rate of FeII-L. Application of this model indicated that the protonated FeII(H)L species are more than three orders of magnitude more reactive than FeIIL2-. These rate constants were used in a coupled kinetic equilibrium numerical model where the ligand to iron ratio (TOTL:TOTFe) and pH were varied to evaluate the effect on the FeII oxidation rate. Overall, increasing TOTL:TOTFe for EGTA and TMDTA enhances FeII oxidation rates at lower pH and inhibits FeII oxidation

Model's sparse representation based on reduced mixed GMsFE basis methods

Energy Technology Data Exchange (ETDEWEB)

Jiang, Lijian, E-mail: ljjiang@hnu.edu.cn [Institute of Mathematics, Hunan University, Changsha 410082 (China); Li, Qiuqi, E-mail: qiuqili@hnu.edu.cn [College of Mathematics and Econometrics, Hunan University, Changsha 410082 (China)

2017-06-01

In this paper, we propose a model's sparse representation based on reduced mixed generalized multiscale finite element (GMsFE) basis methods for elliptic PDEs with random inputs. A typical application for the elliptic PDEs is the flow in heterogeneous random porous media. Mixed generalized multiscale finite element method (GMsFEM) is one of the accurate and efficient approaches to solve the flow problem in a coarse grid and obtain the velocity with local mass conservation. When the inputs of the PDEs are parameterized by the random variables, the GMsFE basis functions usually depend on the random parameters. This leads to a large number degree of freedoms for the mixed GMsFEM and substantially impacts on the computation efficiency. In order to overcome the difficulty, we develop reduced mixed GMsFE basis methods such that the multiscale basis functions are independent of the random parameters and span a low-dimensional space. To this end, a greedy algorithm is used to find a set of optimal samples from a training set scattered in the parameter space. Reduced mixed GMsFE basis functions are constructed based on the optimal samples using two optimal sampling strategies: basis-oriented cross-validation and proper orthogonal decomposition. Although the dimension of the space spanned by the reduced mixed GMsFE basis functions is much smaller than the dimension of the original full order model, the online computation still depends on the number of coarse degree of freedoms. To significantly improve the online computation, we integrate the reduced mixed GMsFE basis methods with sparse tensor approximation and obtain a sparse representation for the model's outputs. The sparse representation is very efficient for evaluating the model's outputs for many instances of parameters. To illustrate the efficacy of the proposed methods, we present a few numerical examples for elliptic PDEs with multiscale and random inputs. In particular, a two-phase flow model in

Effects of Fe nanoparticles on bacterial growth and biosurfactant production

Science.gov (United States)

Liu, Jia; Vipulanandan, Cumaraswamy; Cooper, Tim F.; Vipulanandan, Geethanjali

2013-01-01

Environmental conditions can have a major impact on bacterial growth and production of secondary products. In this study, the effect of different concentrations of Fe nanoparticles on the growth of Serratia sp. and on its production of a specific biosurfactant was investigated. The Fe nanoparticles were produced using the foam method, and the needle-shaped nanoparticles were about 30 nm in diameter. It was found that Fe nanoparticles can have either a positive or a negative impact on the bacterial growth and biosurfactant production, depending on their concentration. At 1 mg/L of Fe nanoparticle concentration the bacterial growth increased by 57 % and biosurfactant production increased by 63 %. When the Fe nanoparticle concentration was increased to 1 g/L, the bacterial growth decreased by 77 % and biosurfactant activity was undetectable. The biosurfactant itself was not directly affected by Fe nanoparticles over the range of concentrations studied, indicating that the observed changes in biosurfactant activity resulted indirectly from the effect of nanoparticles on the bacteria. These negative effects with nanoparticle exposures were temporary, demonstrated by the restoration of biosurfactant activity when the bacteria initially exposed to Fe nanoparticles were allowed to regrow in the absence of nanoparticles. Finally, the kinetics of bacterial growth and biosurfactant production were modeled. The model's predictions agreed with the experimental results.

Isolated Fe sites in Metal Organic Framework catalyze the direct conversion of methane to methanol

KAUST Repository

Osadchii, Dmitrii; Olivos Suarez, Alma Itzel; Szé csé nyi, Á gnes; Li, Guanna; Nasalevich, Maxim A.; Dugulan, A Iulian; Serra-Crespo, Pablo; Hensen, Emiel J. M.; Veber, Sergey L.; Fedin, Matvey V.; Sankar, Gopinathan; Pidko, Evgeny A; Gascon, Jorge

2018-01-01

Hybrid materials bearing organic and inorganic motives have been extensively discussed as playgrounds for the implementation of atomically resolved inorganic sites within a confined environment, with an exciting similarity to enzymes. Here, we present the successful design of a site-isolated mixed-metal Metal Organic Framework that mimics the reactivity of soluble methane monooxygenase enzyme reactivity and demonstrates the potential of this strategy to overcome current challenges in selective methane oxidation. We describe the synthesis and characterisation of an Fe-containing MOF that comprises the desired antiferromagnetically cou-pled high spin species in a coordination environment closely resembling that of the enzyme. An electrochemi-cal synthesis method is used to build the microporous MOF matrix while integrating, with an exquisite con-trol, the atomically dispersed Fe active sites in the crystalline scaffold. The model mimics the catalytic C-H activation behaviour of the enzyme to produce methanol, and shows that the key to this reactivity is the for-mation of isolated oxo-bridged Fe units.

Isolated Fe sites in Metal Organic Framework catalyze the direct conversion of methane to methanol

KAUST Repository

Osadchii, Dmitrii

2018-05-10

Hybrid materials bearing organic and inorganic motives have been extensively discussed as playgrounds for the implementation of atomically resolved inorganic sites within a confined environment, with an exciting similarity to enzymes. Here, we present the successful design of a site-isolated mixed-metal Metal Organic Framework that mimics the reactivity of soluble methane monooxygenase enzyme reactivity and demonstrates the potential of this strategy to overcome current challenges in selective methane oxidation. We describe the synthesis and characterisation of an Fe-containing MOF that comprises the desired antiferromagnetically cou-pled high spin species in a coordination environment closely resembling that of the enzyme. An electrochemi-cal synthesis method is used to build the microporous MOF matrix while integrating, with an exquisite con-trol, the atomically dispersed Fe active sites in the crystalline scaffold. The model mimics the catalytic C-H activation behaviour of the enzyme to produce methanol, and shows that the key to this reactivity is the for-mation of isolated oxo-bridged Fe units.

Strengthening mechanisms of Fe nanoparticles for single crystal Cu–Fe alloy

International Nuclear Information System (INIS)

Shi, Guodong; Chen, Xiaohua; Jiang, Han; Wang, Zidong; Tang, Hao; Fan, Yongquan

2015-01-01

A single crystal Cu–Fe alloy with finely dispersed precipitate Fe nanoparticles was fabricated in this study. The interface relationship of iron nanoparticle and copper matrix was analyzed with a high-resolution transmission electron microscope (HRTEM), and the effect of Fe nanoparticles on mechanical properties of single crystal Cu–Fe alloy was discussed. Results show that, the finely dispersed Fe nanoparticles can be obtained under the directional solidification condition, with the size of 5–50 nm and the coherent interface between the iron nanoparticle and the copper matrix. Single crystal Cu–Fe alloy possesses improved tensile strength of 194.64 MPa, and total elongation of 44.72%, respectively, at room temperature, in contrast to pure Cu sample. Nanoparticles which have coherent interface with matrix can improve the dislocation motion state. Some dislocations can slip through the nanoparticle along the coherent interface and some dislocations can enter into the nanoparticles. Thus to improve the tensile strength of single crystal Cu–Fe alloy without sacrificing the ductility simultaneously. Based on the above analyses, strengthening mechanisms of Fe nanoparticles for single crystal Cu–Fe alloy was described

Spin-waves in antiferromagnetic single crystal LiFePO$_4$

OpenAIRE

Li, Jiying; Garlea, Vasile O.; Zarestky, Jerel L.; Vaknin, David

2005-01-01

Spin-wave dispersions in the antiferromagnetic state of single crystal LiFePO$_4$ were determined by inelastic neutron scattering measurements. The dispersion curves measured from the (010) reflection along both {\\it a}$^\\ast$ and {\\it b}$^\\ast$ reciprocal-space directions reflect the anisotropic coupling of the layered Fe$^{2+}$ (S = 2) spin-system. The spin-wave dispersion curves were theoretically modeled using linear spin-wave theory by including in the spin-Hamiltonian in-plane nearest- ...

Spectroscopic properties of Fe2+ ions at tetragonal sites-Crystal field effects and microscopic modeling of spin Hamiltonian parameters for Fe2+ (S=2) ions in K2FeF4 and K2ZnF4

International Nuclear Information System (INIS)

Rudowicz, C.; Piwowarska, D.

2011-01-01

Magnetic and spectroscopic properties of the planar antiferromagnet K 2 FeF 4 are determined by the Fe 2+ ions at tetragonal sites. The two-dimensional easy-plane anisotropy exhibited by K 2 FeF 4 is due to the zero field splitting (ZFS) terms arising from the orbital singlet ground state of Fe 2+ ions with the spin S=2. To provide insight into the single-ion magnetic anisotropy of K 2 FeF 4 , the crystal field theory and the microscopic spin Hamiltonian (MSH) approach based on the tensor method is adopted. Survey of available experimental data on the crystal field energy levels and free-ion parameters for Fe 2+ ions in K 2 FeF 4 and related compounds is carried out to provide input for microscopic modeling of the ZFS parameters and the Zeeman electronic ones. The ZFS parameters are expressed in the extended Stevens notation and include contributions up to the fourth-order using as perturbation the spin-orbit and electronic spin-spin couplings within the tetragonal crystal field states of the ground 5 D multiplet. Modeling of the ZFS parameters and the Zeeman electronic ones is carried out. Variation of these parameters is studied taking into account reasonable ranges of the microscopic ones, i.e. the spin-orbit and spin-spin coupling constants, and the energy level splittings, suitable for Fe 2+ ions in K 2 FeF 4 and Fe 2+ :K 2 ZnF 4 . Conversions between the ZFS parameters in the extended Stevens notation and the conventional ones are considered to enable comparison with the data of others. Comparative analysis of the MSH formulas derived earlier and our more complete ones indicates the importance of terms omitted earlier as well as the fourth-order ZFS parameters and the spin-spin coupling related contributions. The results may be useful also for Fe 2+ ions at axial symmetry sites in related systems, i.e. Fe:K 2 MnF 4 , Rb 2 Co 1-x Fe x F 4 , Fe 2+ :Rb 2 CrCl 4 , and Fe 2+ :Rb 2 ZnCl 4 . - Highlights: → Truncated zero field splitting (ZFS) terms for Fe 2+ in K

Optimization of Fe2+ supplement in anaerobic digestion accounting for the Fe-bioavailability.

Science.gov (United States)

Cai, Yafan; Zhao, Xiaoling; Zhao, Yubin; Wang, Hongliang; Yuan, Xufeng; Zhu, Wanbin; Cui, Zongjun; Wang, Xiaofen

2018-02-01

Fe is widely used as an additive in anaerobic digestion, but its bioavailability and the mechanism by which it enhances digestion are unclear. In this study, sequential extraction was used to measure Fe bioavailability, while biochemical parameters, kinetics model and Q-PCR (fluorescence quantitative PCR) were used to explore its mechanism of stimulation. The results showed that sequential extraction is a suitable method to assess the anaerobic system bioavailability of Fe, which is low and fluctuates to a limited extent (1.7 to -3.1wt%), indicating that it would be easy for Fe levels to be insufficient. Methane yield increased when the added Fe 2+ was 10-500mg/L. Appropriate amounts of Fe 2+ accelerated the decomposition of rice straw and facilitated methanogen metabolism, thereby improving reactor performance. The modified Gompertz model better fitted the results than the first-order kinetic model. Feasibility analysis showed that addition of Fe 2+ at ≤50mg/L was suitable. Copyright © 2017. Published by Elsevier Ltd.

State of art in FE-based fuel performance codes

International Nuclear Information System (INIS)

Kim, Hyo Chan; Yang, Yong Sik; Kim, Dae Ho; Bang, Je Geon; Kim, Sun Ki; Koo, Yang Hyun

2013-01-01

Finite element (FE) method that is reliable and proven solution in mechanical field has been introduced into fuel performance codes for multidimensional analysis. The present state of the art in numerical simulation of FE-based fuel performance predominantly involves 2-D axisymmetric model and 3-D volumetric model. The FRAPCON and FRAPTRAN own 1.5-D and 2-D FE model to simulate PCMI and cladding ballooning. In 2-D simulation, the FALCON code, developed by EPRI, is a 2-D (R-Z and R-θ) fully thermal-mechanically coupled steady-state and transient FE-based fuel behavior code. The French codes TOUTATIS and ALCYONE which are 3-D, and typically used to investigate localized behavior. In 2008, the Idaho National Laboratory (INL) has been developing multidimensional (2-D and 3-D) nuclear fuel performance code called BISON. In this paper, the current state of FE-based fuel performance code and their models are presented. Based on investigation into the codes, requirements and direction of development for new FE-based fuel performance code can be discussed. Based on comparison of models in FE-based fuel performance code, status of art in the codes can be discussed. A new FE-based fuel performance code should include typical pellet and cladding models which all codes own. In particular, specified pellet and cladding model such as gaseous swelling and high burnup structure (HBS) model should be developed to improve accuracy of code as well as consider AC condition. To reduce computation cost, the approximated gap and the optimized contact model should be also developed. Nuclear fuel operates in an extreme environment that induces complex multiphysics phenomena, occurring over distances ranging from inter-atomic spacing to meters, and times scales ranging from microseconds to years. This multiphysics behavior is often tightly coupled, a well known example being the thermomechanical behavior. Adding to this complexity, important aspects of fuel behavior are inherently

Redox reactions of [FeFe]-hydrogenase models containing an internal amine and a pendant phosphine.

Science.gov (United States)

Zheng, Dehua; Wang, Mei; Chen, Lin; Wang, Ning; Sun, Licheng

2014-02-03

A diiron dithiolate complex with a pendant phosphine coordinated to one of the iron centers, [(μ-SCH2)2N(CH2C6H4-o-PPh2){Fe2(CO)5}] (1), was prepared and structurally characterized. The pendant phosphine is dissociated together with a CO ligand in the presence of excess PMe3, to afford [(μ-SCH2)2N(CH2C6H4-o-PPh2){Fe(CO)2(PMe3)}2] (2). Redox reactions of 2 and related complexes were studied in detail by in situ IR spectroscopy. A series of new Fe(II)Fe(I) ([3](+) and [6](+)), Fe(II)Fe(II) ([4](2+)), and Fe(I)Fe(I) (5) complexes relevant to Hox, Hox(CO), and Hred states of the [FeFe]-hydrogenase active site were detected. Among these complexes, the molecular structures of the diferrous complex [4](2+) with the internal amine and the pendant phosphine co-coordinated to the same iron center and the triphosphine diiron complex 5 were determined by X-ray crystallography. To make a comparison, the redox reactions of an analogous complex, [(μ-SCH2)2N(CH2C6H5){Fe(CO)2(PMe3)}2] (7), were also investigated by in situ IR spectroscopy in the absence or presence of extrinsic PPh3, which has no influence on the oxidation reaction of 7. The pendant phosphine in the second coordination sphere makes the redox reaction of 2 different from that of its analogue 7.

The formation of magnetic silicide Fe{sub 3}Si clusters during ion implantation

Energy Technology Data Exchange (ETDEWEB)

Balakirev, N. [Kazan National Research Technological University, K.Marx st. 68, Kazan 420015 (Russian Federation); Zhikharev, V., E-mail: valzhik@mail.ru [Kazan National Research Technological University, K.Marx st. 68, Kazan 420015 (Russian Federation); Gumarov, G. [Zavoiskii Physico-Technical Institute of Russian Academy of Sciences, 10/7 Sibirskii trakt st., Kazan 420029 (Russian Federation)

2014-05-01

A simple two-dimensional model of the formation of magnetic silicide Fe{sub 3}Si clusters during high-dose Fe ion implantation into silicon has been proposed and the cluster growth process has been computer simulated. The model takes into account the interaction between the cluster magnetization and magnetic moments of Fe atoms random walking in the implanted layer. If the clusters are formed in the presence of the external magnetic field parallel to the implanted layer, the model predicts the elongation of the growing cluster in the field direction. It has been proposed that the cluster elongation results in the uniaxial magnetic anisotropy in the plane of the implanted layer, which is observed in iron silicide films ion-beam synthesized in the external magnetic field.

Microstructure of directionally solidified Ti-Fe eutectic alloy with low interstitial and high mechanical strength

Science.gov (United States)

Contieri, R. J.; Lopes, E. S. N.; Taquire de La Cruz, M.; Costa, A. M.; Afonso, C. R. M.; Caram, R.

2011-10-01

The performance of Ti alloys can be considerably enhanced by combining Ti and other elements, causing an eutectic transformation and thereby producing composites in situ from the liquid phase. This paper reports on the processing and characterization of a directionally solidified Ti-Fe eutectic alloy. Directional solidification at different growth rates was carried out in a setup that employs a water-cooled copper crucible combined with a voltaic electric arc moving through the sample. The results obtained show that a regular fiber-like eutectic structure was produced and the interphase spacing was found to be a function of the growth rate. Mechanical properties were measured using compression, microindentation and nanoindentation tests to determine the Vickers hardness, compressive strength and elastic modulus. Directionally solidified eutectic samples presented high values of compressive strength in the range of 1844-3000 MPa and ductility between 21.6 and 25.2%.

Test of level density models from reactions of Li6 on Fe58 and Li7 on Fe57

Science.gov (United States)

Oginni, B. M.; Grimes, S. M.; Voinov, A. V.; Adekola, A. S.; Brune, C. R.; Carter, D. E.; Heinen, Z.; Jacobs, D.; Massey, T. N.; O'Donnell, J. E.; Schiller, A.

2009-09-01

The reactions of Li6 on Fe58 and Li7 on Fe57 have been studied at 15 MeV beam energy. These two reactions produce the same compound nucleus, Cu64. The charged particle spectra were measured at backward angles. The data obtained have been compared with Hauser-Feshbach model calculations. The level density parameters of Ni63 and Co60 have been obtained from the particle evaporation spectra. We also find contributions from the break up of the lithium projectiles to the low energy region of the α spectra.

Effects of Fe nanoparticles on bacterial growth and biosurfactant production

Energy Technology Data Exchange (ETDEWEB)

Liu Jia; Vipulanandan, Cumaraswamy, E-mail: cvipulanandan@uh.edu [University of Houston, Department of Civil and Environmental Engineering (United States); Cooper, Tim F. [University of Houston, Department of Biology and Biochemistry (United States); Vipulanandan, Geethanjali [University of Houston, Department of Biomedical Engineering (United States)

2013-01-15

Environmental conditions can have a major impact on bacterial growth and production of secondary products. In this study, the effect of different concentrations of Fe nanoparticles on the growth of Serratia sp. and on its production of a specific biosurfactant was investigated. The Fe nanoparticles were produced using the foam method, and the needle-shaped nanoparticles were about 30 nm in diameter. It was found that Fe nanoparticles can have either a positive or a negative impact on the bacterial growth and biosurfactant production, depending on their concentration. At 1 mg/L of Fe nanoparticle concentration the bacterial growth increased by 57 % and biosurfactant production increased by 63 %. When the Fe nanoparticle concentration was increased to 1 g/L, the bacterial growth decreased by 77 % and biosurfactant activity was undetectable. The biosurfactant itself was not directly affected by Fe nanoparticles over the range of concentrations studied, indicating that the observed changes in biosurfactant activity resulted indirectly from the effect of nanoparticles on the bacteria. These negative effects with nanoparticle exposures were temporary, demonstrated by the restoration of biosurfactant activity when the bacteria initially exposed to Fe nanoparticles were allowed to regrow in the absence of nanoparticles. Finally, the kinetics of bacterial growth and biosurfactant production were modeled. The model's predictions agreed with the experimental results.

A novel platform of hemoglobin on core-shell structurally Fe{sub 3}O{sub 4}-Au nanoparticles and its direct electrochemistry

Energy Technology Data Exchange (ETDEWEB)

Liu Yang; Han Ting; Chen Chao; Bao Ning; Yu Chunmei [Institute of Analytical Chemistry for Life Science, School of Public Health, Nantong University, Nantong 226019 (China); Gu Haiying, E-mail: hygu@ntu.edu.c [Institute of Analytical Chemistry for Life Science, School of Public Health, Nantong University, Nantong 226019 (China)

2011-03-30

Research highlights: {yields} In recent years, immobilization of biomolecule onto nanomaterials, which could be utilized in the investigation of biomolecule reactions and the preparations of the biosensors, has attracted much research attention. A novel platform, which hemoglobin (Hb) was immobilized on core-shell structurally Fe{sub 3}O{sub 4}/Au nanoparticles (simplified as Fe{sub 3}O{sub 4}-Au NPs) modified glassy carbon electrode (GCE), has been developed for fabricating the third biosensors in this paper. {yields} Magnetic NPs stand out because of their added properties. However, naked Fe{sub 3}O{sub 4} NPs are very sensitive to oxidation because of their high chemical reactivity and being prone to aggregate. Those defects limit their further applications. We presented a simple approach to synthesize Au modified Fe{sub 3}O{sub 4} NPs with core-shell structure, which was characterized by transmission electron microscopy, scanning electron microscope, energy dispersive spectra and UV-vis spectroscopy. {yields} The thermodynamics, dynamics and catalysis properties of Hb immobilized on Fe{sub 3}O{sub 4}-Au NPs were discussed by UV-visible spectrum, electrochemical impedance spectroscopy, electrochemical quartz crystal microbalance technique and cyclic voltammetry. The electrocatalytic behaviors of the immobilized Hb on Fe{sub 3}O{sub 4}-Au NPs were applied for the determination of hydrogen peroxide, oxygen and trichloroacetic acid. The possible functions of Fe{sub 3}O{sub 4} core and Au shell as a novel platform for achieving Hb direct electrochemistry were also discussed, respectively. - Abstract: A novel platform, which hemoglobin (Hb) was immobilized on core-shell structurally Fe{sub 3}O{sub 4}/Au nanoparticles (simplified as Fe{sub 3}O{sub 4}-Au NPs) modified glassy carbon electrode (GCE), has been developed for fabricating the third biosensors. Fe{sub 3}O{sub 4}-Au NPs, characterized using transmission electron microscope (TEM), scanning electron microscope

Using SpaceClaimTD Direct for Modeling Components with Complex Geometries for the Thermal Desktop-Based Advanced Stirling Radioisotope Generator Model

Science.gov (United States)

Fabanich, William A., Jr.

2014-01-01

SpaceClaim/TD Direct has been used extensively in the development of the Advanced Stirling Radioisotope Generator (ASRG) thermal model. This paper outlines the workflow for that aspect of the task and includes proposed best practices and lessons learned. The ASRG thermal model was developed to predict component temperatures and power output and to provide insight into the prime contractor's thermal modeling efforts. The insulation blocks, heat collectors, and cold side adapter flanges (CSAFs) were modeled with this approach. The model was constructed using mostly TD finite difference (FD) surfaces/solids. However, some complex geometry could not be reproduced with TD primitives while maintaining the desired degree of geometric fidelity. Using SpaceClaim permitted the import of original CAD files and enabled the defeaturing/repair of those geometries. TD Direct (a SpaceClaim add-on from CRTech) adds features that allowed the "mark-up" of that geometry. These so-called "mark-ups" control how finite element (FE) meshes are to be generated through the "tagging" of features (e.g. edges, solids, surfaces). These tags represent parameters that include: submodels, material properties, material orienters, optical properties, and radiation analysis groups. TD aliases were used for most tags to allow analysis to be performed with a variety of parameter values. "Domain-tags" were also attached to individual and groups of surfaces and solids to allow them to be used later within TD to populate objects like, for example, heaters and contactors. These tools allow the user to make changes to the geometry in SpaceClaim and then easily synchronize the mesh in TD without having to redefine the objects each time as one would if using TDMesher. The use of SpaceClaim/TD Direct helps simplify the process for importing existing geometries and in the creation of high fidelity FE meshes to represent complex parts. It also saves time and effort in the subsequent analysis.

Using SpaceClaim/TD Direct for Modeling Components with Complex Geometries for the Thermal Desktop-Based Advanced Stirling Radioisotope Generator Model

Science.gov (United States)

Fabanich, William

2014-01-01

SpaceClaim/TD Direct has been used extensively in the development of the Advanced Stirling Radioisotope Generator (ASRG) thermal model. This paper outlines the workflow for that aspect of the task and includes proposed best practices and lessons learned. The ASRG thermal model was developed to predict component temperatures and power output and to provide insight into the prime contractors thermal modeling efforts. The insulation blocks, heat collectors, and cold side adapter flanges (CSAFs) were modeled with this approach. The model was constructed using mostly TD finite difference (FD) surfaces solids. However, some complex geometry could not be reproduced with TD primitives while maintaining the desired degree of geometric fidelity. Using SpaceClaim permitted the import of original CAD files and enabled the defeaturing repair of those geometries. TD Direct (a SpaceClaim add-on from CRTech) adds features that allowed the mark-up of that geometry. These so-called mark-ups control how finite element (FE) meshes were generated and allowed the tagging of features (e.g. edges, solids, surfaces). These tags represent parameters that include: submodels, material properties, material orienters, optical properties, and radiation analysis groups. TD aliases were used for most tags to allow analysis to be performed with a variety of parameter values. Domain-tags were also attached to individual and groups of surfaces and solids to allow them to be used later within TD to populate objects like, for example, heaters and contactors. These tools allow the user to make changes to the geometry in SpaceClaim and then easily synchronize the mesh in TD without having to redefine these objects each time as one would if using TD Mesher.The use of SpaceClaim/TD Direct has helped simplify the process for importing existing geometries and in the creation of high fidelity FE meshes to represent complex parts. It has also saved time and effort in the subsequent analysis.

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.

Electrostatic interactions for directed assembly of high performance nanostructured energetic materials of Al/Fe2O3/multi-walled carbon nanotube (MWCNT)

International Nuclear Information System (INIS)

Zhang, Tianfu; Ma, Zhuang; Li, Guoping; Wang, Zhen; Zhao, Benbo; Luo, Yunjun

2016-01-01

Electrostatic self-assembly in organic solvent without intensively oxidative or corrosive environments, was adopted to prepare Al/Fe 2 O 3 /MWCNT nanostructured energetic materials as an energy generating material. The negatively charged MWCNT was used as a glue-like agent to direct the self-assembly of the well dispersed positively charged Al (fuel) and Fe 2 O 3 (oxide) nanoparticles. This spontaneous assembly method without any surfactant chemistry or other chemical and biological moieties decreased the aggregation of the same nanoparticles largely, moreover, the poor interfacial contact between the Al (fuel) and Fe 2 O 3 (oxide) nanoparticles was improved significantly, which was the key characteristic of high performance nanostructured energetic materials. In addition, the assembly process was confirmed as Diffusion-Limited Aggregation. The assembled Al/Fe 2 O 3 /MWCNT nanostructured energetic materials showed excellent performance with heat release of 2400 J/g, peak pressure of 0.42 MPa and pressurization rate of 105.71 MPa/s, superior to that in the control group Al/Fe 2 O 3 nanostructured energetic materials prepared by sonication with heat release of 1326 J/g, peak pressure of 0.19 MPa and pressurization rate of 33.33 MPa/s. Therefore, the approach, which is facile, opens a promising route to the high performance nanostructured energetic materials. - Graphical abstract: The negatively charged MWCNT was used as a glue-like agent to direct the self-assembly of the well dispersed positively charged Al (fuel) and Fe 2 O 3 (oxide) nanoparticles. - Highlights: • A facile spontaneous electrostatic assembly strategy without surfactant was adopted. • The fuels and oxidizers assembled into densely packed nanostructured composites. • The assembled nanostructured energetic materials have excellent performance. • This high performance energetic material can be scaled up for practical application. • This strategy can be applied into other nanostructured

Kinetic Monte Carlo Study of Li Intercalation in LiFePO4.

Science.gov (United States)

Xiao, Penghao; Henkelman, Graeme

2018-01-23

Even as a commercial cathode material, LiFePO 4 remains of tremendous research interest for understanding Li intercalation dynamics. The partially lithiated material spontaneously separates into Li-poor and Li-rich phases at equilibrium. Phase segregation is a surprising property of LiFePO 4 given its high measured rate capability. Previous theoretical studies, aiming to describe Li intercalation in LiFePO 4 , include both atomic-scale density functional theory (DFT) calculations of static Li distributions and entire-particle-scale phase field models, based upon empirical parameters, studying the dynamics of the phase separation. Little effort has been made to bridge the gap between these two scales. In this work, DFT calculations are used to fit a cluster expansion for the basis of kinetic Monte Carlo calculations, which enables long time scale simulations with accurate atomic interactions. This atomistic model shows how the phases evolve in Li x FePO 4 without parameters from experiments. Our simulations reveal that an ordered Li 0.5 FePO4 phase with alternating Li-rich and Li-poor planes along the ac direction forms between the LiFePO 4 and FePO 4 phases, which is consistent with recent X-ray diffraction experiments showing peaks associated with an intermediate-Li phase. The calculations also help to explain a recent puzzling experiment showing that LiFePO 4 particles with high aspect ratios that are narrower along the [100] direction, perpendicular to the [010] Li diffusion channels, actually have better rate capabilities. Our calculations show that lateral surfaces parallel to the Li diffusion channels, as well as other preexisting sites that bind Li weakly, are important for phase nucleation and rapid cycling performance.

Molecular dynamics study on threshold displacement energies in Fe-Cr alloys

Science.gov (United States)

Fu, Jiawei; Ding, Wenyi; Zheng, Mingjie; Mao, Xiaodong

2018-03-01

The threshold displacement energies (Ed) of Fe and Cr atoms in Fe-Cr alloys with Cr contents ranging from 0% to 21% have been obtained with molecular dynamics (MD) method. The values of Ed have been calculated along the three high-symmetry crystallographic directions [0 0 1], [0 1 1] and [1 1 1], a slightly 2° tilt from these directions, and a high-index crystallographic directions [1 3 5]. The results showed that [0 1 1] crystallographic direction had the highest Ed among the three high-symmetry directions in each Cr content alloy. Fe-9Cr had higher weighted average Ed than the other Cr content alloys for both Fe and Cr PKA due to its statistically high Ed along the [0 1 1] crystallographic direction up to 44.3 eV. And the statistical analysis on the primary damage configuration demonstrated that 〈1 1 0〉Fe-Fe dumbbells were the dominant defect structures after relaxation. These data can enrich the database of Ed in Fe-Cr alloys and have potential applications in guiding the optimization design of radiation-resistant RAFM steels.

Nd{sub 2}Fe{sub 14}B and Pr{sub 2}Fe{sub 14}B magnets characterisation and modelling for cryogenic permanent magnet undulator applications

Energy Technology Data Exchange (ETDEWEB)

Benabderrahmane, C., E-mail: chamseddine.benabderrahmane@synchrotron-soleil.fr [Synchrotron SOLEIL, St Aubin (France); Berteaud, P.; Valleau, M.; Kitegi, C.; Tavakoli, K.; Bechu, N.; Mary, A.; Filhol, J.M.; Couprie, M.E. [Synchrotron SOLEIL, St Aubin (France)

2012-03-21

Cryogenic permanent magnet undulators take benefit from improved magnetic properties of RE{sub 2}Fe{sub 14}B (Rare Earth based magnets) at cryogenic temperatures for achieving short period high magnetic field. In particular, using Praseodymium instead of Neodymium generally employed for insertion devices avoids limitation due to Spin Reorientation Transition phenomenon. Magnetic properties of magnet samples (Nd{sub 2}Fe{sub 14}B and Pr{sub 2}Fe{sub 14}B) versus temperature have been investigated and applied to a 20 mm period Nd{sub 2}Fe{sub 14}B (BH50) and to a 18 mm period Pr{sub 2}Fe{sub 14}B (CR53) systems. Four period undulators have been built, characterised and compared to the models.

Hyperfine fields of Fe in Nd2Fe14BandSm2Fe17N3

Science.gov (United States)

Akai, Hisazumi; Ogura, Masako

2015-03-01

High saturation magnetization of rare-earth magnets originates from Fe and the strong magnetic anisotropy stems from f-states of rare-earth elements such as Nd and Sm. Therefore the hyperfine fields of both Fe and rare-earth provide us with important pieces of information: Fe NMR enable us to detect site dependence of the local magnetic moment and magnetic anisotropy (Fe sites also contribute to the magnetic anisotropy) while rare-earth NQR directly give the information of electric field gradients (EFG) that are related to the shape of the f-electron cloud as well as the EFG produced by ligands. In this study we focus on the hyperfine fields of materials used as permanent magnets, Nd2Fe14BandSm2Fe17N3 from theoretical points of view. The detailed electronic structure together with the hyperfine interactions are discussed on the basis of the first-principles calculation. In particular, the relations between the observed hyperfine fields and the magnetic properties are studies in detail. The effects of doping of those materials by other elements such as Dy and the effects of N adding in Sm2Fe17N3 will be discussed. This work was supported by Elements Strategy Initiative Center for Magnetic Materials Project, the Ministry of Education, Culture, Sports, Science and Technology, Japan.

Effect of Organic Fe-Ligands, Released by Emiliania huxleyi, on Fe(II Oxidation Rate in Seawater Under Simulated Ocean Acidification Conditions: A Modeling Approach

Directory of Open Access Journals (Sweden)

Guillermo Samperio-Ramos

2018-06-01

Full Text Available The potential effect of ocean acidification on the exudation of organic matter by phytoplankton and, consequently, on the iron redox chemistry is largely unknown. In this study, the coccolithophorid Emiliania huxleyi was exposed to different pCO2 conditions (225–900 μatm, in order to determine the role of natural organic ligands on the Fe(II oxidation rate. Oxidation kinetics of Fe(II were studied as a function of pH (7.75–8.25 and dissolved organic carbon levels produced (0–141.11 μmol C L−1 during the different growth stages. The Fe(II oxidation rate always decreased in the presence of exudates as compared to that in the exudates-free seawater. The organic ligands present in the coccolithophorid exudates were responsible for this decrease. The oxidation of Fe(II in artificial seawater was also investigated at nanomolar levels over a range of pH (7.75–8.25 at 25°C in the presence of different glucuronic acid concentrations. Dissolved uronic acids (DUA slightly increased the experimental rate compared to control artificial seawater (ASW which can be ascribed to the stabilization of the oxidized form by chelation. This behavior was a function of the Fe(II:DUA ratio and was a pH dependent process. A kinetic model in ASW, with a single organic ligand, was applied for computing the equilibrium constant (log KFeCHO+ = 3.68 ± 0.81 M−1 and the oxidation rate (log kFeCHO+ = 3.28 ± 0.41 M−1 min−1 for the Fe(II-DUA complex (FeCHO+, providing an excellent description of data obtained over a wide range of DUA concentrations and pH conditions. Considering the Marcus theory the Fe(III complexing constant with DUA was limited to between 1013 and 1016. For the seawater enriched with exudates of E. huxleyi a second kinetic modeling approach was carried out for fitting the Fe(II speciation, and the contribution of each Fe(II species to the overall oxidation rate as a function of the pH/pCO2 conditions. The influence of organic ligands in the

Thermal or nonthermal? That is the question for ultrafast spin switching in GdFeCo.

Science.gov (United States)

Zhang, G P; George, Thomas F

2013-09-11

GdFeCo is among the most interesting magnets for producing laser-induced femtosecond magnetism, where light can switch its spin moment from one direction to another. This paper aims to set a criterion for the thermal/nonthermal mechanism: we propose to use the Fermi-Dirac distribution function as a reliable criterion. A precise value for the thermalization time is needed, and through a two-level model, we show that since there is no direct connection between the laser helicity and the definition of thermal/nonthermal processes, the helicity is a poor criterion for differentiating a thermal from a nonthermal process. In addition, we propose a four-site model system (Gd2Fe2) for investigating the transient ferromagnetic ordering between Gd and Fe ions. We find that states of two different kinds can allow such an ordering. One state is a pure ferromagnetic state with ferromagnetic ordering among all the ions, and the other is the short-ranged ferromagnetic ordering of a pair of Gd and Fe ions.

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.

Model many-body Stoner Hamiltonian for binary FeCr alloys

Science.gov (United States)

Nguyen-Manh, D.; Dudarev, S. L.

2009-09-01

We derive a model tight-binding many-body d -electron Stoner Hamiltonian for FeCr binary alloys and investigate the sensitivity of its mean-field solutions to the choice of hopping integrals and the Stoner exchange parameters. By applying the local charge-neutrality condition within a self-consistent treatment we show that the negative enthalpy-of-mixing anomaly characterizing the alloy in the low chromium concentration limit is due entirely to the presence of the on-site exchange Stoner terms and that the occurrence of this anomaly is not specifically related to the choice of hopping integrals describing conventional chemical bonding between atoms in the alloy. The Bain transformation pathway computed, using the proposed model Hamiltonian, for the Fe15Cr alloy configuration is in excellent agreement with ab initio total-energy calculations. Our investigation also shows how the parameters of a tight-binding many-body model Hamiltonian for a magnetic alloy can be derived from the comparison of its mean-field solutions with other, more accurate, mean-field approximations (e.g., density-functional calculations), hence stimulating the development of large-scale computational algorithms for modeling radiation damage effects in magnetic alloys and steels.

Nuclear Energy Advanced Modeling and Simulation (NEAMS) Accident Tolerant Fuels High Impact Problem: Coordinate Multiscale FeCrAl Modeling

Energy Technology Data Exchange (ETDEWEB)

Gamble, K. A. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Hales, J. D. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Zhang, Y. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Andersson, D. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Capolungo, L. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Wirth, B. D. [Univ. of Tennessee, Knoxville, TN (United States)

2017-07-26

Since the events at the Fukushima-Daiichi nuclear power plant in March 2011 significant research has unfolded at national laboratories, universities and other institutions into alternative materials that have potential enhanced ac- cident tolerance when compared to traditional UO2 fuel zircaloy clad fuel rods. One of the potential replacement claddings are iron-chromium-alunimum (FeCrAl) alloys due to their increased oxidation resistance [1–4] and higher strength [1, 2]. While the oxidation characteristics of FeCrAl are a benefit for accident tolerance, the thermal neu- tron absorption cross section of FeCrAl is about ten times that of Zircaloy. This neutronic penalty necessitates thinner cladding. This allows for slightly larger pellets to give the same cold gap width in the rod. However, the slight increase in pellet diameter is not sufficient to compensate for the neutronic penalty and enriching the fuel beyond the current 5% limit appears to be necessary [5]. Current estimates indicate that this neutronic penalty will impose an increase in fuel cost of 15-35% [1, 2]. In addition to the neutronic disadvantage, it is anticipated that tritium release to the coolant will be larger because the permeability of hydrogen in FeCrAl is about 100 times higher than in Zircaloy [6]. Also, radiation-induced hardening and embrittlement of FeCrAl need to be fully characterized experimentally [7]. Due to the aggressive development schedule for inserting some of the potential materials into lead test assemblies or rods by 2022 [8] multiscale multiphysics modeling approaches have been used to provide insight into these the use of FeCrAl as a cladding material. The purpose of this letter report is to highlight the multiscale modeling effort for iron-chromium-alunimum (FeCrAl) cladding alloys as part of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program through its Accident Tolerant Fuel (ATF) High Impact Problem (HIP). The approach taken throughout the HIP is to

Structural studies of charge disproportionation and magnetic order in CaFeO3

International Nuclear Information System (INIS)

Woodward, P.M.; Cox, D.E.; Moshopoulou, E.; Sleight, A.W.; Morimoto, S.

2000-01-01

The crystal and magnetic structures of CaFeO 3 have been determined at 300 and 15 K using synchrotron x-ray and neutron powder-diffraction techniques. At 300 K, CaFeO 3 adopts the GdFeO 3 structure, space group Pbnm with unit-cell dimensions a=5.326 30(4), b=5.352 70(4), and c=7.539 86(6) A. This structure is distorted from the ideal perovskite structure by tilting of the FeO 6 octahedra about [110] and [001]. The average Fe-O distance is 1.922(2) A, and the Fe-O-Fe angles are 158.4(2) deg. and 158.1(1) deg. . At 15 K the crystal structure belongs to space group P2 1 /n with a=5.311 82(3), b=5.347 75(4), c=7.520 58(5) A and β=90.065(1) deg. , and contains two distinct Fe sites. The average Fe-O bond length is 1.872(6) A about the one iron site, and 1.974(6) A about the second site, with bond valence sums of 4.58 and 3.48, respectively. This provides quantitative evidence for charge disproportionation, 2Fe 4+ →Fe 3+ +Fe 5+ , at low temperature. The temperature evolution of the lattice parameters indicates a second- (or higher-) order phase transition from the orthorhombic charge-delocalized state to the monoclinic charge-disproportionated state, beginning just below room temperature. The magnetic structure at 15 K is incommensurate, having a modulation vector [δ,0,δ] with δ ∼0.322, corresponding to one of the directions in the pseudocubic cell. A reasonable fit to the magnetic intensities is obtained with the recently proposed screw spiral structure [S. Kawasaki et al., J. Phys. Soc. Jpn. 67, 1529 (1998)], with Fe moments of 3.5 and 2.5μ B , respectively. However, a comparable fit is given by a sinusoidal amplitude-modulated model in which the Fe moments are directed along [010], which leaves open the possibility that the true magnetic structure may be intermediate between the spiral and sinusoidal models (a fan structure)

Development of a FE Model for the Stress Analysis of HTGR TRISO-coated particle fuel

International Nuclear Information System (INIS)

Cho, Moon Sung; Lee, Y. W.; Jeong, K. C.; Kim, Y. K.; Oh, S. C.; Chang, J. H.

2005-12-01

Finite element modelling of the stresses in TRISO-coated fuel particle under normal operating conditions was carried out with use of the structural analysis computer code ABAQUS. The FE model took into account the irradiation induced swelling and the creep of the PyC layers, the internal fission gas pressure that builds up during irradiation and the constant external ambient pressure. All of the inputs such as particle dimensions, swelling rates and creep rates of PyC layers and other mechanical properties used in these calculations were adopted from Miller's publication published in 1993. The FE model was verified against Miller's solution. Results of this model were found to be in good agreement with Miller's results. With use of the FE model, the static behavior of the TRISO-coated fuel particle, such as load shares, stress contours, stress variations as a function of fluence and shape changes of the TRISO -coated layers were investigated

Cl K-edge XANES spectra of atmospheric rust on Fe, Fe-Cr and Fe-Ni alloys exposed to saline environment

International Nuclear Information System (INIS)

Konishi, Hiroyuki; Mizuki, Jun'ichiro; Yamashita, Masato; Uchida, Hitoshi

2004-01-01

Cl K-edge XANES measurements of atmospheric corrosion products (rust) formed on Fe, Fe-Ni and Fe-Cr alloys in chloride pollution have been performed using synchrotron radiation in order to clarify roles of anticorrosive alloying elements and of Cl in the corrosion resistance of weathering steel. The spectra of binary alloys show a shoulder structure near the absorption edge. The intensity of the shoulder peak depends on the kind and amount of the alloying element, whereas the energy position is invariant. This indicates that Cl is not combined directly with alloying elements in the rust. (author)

RbCuFe(PO42

Directory of Open Access Journals (Sweden)

Mongi Ben Amara

2013-08-01

Full Text Available A new iron phosphate, rubidium copper(II iron(III bis(phosphate, RbCuFe(PO42, has been synthesized as single crystals by the flux method. This compound is isostructural with KCuFe(PO42 [Badri et al. (2011, J. Solid State Chem. 184, 937–944]. Its structure is built up from Cu2O8 units of edge-sharing CuO5 polyhedra, interconnected by FeO6 octahedra through common corners to form undulating chains that extend infinitely along the [011] and [01-1] directions. The linkage of such chains is ensured by the PO4 tetraedra and the resulting three-dimensional framework forms quasi-elliptic tunnels parallel to the [101] direction in which the Rb+ cations are located.

Immobilization of uranium in the presence of Fe0(s): Model development and simulation of contrasting experimental conditions

International Nuclear Information System (INIS)

Wang Yong; Salvage, Karen

2005-01-01

A geochemical model is developed for the immobilization of U in the presence of metallic Fe. Zero-valent iron (ZVI) serves as a reducing agent inducing the reductive-precipitation of U, and ZVI corrosion products can serve as absorbing agents for U. The numerical model developed allows the complex interactions of U in solution in differing concentrations to be examined, under variable pH and redox conditions, with or without carbonate, in the presence of ZVI of different size and surface area. It incorporates Fe corrosion, Fe(II) and Fe(III) corrosion product formation, reductive-precipitation of U from the soluble U(VI) valence to the poorly soluble U(IV) valence, adsorption/de-sorption of U onto the Fe oxide corrosion products, and aqueous speciation. The processes of Fe corrosion and reductive precipitation of U are simulated as non-equilibrium, an improvement over other geochemical models. The reductive-precipitation process may use either ZVI or Fe(II) as the reducing agent. The model is calibrated using 3 separate sets of experimental data from published literature that cover a wide range of redox conditions. Sensitivity of the model predictions to variations in input parameters is examined. The simulation results show that the different published experimental results can be explained by different solution chemistries in the studies, specifically O 2 and CO 2 availability and pH, and the amount and surface area of the metallic Fe. With this numerical model the behavior of U in ZVI containing systems over a range of conditions realistic for groundwater can be investigated. By synthesizing observations across several experimental studies, it will lead to a broader understanding of the processes controlling U immobilization under varied geochemical conditions

Predictive modelling of Fe(III) precipitation in iron removal process for bioleaching circuits.

Science.gov (United States)

Nurmi, Pauliina; Ozkaya, Bestamin; Kaksonen, Anna H; Tuovinen, Olli H; Puhakka, Jaakko A

2010-05-01

In this study, the applicability of three modelling approaches was determined in an effort to describe complex relationships between process parameters and to predict the performance of an integrated process, which consisted of a fluidized bed bioreactor for Fe(3+) regeneration and a gravity settler for precipitative iron removal. Self-organizing maps were used to visually evaluate the associations between variables prior to the comparison of two different modelling methods, the multiple regression modelling and artificial neural network (ANN) modelling, for predicting Fe(III) precipitation. With the ANN model, an excellent match between the predicted and measured data was obtained (R (2) = 0.97). The best-fitting regression model also gave a good fit (R (2) = 0.87). This study demonstrates that ANNs and regression models are robust tools for predicting iron precipitation in the integrated process and can thus be used in the management of such systems.

Advanced Experimental Analysis of Controls on Microbial Fe(III) Oxide Reduction - Final Report - 09/16/1996 - 03/16/2001; FINAL

International Nuclear Information System (INIS)

Roden, Eric E.

2001-01-01

Considering the broad influence that microbial Fe(III) oxide reduction can have on subsurface metal/organic contaminant biogeochemistry, understanding the mechanisms that control this process is critical for predicting the behavior and fate of these contaminants in anaerobic subsurface environments. Knowledge of the factors that influence the rates of growth and activity of Fe(III) oxide-reducing bacteria is critical for predicting (i.e., modeling) the long-term influence of these organisms on the fate of contaminants in the subsurface, and for effectively utilizing Fe(III) oxide reduction and associated geochemical affects for the purpose of subsurface metal/organic contamination bioremediation. This research project will refine existing models for microbiological and geochemical controls on Fe(III) oxide reduction, using laboratory reactor systems that mimic, to varying degrees, the physical and chemical conditions of the subsurface. Novel experimental methods for studying the kinetics of microbial Fe(III) oxide reduction and measuring growth rates of Fe(III) oxide-reducing bacteria will be developed. These new methodologies will be directly applicable to studies on subsurface contaminant transformations directly coupled to or influenced by microbial Fe(III) oxide reduction

PREPARATION,COMPLEX MECHANISM AND STRUCTURE MODEL OF METALLOPHTHALOC- YANINE-Fe3O4 NANOPARTICLES COMPOSITE

Institute of Scientific and Technical Information of China (English)

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2000-01-01

MPc-Fe3O4-nanoparticles composite(M=Co, Cu, Ni, Mn) have been prepared and the factors that influence their mean size have been studied. The mean size of the nanoparticles composite increase with the increase of complex temperature. The interaction of MPc with Fe3O4 nanoparticles has been studied. There are M-O covalent bonding and ionic bonding between MPc and Fe3O4 nanoparticles. The intensities of M-O bonding and ionic bonding are in vestigated .The complex mechanism of MPc with Fe3O4 nanoparticles have been studied. First, there are complex between MPc and all Fe3O4 nanoparticles. Then, Fe3O4 nanoparticles accumulate together to form the accumulators, MPc have the function of cohering Fe3O4 nanoparticles. A considerable number of MPc combine with Fe3O4 nanoparticles on the surface of the accumulators to form MPc-Fe3O4 nanoparticles composite. All the above proesses take place spontaneously. The structure model of MPc-Fe3O4 nanoparticles composite has also been investigated. Inside the MPc-Fe3O4 nanoparticles composite, Fe3O4 nanoparticles accumulate together without order, on the surface of the composite, MPc form molecular dispersion layer. The threshold of molecular dispersion layer are also investigated.

Analysis of the Glass-Forming Ability of Fe-Er Alloys, Based on Thermodynamic Modeling

Science.gov (United States)

Arutyunyan, N. A.; Zaitsev, A. I.; Dunaev, S. F.; Kalmykov, K. B.; El'nyakov, D. D.; Shaposhnikov, N. G.

2018-05-01

The Fe-Er phase diagram and thermodynamic properties of all its phases are assessed by means of self-consistent analysis. To refine the data on phase equilibria in the Fe-Er system, an investigation is performed in the 10-40 at % range of Er concentrations. The temperature-concentration dependences of the thermodynamic properties of a melt are presented using the model of ideal associated solutions. Thermodynamic parameters of each phase are obtained, and the calculated results are in agreement with available experimental data. The correlation between the thermodynamic properties of liquid Fe-Er alloys and their tendency toward amorphization are studied. It is shown that compositions of amorphous alloys prepared by melt quenching coincide with the ranges of concentration with the predominance of Fe3Er and FeEr2 associative groups that have large negative entropies of formation.

Electron Transfer Pathways Facilitating U(VI) Reduction by Fe(II) on Al- vs Fe-Oxides

Energy Technology Data Exchange (ETDEWEB)

Taylor, S. D. [Pacific Northwest National Laboratory, Physical Sciences Division, P.O. Box; Becker, U. [The University of Michigan, Department of Earth; Rosso, K. M. [Pacific Northwest National Laboratory, Physical Sciences Division, P.O. Box

2017-09-06

This study continues mechanistic development of heterogeneous electron transfer (ET) pathways at mineral surfaces in aquatic environments that enable the reduction U(VI) by surface-associated Fe(II). Using computational molecular simulation within the framework of Marcus Theory, our findings highlight the importance of the configurations and interaction of the electron donor and acceptor species with the substrate, with respect to influencing its electronic structure and thereby the ability of semiconducting minerals to facilitate ET. U(VI) reduction by surface-associated Fe(II) (adsorbed or structurally incorporated into the lattice) on an insulating, corundum (001) surface (α-Al2O3) occurs when proximal inner-sphere (IS) surface complexes are formed, such that ET occurs through a combination of direct exchange (i.e., Fe d- and U f-orbitals overlap through space) and superexchange via intervening surface oxygen atoms. U(VI) reduction by coadsorbed Fe(II) on the isostructural semiconducting hematite (α-Fe2O3) basal surface requires either their direct electronic interaction (e.g., IS complexation) or mediation of this interaction indirectly through the surface via an intrasurface pathway. Conceptually possible longer-range ET by charge-hopping through surface Fe atoms was investigated to determine whether this indirect pathway is competitive with direct ET. The calculations show that energy barriers are large for this conduction-based pathway; interfacial ET into the hematite surface is endothermic (+80.1 kJ/mol) and comprises the rate-limiting step (10–6 s–1). The presence of the IS adsorbates appears to weaken the electronic coupling between underlying Fe ions within the surface, resulting in slower intra-surface ET (10–5 s–1) than expected in the bulk basal plane. Our findings lay out first insights into donor-acceptor communication via a charge-hopping pathway through the surface for heterogeneous reduction of U(VI) by Fe(II) and help provide a basis

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

International Nuclear Information System (INIS)

Malerba, Lorenzo

2008-01-01

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

Investigating the mechanism of clofibric acid removal in Fe0/H2O systems

International Nuclear Information System (INIS)

Ghauch, Antoine; Abou Assi, Hala; Tuqan, Almuthanna

2010-01-01

Since the introduction of iron wall technology, the inherent relationship between contaminant removal and iron corrosion has been mostly attributed to electron transfer from the metal body (direct reduction). This thermodynamically founded premise has failed to explain several experimental facts. Recently, a new concept considering adsorption and co-precipitation as fundamental contaminant removal mechanisms was introduced. This consistent concept has faced very skeptic views and necessarily needs experimental validation. The present work was the first independent attempt to validate the new concept using clofibric acid (CLO) as model compound. For this purpose, a powdered Fe 0 material (Fe 0 ) was used in CLO removal experiments under various experimental conditions. Additional experiments were performed with plated Fe 0 (mFe 0 : Fe 0 /Pd 0 , Fe 0 /Ni 0 ) to support the discussion of removal mechanism. Main investigated experimental variables included: abundance of O 2 , abundance of iron corrosion products (ICPs) and shaking operations. Results corroborated the concept that quantitative contaminant removal in Fe 0 /H 2 O systems occurs within the oxide-film in the vicinity of Fe 0 . Additionally, mixing type and shaking intensity significantly influenced the extent of CLO removal. More importantly, HPLC/MS revealed that the identity of reaction products depends on the extent of iron corrosion or the abundance of ICPs. The investigation of the CLO/Fe 0 /H 2 O system disproved the popular view that direct reduction mediates contaminant removal in the presence of Fe 0 .

Interplay between magnetism and energetics in Fe-Cr alloys from a predictive noncollinear magnetic tight-binding model

DEFF Research Database (Denmark)

Soulairol, R.; Barreteau, Cyrille; Fu, Chu-Chun

2016-01-01

Magnetism is a key driving force controlling several thermodynamic and kinetic properties of Fe-Cr systems. We present a tight-binding model for Fe-Cr, where magnetism is treated beyond the usual collinear approximation. A major advantage of this model consists in a rather simple fitting procedur...

Charge transport in micas: The kinetics of FeII/III electron transfer in the octahedral sheet

International Nuclear Information System (INIS)

Rosso, Kevin M.; Ilton, Eugene S.

2003-01-01

The two principal FeII/III electron exchange reactions underlying charge transport in the octahedral sheet of ideal end-member annite were modeled using a combination of ab initio calculations and Marcus electron transfer theory. A small polaron model was applied which yielded electron hopping activation energies that agree well with the limited available experimental data. A small ab initio cluster model successfully reproduced several important structural, energetic, and magnetic characteristics of the M1 and M2 Fe sites in the annite octahedral sheet. The cluster enabled calculation of the internal reorganization energy and electronic coupling matrix elements for the M2-M2 and M1-M2 electron transfer reactions. The M2-M2 electron transfer is symmetric with a predicted forward/reverse electron hopping rate of 106 s-1. The M1-M2 electron transfers are asymmetric due to the higher ionization potential by 0.46 eV of FeII in the M1 site. The electronic coupling matrix elements for these reactions are predicted to be small and of similar magnitude, suggesting the possibility that the coupling is essentially direction independent amongst hopping directions in the octahedral sheet. M1 Fe sites are predicted to be efficient electron traps and charge transport should occur by nearest-neighbor electron hops along the M2 Fe sublattice

Melting of Au and Al in nanometer Fe/Au and Fe/Al multilayers under swift heavy ions: A thermal spike study

International Nuclear Information System (INIS)

Chettah, A.; Wang, Z.G.; Kac, M.; Kucal, H.; Meftah, A.; Toulemonde, M.

2006-01-01

Knowing that Fe is sensitive to swift heavy ion irradiations whereas Au and Al are not, the behavior of nanometric metallic multilayer systems, like [Fe(3 nm)/Au(x)] y and [Fe(3 nm)/Al(x)] y with x ranging between 1 and 10 nm, were studied within the inelastic thermal spike model. In addition to the usual cylindrical geometry of energy dissipation perpendicular to the ion projectile direction, the heat transport along the ion path was implemented in the electronic and atomic sub-systems. The simulations were performed using three different values of linear energy transfer corresponding to 3 MeV/u of 208 Pb, 132 Xe and 84 Kr ions. For the Fe/Au system, evidence of appearance of a molten phase was found in the entire Au layer, provided the Au thickness is less than 7 nm and 3 nm for Pb and Xe ions, respectively. For the Fe/Al(x) system irradiated with Pb ions, the Al layers with a thickness less than 4 nm melt along the entire ion track. Surprisingly, the Fe layer does not melt if the Al thickness is larger than 2 nm, although the deposited energy surpasses the electronic stopping power threshold of track formation in Fe. For Kr ions melting does not occur in any of the multilayer systems

Refinement of Modeled Aqueous-Phase Sulfate Production via the Fe- and Mn-Catalyzed Oxidation Pathway

Directory of Open Access Journals (Sweden)

Syuichi Itahashi

2018-04-01

Full Text Available We refined the aqueous-phase sulfate (SO42− production in the state-of-the-art Community Multiscale Air Quality (CMAQ model during the Japanese model inter-comparison project, known as Japan’s Study for Reference Air Quality Modeling (J-STREAM. In Japan, SO42− is the major component of PM2.5, and CMAQ reproduces the observed seasonal variation of SO42− with the summer maxima and winter minima. However, CMAQ underestimates the concentration during winter over Japan. Based on a review of the current modeling system, we identified a possible reason as being the inadequate aqueous-phase SO42− production by Fe- and Mn-catalyzed O2 oxidation. This is because these trace metals are not properly included in the Asian emission inventories. Fe and Mn observations over Japan showed that the model concentrations based on the latest Japanese emission inventory were substantially underestimated. Thus, we conducted sensitivity simulations where the modeled Fe and Mn concentrations were adjusted to the observed levels, the Fe and Mn solubilities were increased, and the oxidation rate constant was revised. Adjusting the concentration increased the SO42− concentration during winter, as did increasing the solubilities and revising the rate constant to consider pH dependencies. Statistical analysis showed that these sensitivity simulations improved model performance. The approach adopted in this study can partly improve model performance in terms of the underestimation of SO42− concentration during winter. From our findings, we demonstrated the importance of developing and evaluating trace metal emission inventories in Asia.

Reactive Transport Modeling of Microbe-mediated Fe (II) Oxidation for Enhanced Oil Recovery

Science.gov (United States)

Surasani, V.; Li, L.

2011-12-01

Microbially Enhanced Oil Recovery (MEOR) aims to improve the recovery of entrapped heavy oil in depleted reservoirs using microbe-based technology. Reservoir ecosystems often contain diverse microbial communities those can interact with subsurface fluids and minerals through a network of nutrients and energy fluxes. Microbe-mediated reactions products include gases, biosurfactants, biopolymers those can alter the properties of oil and interfacial interactions between oil, brine, and rocks. In addition, the produced biomass and mineral precipitates can change the reservoir permeability profile and increase sweeping efficiency. Under subsurface conditions, the injection of nitrate and Fe (II) as the electron acceptor and donor allows bacteria to grow. The reaction products include minerals such as Fe(OH)3 and nitrogen containing gases. These reaction products can have large impact on oil and reservoir properties and can enhance the recovery of trapped oil. This work aims to understand the Fe(II) oxidation by nitrate under conditions relevant to MEOR. Reactive transport modeling is used to simulate the fluid flow, transport, and reactions involved in this process. Here we developed a complex reactive network for microbial mediated nitrate-dependent Fe (II) oxidation that involves both thermodynamic controlled aqueous reactions and kinetic controlled Fe (II) mineral reaction. Reactive transport modeling is used to understand and quantify the coupling between flow, transport, and reaction processes. Our results identify key parameter controls those are important for the alteration of permeability profile under field conditions.

Accumulating the hydride state in the catalytic cycle of [FeFe]-hydrogenases

Science.gov (United States)

Winkler, Martin; Senger, Moritz; Duan, Jifu; Esselborn, Julian; Wittkamp, Florian; Hofmann, Eckhard; Apfel, Ulf-Peter; Stripp, Sven Timo; Happe, Thomas

2017-07-01

H2 turnover at the [FeFe]-hydrogenase cofactor (H-cluster) is assumed to follow a reversible heterolytic mechanism, first yielding a proton and a hydrido-species which again is double-oxidized to release another proton. Three of the four presumed catalytic intermediates (Hox, Hred/Hred and Hsred) were characterized, using various spectroscopic techniques. However, in catalytically active enzyme, the state containing the hydrido-species, which is eponymous for the proposed heterolytic mechanism, has yet only been speculated about. We use different strategies to trap and spectroscopically characterize this transient hydride state (Hhyd) for three wild-type [FeFe]-hydrogenases. Applying a novel set-up for real-time attenuated total-reflection Fourier-transform infrared spectroscopy, we monitor compositional changes in the state-specific infrared signatures of [FeFe]-hydrogenases, varying buffer pH and gas composition. We selectively enrich the equilibrium concentration of Hhyd, applying Le Chatelier's principle by simultaneously increasing substrate and product concentrations (H2/H+). Site-directed manipulation, targeting either the proton-transfer pathway or the adt ligand, significantly enhances Hhyd accumulation independent of pH.

In situ observation of the formation of FeSe

DEFF Research Database (Denmark)

Grivel, Jean-Claude; Wulff, Anders Christian; Yue, Zhao

2011-01-01

The formation of the FeSe compound from a mixture of Fe and Se powders encased in a composite Cu/Nb sheath was studied in situ by means of high-energy synchrotron x-ray diffraction. Tetragonal beta-FeSe does not seem to form directly from the starting elements. Instead, a sequence of FeSe2, Fe3Se...

Hydrogen Activation by Biomimetic [NiFe]-Hydrogenase Model Containing Protected Cyanide Cofactors

Science.gov (United States)

Manor, Brian C.; Rauchfuss, Thomas B.

2013-01-01

Described are experiments that allow incorporation of cyanide cofactors and hydride substrate into active site models [NiFe]-hydrogenases (H2ases). Complexes of the type (CO)2(CN)2Fe(pdt)Ni(dxpe), (dxpe = dppe, 1; dxpe = dcpe, 2) bind the Lewis acid B(C6F5)3 (BArF3) to give the adducts (CO)2(CNBArF3)2Fe(pdt)Ni(dxpe), (1(BArF3)2, 2(BArF3)2). Upon decarbonylation using amine oxides, these adducts react with H2 to give hydrido derivatives Et4N[(CO)(CNBArF3)2Fe(H)(pdt)Ni(dxpe)], (dxpe = dppe, Et4N[H3(BArF3)2]; dxpe = dcpe, Et4N[H4(BArF3)2]). Crystallographic analysis shows that Et4N[H3(BArF3)2] generally resembles the active site of the enzyme in the reduced, hydride-containing states (Ni-C/R). The Fe-H…Ni center is unsymmetrical with rFe-H = 1.51(3) and rNi-H = 1.71(3) Å. Both crystallographic and 19F NMR analysis show that the CNBArF3− ligands occupy basal and apical sites. Unlike cationic Ni-Fe hydrides, [H3(BArF3)2]− and [H4(BArF3)2]− oxidize at mild potentials, near the Fc+/0 couple. Electrochemical measurements indicate that in the presence of base, [H3(BArF3)2]− catalyzes the oxidation of H2. NMR evidence indicates dihydrogen bonding between these anionic hydrides and ammonium salts, which is relevant to the mechanism of hydrogenogenesis. In the case of Et4N[H3(BArF3)2], strong acids such as HCl induce H2 release to give the chloride Et4N[(CO)(CNBArF3)2Fe(pdt)(Cl)Ni(dppe)]. PMID:23899049

Magnetic moments, coupling, and interface interdiffusion in Fe/V(001) superlattices

Science.gov (United States)

Schwickert, M. M.; Coehoorn, R.; Tomaz, M. A.; Mayo, E.; Lederman, D.; O'brien, W. L.; Lin, Tao; Harp, G. R.

1998-06-01

Epitaxial Fe/V(001) multilayers are studied both experimentally and by theoretical calculations. Sputter-deposited epitaxial films are characterized by x-ray diffraction, magneto-optical Kerr effect, and x-ray magnetic circular dichroism. These results are compared with first-principles calculations modeling different amounts of interface interdiffusion. The exchange coupling across the V layers is observed to oscillate, with antiferromagnetic peaks near the V layer thicknesses tV~22, 32, and 42 Å. For all films including superlattices and alloys, the average V magnetic moment is antiparallel to that of Fe. The average V moment increases slightly with increasing interdiffusion at the Fe/V interface. Calculations modeling mixed interface layers and measurements indicate that all V atoms are aligned with one another for tV<~15 Å, although the magnitude of the V moment decays toward the center of the layer. This ``transient ferromagnetic'' state arises from direct (d-d) exchange coupling between V atoms in the layer. It is argued that the transient ferromagnetism suppresses the first antiferromagnetic coupling peak between Fe layers, expected to occur at tV~12 Å.

Modeling of chromium precipitation in Fe-Cr alloys

International Nuclear Information System (INIS)

Wallenius, J.; Olsson, P.; Lagerstedt, C.; Sandberg, N.; Chakarova, R.; Pontikis, V.

2004-01-01

We have implemented a set of Embedded Atom Method (EAM) potentials for simulation of Fe-Cr alloys. The functions for the pure elements were fitted to the respective elastic constants, vacancy formation energy, and thermal expansion coefficients. For Cr, properties of the paramagnetic state were applied, providing a positive Cauchy pressure and hence applicability of the EAM. By relaxing the requirement of reproducing the pressure-volume relation at short interaction distances, stability of the self-interstitial could be obtained. Our Fe-potential gives E lang110rang f -E lang111rang f =-0.23 eV. Mixed Fe-Cr pair potentials were fitted to the calculated mixing enthalpy of ferromagnetic Fe-Cr, which is negative for Cr concentrations below 6%. Simulation of thermal aging in Fe-Cr alloys using a potential fitted to the mixing enthalpy of Fe-20Cr exhibited pronounced Cr-precipitation for temperatures below 900 K, in agreement with the phase diagram. No such ordering was observed at any temperature using a potential fitted to the mixing enthalpy of Fe-5Cr. Applied to recoil cascade simulations the new potentials predict a smaller number of surviving defects than potentials found in the literature. We obtain a cascade efficiency of 0.135 NRT for damage energies in between 10 and 20 keV. An enhanced probability for Cr atoms to end up in defect structures is observed

From chemolithoautotrophs to electrolithoautotrophs: CO2 fixation by Fe(II)-oxidizing bacteria coupled with direct uptake of electrons from solid electron sources.

Science.gov (United States)

Ishii, Takumi; Kawaichi, Satoshi; Nakagawa, Hirotaka; Hashimoto, Kazuhito; Nakamura, Ryuhei

2015-01-01

At deep-sea vent systems, hydrothermal emissions rich in reductive chemicals replace solar energy as fuels to support microbial carbon assimilation. Until recently, all the microbial components at vent systems have been assumed to be fostered by the primary production of chemolithoautotrophs; however, both the laboratory and on-site studies demonstrated electrical current generation at vent systems and have suggested that a portion of microbial carbon assimilation is stimulated by the direct uptake of electrons from electrically conductive minerals. Here we show that chemolithoautotrophic Fe(II)-oxidizing bacterium, Acidithiobacillus ferrooxidans, switches the electron source for carbon assimilation from diffusible Fe(2+) ions to an electrode under the condition that electrical current is the only source of energy and electrons. Site-specific marking of a cytochrome aa3 complex (aa3 complex) and a cytochrome bc1 complex (bc1 complex) in viable cells demonstrated that the electrons taken directly from an electrode are used for O2 reduction via a down-hill pathway, which generates proton motive force that is used for pushing the electrons to NAD(+) through a bc1 complex. Activation of carbon dioxide fixation by a direct electron uptake was also confirmed by the clear potential dependency of cell growth. These results reveal a previously unknown bioenergetic versatility of Fe(II)-oxidizing bacteria to use solid electron sources and will help with understanding carbon assimilation of microbial components living in electronically conductive chimney habitats.

Accurate Wavelength Measurements and Modeling of Fe XV to Fe XIX Spectra Recorded in High-Density Plasmas between 13.5 and 17 Å

Science.gov (United States)

May, M. J.; Beiersdorfer, P.; Dunn, J.; Jordan, N.; Hansen, S. B.; Osterheld, A. L.; Faenov, A. Ya.; Pikuz, T. A.; Skobelev, I. Yu.; Flora, F.; Bollanti, S.; Di Lazzaro, P.; Murra, D.; Reale, A.; Reale, L.; Tomassetti, G.; Ritucci, A.; Francucci, M.; Martellucci, S.; Petrocelli, G.

2005-06-01

Iron spectra have been recorded from plasmas created at three different laser plasma facilities: the Tor Vergata University laser in Rome (Italy), the Hercules laser at ENEA in Frascati (Italy), and the Compact Multipulse Terawatt (COMET) laser at LLNL in California (USA). The measurements provide a means of identifying dielectronic satellite lines from Fe XVI and Fe XV in the vicinity of the strong 2p-->3d transitions of Fe XVII. About 80 Δn>=1 lines of Fe XV (Mg-like) to Fe XIX (O-like) were recorded between 13.8 and 17.1 Å with a high spectral resolution (λ/Δλ~4000) about 30 of these lines are from Fe XVI and Fe XV. The laser-produced plasmas had electron temperatures between 100 and 500 eV and electron densities between 1020 and 1022 cm-3. The Hebrew University Lawrence Livermore Atomic Code (HULLAC) was used to calculate the atomic structure and atomic rates for Fe XV-XIX. HULLAC was used to calculate synthetic line intensities at Te=200 eV and ne=1021 cm-3 for three different conditions to illustrate the role of opacity: optically thin plasmas with no excitation-autoionization/dielectronic recombination (EA/DR) contributions to the line intensities, optically thin plasmas that included EA/DR contributions to the line intensities, and optically thick plasmas (optical depth ~200 μm) that included EA/DR contributions to the line intensities. The optically thick simulation best reproduced the recorded spectrum from the Hercules laser. However, some discrepancies between the modeling and the recorded spectra remain.

Self-vibration cancellation of a novel bi-directional magnetized NdFeB/magnetostrictive/piezoelectric laminate.

Science.gov (United States)

Leung, Chung Ming; Wang, Feifei; Wang, Ya

2016-06-01

A novel magnetoelectric (ME) laminated composite structure is proposed in this work, aiming to provide a good self-vibration cancellation performance under the magnetic field detection environment. The proposed structure consists of two Terfenol-D magnetostrictive alloy plates which are revised and length-magnetized by two NdFeB magnets bonded on the top surface of a thickness-polarized Pb(Zr, Ti)O3 (PZT) ceramic plate with separate electrodes. Experiments have shown that great vibration suppression up to 44 dB under harmonic disturbance was observed. The ME coefficient of the proposed structure also reaches up to ∼29 mV/Oe at non-resonance frequency and 758 mV/Oe at resonance frequency of 79 kHz which is ∼2 times larger than the traditional L-T Terfenol-D/PZT bilayer configuration of the same scale. Such performance improvement is achieved based on the bi-directional magnetic field bias (HBias) of two NdFeB magnets in magnetostrictive layer, internal in-series electrical wire connection in piezoelectric layer. The proposed design has great potential to be used for industrial applications associated with heavy environmental vibration noise.

Self-vibration cancellation of a novel bi-directional magnetized NdFeB/magnetostrictive/piezoelectric laminate

Science.gov (United States)

Leung, Chung Ming; Wang, Feifei; Wang, Ya

2016-06-01

A novel magnetoelectric (ME) laminated composite structure is proposed in this work, aiming to provide a good self-vibration cancellation performance under the magnetic field detection environment. The proposed structure consists of two Terfenol-D magnetostrictive alloy plates which are revised and length-magnetized by two NdFeB magnets bonded on the top surface of a thickness-polarized Pb(Zr, Ti)O3 (PZT) ceramic plate with separate electrodes. Experiments have shown that great vibration suppression up to 44 dB under harmonic disturbance was observed. The ME coefficient of the proposed structure also reaches up to ˜29 mV/Oe at non-resonance frequency and 758 mV/Oe at resonance frequency of 79 kHz which is ˜2 times larger than the traditional L-T Terfenol-D/PZT bilayer configuration of the same scale. Such performance improvement is achieved based on the bi-directional magnetic field bias (HBias) of two NdFeB magnets in magnetostrictive layer, internal in-series electrical wire connection in piezoelectric layer. The proposed design has great potential to be used for industrial applications associated with heavy environmental vibration noise.

Nanostructure evolution under irradiation of Fe(C)MnNi model alloys for reactor pressure vessel steels

Energy Technology Data Exchange (ETDEWEB)

Chiapetto, M., E-mail: mchiapet@sckcen.be [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, B-2400 Mol (Belgium); Unité Matériaux Et Transformations (UMET), UMR 8207, Université de Lille 1, ENSCL, F-59600 Villeneuve d’Ascq Cedex (France); Becquart, C.S. [Unité Matériaux Et Transformations (UMET), UMR 8207, Université de Lille 1, ENSCL, F-59600 Villeneuve d’Ascq Cedex (France); Laboratoire commun EDF-CNRS Etude et Modélisation des Microstructures pour le Vieillissement des Matériaux (EM2VM) (France); Domain, C. [EDF R& D, Département Matériaux et Mécanique des Composants, Les Renardières, F-77250 Moret sur Loing (France); Laboratoire commun EDF-CNRS Etude et Modélisation des Microstructures pour le Vieillissement des Matériaux (EM2VM) (France); Malerba, L. [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, B-2400 Mol (Belgium)

2015-06-01

Radiation-induced embrittlement of bainitic steels is one of the most important lifetime limiting factors of existing nuclear light water reactor pressure vessels. The primary mechanism of embrittlement is the obstruction of dislocation motion produced by nanometric defect structures that develop in the bulk of the material due to irradiation. The development of models that describe, based on physical mechanisms, the nanostructural changes in these types of materials due to neutron irradiation are expected to help to better understand which features are mainly responsible for embrittlement. The chemical elements that are thought to influence most the response under irradiation of low-Cu RPV steels, especially at high fluence, are Ni and Mn, hence there is an interest in modelling the nanostructure evolution in irradiated FeMnNi alloys. As a first step in this direction, we developed sets of parameters for object kinetic Monte Carlo (OKMC) simulations that allow this to be done, under simplifying assumptions, using a “grey alloy” approach that extends the already existing OKMC model for neutron irradiated Fe–C binary alloys [1]. Our model proved to be able to describe the trend in the buildup of irradiation defect populations at the operational temperature of LWR (∼300 °C), in terms of both density and size distribution of the defect cluster populations, in FeMnNi model alloys as compared to Fe–C. In particular, the reduction of the mobility of point-defect clusters as a consequence of the presence of solutes proves to be key to explain the experimentally observed disappearance of detectable point-defect clusters with increasing solute content.

Fe-S Clusters Emerging as Targets of Therapeutic Drugs

Directory of Open Access Journals (Sweden)

Laurence Vernis

2017-01-01

Full Text Available Fe-S centers exhibit strong electronic plasticity, which is of importance for insuring fine redox tuning of protein biological properties. In accordance, Fe-S clusters are also highly sensitive to oxidation and can be very easily altered in vivo by different drugs, either directly or indirectly due to catabolic by-products, such as nitric oxide species (NOS or reactive oxygen species (ROS. In case of metal ions, Fe-S cluster alteration might be the result of metal liganding to the coordinating sulfur atoms, as suggested for copper. Several drugs presented through this review are either capable of direct interaction with Fe-S clusters or of secondary Fe-S clusters alteration following ROS or NOS production. Reactions leading to Fe-S cluster disruption are also reported. Due to the recent interest and progress in Fe-S biology, it is very likely that an increasing number of drugs already used in clinics will emerge as molecules interfering with Fe-S centers in the near future. Targeting Fe-S centers could also become a promising strategy for drug development.

Nickel-centred proton reduction catalysis in a model of [NiFe] hydrogenase

Science.gov (United States)

Brazzolotto, Deborah; Gennari, Marcello; Queyriaux, Nicolas; Simmons, Trevor R.; Pécaut, Jacques; Demeshko, Serhiy; Meyer, Franc; Orio, Maylis; Artero, Vincent; Duboc, Carole

2016-11-01

Hydrogen production through water splitting is one of the most promising solutions for the storage of renewable energy. [NiFe] hydrogenases are organometallic enzymes containing nickel and iron centres that catalyse hydrogen evolution with performances that rival those of platinum. These enzymes provide inspiration for the design of new molecular catalysts that do not require precious metals. However, all heterodinuclear NiFe models reported so far do not reproduce the Ni-centred reactivity found at the active site of [NiFe] hydrogenases. Here, we report a structural and functional NiFe mimic that displays reactivity at the Ni site. This is shown by the detection of two catalytic intermediates that reproduce structural and electronic features of the Ni-L and Ni-R states of the enzyme during catalytic turnover. Under electrocatalytic conditions, this mimic displays high rates for H2 evolution (second-order rate constant of 2.5 × 104 M-1 s-1 turnover frequency of 250 s-1 at 10 mM H+ concentration) from mildly acidic solutions.

Direct synthesis of L1 type Fe-Pt nanoparticles using microwave-polyol method

International Nuclear Information System (INIS)

Minami, Rumiko; Kitamoto, Yoshitaka; Chikata, Tsukasa; Kato, Shunsaku

2005-01-01

We report the synthesis of Fe-Pt nanoparticles with microwave irradiation during polyol-reduction reaction. Chemically ordered Fe-Pt nanoparticles with L1 structure are fabricated at 250 deg. C using a microwave-polyol method without any post-synthesis treatments. Moessbauer analyses reveal the nanoparticles have partially ordered L1 structure. The partially ordered Fe-Pt nanoparticles exhibit coercivity of 3.4 kOe, saturation magnetization of 49 emu/g, and anisotropy field of 83 kOe at room temperature

High-frequency permeability of electroplated CoNiFe and CoNiFe-C alloys

International Nuclear Information System (INIS)

Rhen, Fernando M.F.; McCloskey, Paul; O'Donnell, Terence; Roy, Saibal

2008-01-01

We have investigated CoNiFe and CoNiFe-C electrodeposited by pulse reverse plating (PRP) and direct current (DC) techniques. CoNiFe(PRP) films with composition Co 59.4 Fe 27.7 Ni 12.8 show coercivity of 95 A m -1 (1.2 Oe) and magnetization saturation flux (μ 0 M s ) of 1.8 T. Resistivity of CoNiFe (PRP) is about 24 μΩ cm and permeability remains almost constant μ r ' ∼475 up to 30 MHz with a quality factor (Q) larger than 10. Additionally, the permeability spectra analysis shows that CoNiFe exhibits a classical eddy current loss at zero bias field and ferromagnetic resonance (FMR) when biased with 0.05 T. Furthermore, a crossover between eddy current and FMR loss is observed for CoNiFe-PRP when baised with 0.05 T. DC and PRP plated CoNiFe-C, which have resistivity and permeability of 85, 38 μΩ cm, μ r '=165 and 35 with Q>10 up to 320 MHz, respectively, showed only ferromagnetic resonance losses. The ferromagnetic resonance peaks in CoNiFe and CoNiFe-C are broad and resembles a Gaussian distribution of FMR frequencies. The incorporation of C to CoNiFe reduces eddy current loss, but also reduces the FMR frequency

Investigating the mechanism of clofibric acid removal in Fe(0)/H2O systems.

Science.gov (United States)

Ghauch, Antoine; Abou Assi, Hala; Tuqan, Almuthanna

2010-04-15

Since the introduction of iron wall technology, the inherent relationship between contaminant removal and iron corrosion has been mostly attributed to electron transfer from the metal body (direct reduction). This thermodynamically founded premise has failed to explain several experimental facts. Recently, a new concept considering adsorption and co-precipitation as fundamental contaminant removal mechanisms was introduced. This consistent concept has faced very skeptic views and necessarily needs experimental validation. The present work was the first independent attempt to validate the new concept using clofibric acid (CLO) as model compound. For this purpose, a powdered Fe(0) material (Fe(0)) was used in CLO removal experiments under various experimental conditions. Additional experiments were performed with plated Fe(0) (mFe(0): Fe(0)/Pd(0), Fe(0)/Ni(0)) to support the discussion of removal mechanism. Main investigated experimental variables included: abundance of O(2), abundance of iron corrosion products (ICPs) and shaking operations. Results corroborated the concept that quantitative contaminant removal in Fe(0)/H(2)O systems occurs within the oxide-film in the vicinity of Fe(0). Additionally, mixing type and shaking intensity significantly influenced the extent of CLO removal. More importantly, HPLC/MS revealed that the identity of reaction products depends on the extent of iron corrosion or the abundance of ICPs. The investigation of the CLO/Fe(0)/H(2)O system disproved the popular view that direct reduction mediates contaminant removal in the presence of Fe(0). 2009 Elsevier B.V. All rights reserved.

EMPIRICALLY DERIVED INTEGRATED STELLAR YIELDS OF Fe-PEAK ELEMENTS

International Nuclear Information System (INIS)

Henry, R. B. C.; Cowan, John J.; Sobeck, Jennifer

2010-01-01

We present here the initial results of a new study of massive star yields of Fe-peak elements. We have compiled from the literature a database of carefully determined solar neighborhood stellar abundances of seven iron-peak elements, Ti, V, Cr, Mn, Fe, Co, and Ni, and then plotted [X/Fe] versus [Fe/H] to study the trends as functions of metallicity. Chemical evolution models were then employed to force a fit to the observed trends by adjusting the input massive star metallicity-sensitive yields of Kobayashi et al. Our results suggest that yields of Ti, V, and Co are generally larger as well as anticorrelated with metallicity, in contrast to the Kobayashi et al. predictions. We also find the yields of Cr and Mn to be generally smaller and directly correlated with metallicity compared to the theoretical results. Our results for Ni are consistent with theory, although our model suggests that all Ni yields should be scaled up slightly. The outcome of this exercise is the computation of a set of integrated yields, i.e., stellar yields weighted by a slightly flattened time-independent Salpeter initial mass function and integrated over stellar mass, for each of the above elements at several metallicity points spanned by the broad range of observations. These results are designed to be used as empirical constraints on future iron-peak yield predictions by stellar evolution modelers. Special attention is paid to the interesting behavior of [Cr/Co] with metallicity-these two elements have opposite slopes-as well as the indirect correlation of [Ti/Fe] with [Fe/H]. These particular trends, as well as those exhibited by the inferred integrated yields of all iron-peak elements with metallicity, are discussed in terms of both supernova nucleosynthesis and atomic physics.

Directed Innovation of Business Models

Directory of Open Access Journals (Sweden)

Stelian Brad

2016-06-01

Full Text Available Business model innovation is an important issue to keep business competitive and increase company’s profits. Due to many market attractors, identification of appropriate paths of business model evolution is a painful and risky process. To improve decision’s effectiveness in this process, an architectural construct of analysis and conceptualization for business model innovation that combines directed evolution and blue ocean concepts is proposed in this paper under the name of directed innovation. It displays the key points where innovations would happen to direct adaptation of the business model towards sustainable competitiveness. Formulation of mature solutions is supported by inventive problem solving tools. The significance of the directed innovation approach is demonstrated in a case study dealing with business model innovation of a software company.

Control of crystallite orientation and size in Fe and FeCo nanoneedles

International Nuclear Information System (INIS)

Mendoza-Reséndez, Raquel; Luna, Carlos; Diaz Barriga-Castro, Enrique; Bonville, Pierre; Serna, Carlos J

2012-01-01

Uniform magnetic nanoneedles have been prepared by hydrogen reduction of elongated nanoarchitectures. These precursors are as-prepared or cobalt-coated aggregates of highly oriented haematite nanocrystals (∼5 nm). The final materials are flattened nanoneedles formed by chains of assembled Fe or FeCo single-domain nanocrystals. The microstructural properties of such nanoneedles were tailored using renewed and improved synthetic strategies. In this fashion, the needle elongation and composition, the crystallite size (from 15 up to 30 nm), the nanocrystal orientation (with the 〈110〉 or 〈001〉 directions roughly along the long axis of the nanoneedle) and their type of arrangement (single chains, frustrated double chains and double chains) were controlled by modifying the reduction time, the axial ratio of the precursor haematite and the presence of additional coatings of aluminum or yttrium compounds. The values of the coercivity H C found for these nanoneedles are compared with the values predicted by the chain of spheres model assuming a symmetric fanning mechanism for magnetization reversal. (paper)

The behaviour of concrete at high temperatures and triaxial stress - FE model based on the concrete structure; Betonverhalten bei hohen Temperaturen und triaxialer Beanspruchung - FE-Modell auf der Basis der Betonstruktur

Energy Technology Data Exchange (ETDEWEB)

Ameler, J.

1997-12-31

In this work, an analytical material model was developed, based on the finite element (FE) method, with which the material behaviour of a normal quartzite concrete under temperature stress can be described. Starting from natural fires, the short term area and temperatures between the normal temperature and about 800 C are of special interest. Altogether, it was found that important processes reducing the strength, which occur in high temperature stresses of concrete, can be directly traced back to the additive or the mortar phase, while others are due to the interaction between the two partners. In this attempted model, the compound material concrete is therefore regarded as a system consisting of two components, the additive and the mortar matrix. The mortar matrix is defined as the part consisting of the cement, the water and the fine proportion of the additive (diameter{<=}4 mm). (orig./MM) [Deutsch] In der vorliegenden Arbeit wurde ein analytisches Werkstoffmodell auf der Basis der FE-Methode entwickelt, mit dem das Werkstoffverhalten eines quarzitischen Normalbetons unter einer Temperaturbeanspruchung beschrieben werden kann. Ausgehend vom natuerlichen Brandgeschehen, interessieren besonders der Kurzzeitbereich und Temperaturen zwischen Normaltemperatur und ca. 800 C. In der Summe zeichnet sich ab, dass wesentliche festigkeitsmindernde Prozesse, die sich bei einer Hochtemperaturbeanspruchung von Beton abspielen, direkt dem Zuschlag bzw. der Moertelphase zugeordnet werden koennen, waehrend andere auf die Interaktion zwischen den beiden Partnern zurueckzufuehren sind. Im vorliegenden Modellansatz wird der Verbundwerkstoff Beton deshalb als ein aus zwei Komponenten bestehendes System betrachtet, dem Zuschlag und der Moertelmatrix. Die Moertelmatrix wird als der aus dem Zement, dem Wasser und dem Feinanteil des Zuschlags (Durchmesser{<=}4 mm) zusammengesetzte Teil definiert. (orig./MM)

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

International Nuclear Information System (INIS)

Bhattacharya, Arunodaya

2014-01-01

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

Prediction of powerplant vibration using FRF data of FE model; Dentatsu kansu wo mochiita power plant shindo yosoku

Energy Technology Data Exchange (ETDEWEB)

Suzuki, T; Tsukahara, M; Sakaguchi, M; Takahashi, Y [Honda R and D Co. Ltd., Tokyo (Japan)

1997-10-01

For the purpose of shortening the development period, the estimation of powerplant vibration has become more important in the early design stage, and eigenvalue analysis by FEM is commonly used to solve this problem. Eigenvalue Analysis cannot directly predict vibration levels under running conditions that affect the durability of each component and the vibration of a car body. This paper presents a new approach using FRF data from FE models for accurate prediction of engine vibration under running conditions. By applying this approach to an in-line four cylinder engine, the predicted vibration is reasonably comparable with experimental results. 3 refs., 8 figs.

Simultaneous reduction and adsorption for immobilization of uranium from aqueous solution by nano-flake Fe-SC

Energy Technology Data Exchange (ETDEWEB)

Kong, Lingjun, E-mail: kongl_jun@163.com [School of Environmental Science and Engineering, Guangzhou University, Guangzhou, 510275 (China); Guangdong Provincial Key Laboratory of radioactive contamination control and resources, Guangzhou University, Guangzhou, 510275 (China); Guangdong Provincial Key Laboratory of Environmental Pollution Control and Remediation Technology, Sun Yat-sen University, Guangzhou, 510275 (China); Zhu, Yuting; Wang, Min; Li, Zhixuan; Tan, Zhicong; Xu, Ruibin; Tang, Hongmei; Chang, Xiangyang [School of Environmental Science and Engineering, Guangzhou University, Guangzhou, 510275 (China); Guangdong Provincial Key Laboratory of radioactive contamination control and resources, Guangzhou University, Guangzhou, 510275 (China); Xiong, Ya [Guangdong Provincial Key Laboratory of Environmental Pollution Control and Remediation Technology, Sun Yat-sen University, Guangzhou, 510275 (China); Chen, Diyun, E-mail: cdy@gzhu.edu.cn [School of Environmental Science and Engineering, Guangzhou University, Guangzhou, 510275 (China); Guangdong Provincial Key Laboratory of radioactive contamination control and resources, Guangzhou University, Guangzhou, 510275 (China)

2016-12-15

Uranium containing radioactive wastewater is seriously hazardous to the natural environment if it is being discharged directly. Herein, nano-flake like Fe loaded sludge carbon (Fe-SC) is synthesized by carbothermal process from Fe-rich sludge waste and applied in the immobilization of uranium in aqueous. Batch isotherm and kinetic adsorption experiments are adopted to investigate the adsorption behavior of Fe-SC to uranium in aqueous. XPS analyses were conducted to evaluate the immobilized mechanism. It was found that the carbonized temperature played significant role in the characteristics and immobilization ability of the resulted Fe-SC. The Fe-SC-800 carbonized at 800 °C takes more advantageous ability in immobilization of uranium from aqueous than the commercial available AC and powder zero valent iron. The adsorption behavior could be fitted well with the Langmuir isotherm adsorption model and pseudo-second order model. The equilibrium adsorption amount and rate for Fe-SC-800 is high to 148.99 mg g{sup -1} and 0.015 g mg{sup -1} min{sup -1}, respectively. Both reductive precipitation and physical adsorption are the main mechanisms of immobilization of uranium from aqueous by Fe-SC-800.

The microscopic model of BiFeO3

Science.gov (United States)

Fishman, R. S.

2018-05-01

Many years and great effort have been spent constructing the microscopic model for the room temperature multiferroic BiFeO3. However, earlier models implicitly assumed that the cycloidal wavevector q was confined to one of the three-fold symmetric axes in the hexagonal plane normal to the electric polarization. Because recent measurements indicate that q can be rotated by a magnetic field, it is essential to properly treat the anisotropy that confines q at low fields. We propose that the anisotropy energy -K3S6sin6 θ cos 6 ϕ confines the wavevectors q to the three-fold axis ϕ = 0 and ± 2 π / 3 within the hexagonal plane with θ = π / 2 .

Direct Iron Coating onto Nd-Fe-B Powder by Thermal Decomposition of Iron Pentacarbonyl

International Nuclear Information System (INIS)

Yamamuro, S; Okano, M; Tanaka, T; Sumiyama, K; Nozawa, N; Nishiuchi, T; Hirosawa, S; Ohkubo, T

2011-01-01

Iron-coated Nd-Fe-B composite powder was prepared by thermal decomposition of iron pentacarbonyl in an inert organic solvent in the presence of alkylamine. Though this method is based on a modified solution-phase process to synthesize highly size-controlled iron nanoparticles, it is in turn featured by a suppressed formation of iron nanoparticles to achieve an efficient iron coating solely onto the surfaces of rare-earth magnet powder. The Nd-Fe-B magnetic powder was successfully coated by iron shells whose thicknesses were of the order of submicrometer to micrometer, being tuneable by the amount of initially loaded iron pentacarbonyl in a reaction flask. The amount of the coated iron reached to more than 10 wt.% of the initial Nd-Fe-B magnetic powder, which is practically sufficient to fabricate Nd-Fe-B/α-Fe nanocomposite permanent magnets.

Numerical Model and Analysis of Peak Temperature Reduction in LiFePO4 Battery Packs Using Phase Change Materials

DEFF Research Database (Denmark)

Coman, Paul Tiberiu; Veje, Christian

2013-01-01

Numerical model and analysis of peak temperature reduction in LiFePO4 battery packs using phase change materials......Numerical model and analysis of peak temperature reduction in LiFePO4 battery packs using phase change materials...

Kinetic Model of LiFePO4 Formation Using Non-Isothermal Thermogravimetric Analysis

Directory of Open Access Journals (Sweden)

Abdul Halim

2014-03-01

Full Text Available The formation reaction of LiFePO4 from decomposition of precursors LiOH, FeSO4.7H2O and (NH42HPO4 with mol ratio of Li:Fe:P=1:1:1 was investigated. The experiment was carried out by thermogravimetric differential thermal analysis (TG-DTA method using nitrogen as atmosfer at a constant heating rate to obtain kinetic constant parameters. Several heating rates were selected, there are 5, 7, 10, 15, 17.5, 22.5 and 25 °C/min. Activation energy, pre-exponential factor and reaction order were taken using Kissinger method and obtained respectively 56.086 kJ/mol, 6.95×108 min-1, and 1.058. Based on fitting result between reaction model and experiment were obtained that reaction obeyed the three dimension diffusion model. © 2014 BCREC UNDIP. All rights reservedReceived: 19th September 2013; Revised: 9th December 2013; Accepted: 23rd January 2014 [How to Cite: Halim, A., Widiyastuti, W., Setyawan, H., Winardi, S. (2014. Kinetic of LiFePO4 For-mation Using Non-isothermal Thermogravimetric Analysis. Bulletin of Chemical Reaction Engineering & Catalysis, 9 (1: 60-65. (doi:10.9767/bcrec.9.1.5508.60-65][Permalink/DOI: http://dx.doi.org/10.9767/bcrec.9.1.5508.60-65] 

Thermodynamic Modelling of Fe-Cr-Ni-Spinel Formation at the Light-Water Reactor Conditions

International Nuclear Information System (INIS)

Kurepin, V. A.; Kulik, D. A.; Hitpold, A.; Nicolet, M.

2002-03-01

In the light water reactors (LWR), the neutron activation and transport of corrosion products is of concern in the context of minimizing the radiation doses received by the personnel during maintenance works. A practically useful model for transport and deposition of the stainless steel corrosion products in LWR can only be based on an improved understanding of chemical processes, in particular, on the attainment of equilibrium in this hydrothermal system, which can be described by means of a thermodynamic solid-solution -aqueous-solution (SSAS) model. In this contribution, a new thermodynamic model for a Fe-Cr-Ni multi-component spinel solid solutions was developed that considers thermodynamic consequences of cation interactions in both spinel sub-Iattices. The obtained standard thermodynamic properties of two ferrite and two chromite end-members and their mixing parameters at 90 bar pressure and 290 *c temperature predict a large miscibility gap between (Fe,Ni) chromite and (Fe,Ni) ferrite phases. Together with the SUPCRT92-98 thermo- dynamic database for aqueous species, the 'spinel' thermodynamic dataset was applied to modeling oxidation of austenitic stainless steel in hydrothermal water at 290*C and 90 bar using the Gibbs energy minimization (GEM) algorithm, implemented in the GEMS-PSI code. Firstly, the equilibrium compositions of steel oxidation products were modelIed as function of oxygen fugacity .fO 2 by incremental additions of O 2 in H 2 O-free system Cr-Fe- Ni-O. Secondly, oxidation of corrosion products in the Fe-Cr-Ni-O-H aquatic system was modelIed at different initial solid/water ratios. It is demonstrated that in the transition region from hydrogen regime to oxygen regime, the most significant changes in composition of two spinel-oxide phases (chromite and ferrite) and hematite must take place. Under more reduced conditions, the Fe-rich ferrite (magnetite) and Ni-poor chromite phases co-exist at equilibrium with a metal Ni phase, maintaining

Thermodynamic Modelling of Fe-Cr-Ni-Spinel Formation at the Light-Water Reactor Conditions

Energy Technology Data Exchange (ETDEWEB)

Kurepin, V.A.; Kulik, D.A.; Hitpold, A.; Nicolet, M

2002-03-01

In the light water reactors (LWR), the neutron activation and transport of corrosion products is of concern in the context of minimizing the radiation doses received by the personnel during maintenance works. A practically useful model for transport and deposition of the stainless steel corrosion products in LWR can only be based on an improved understanding of chemical processes, in particular, on the attainment of equilibrium in this hydrothermal system, which can be described by means of a thermodynamic solid-solution -aqueous-solution (SSAS) model. In this contribution, a new thermodynamic model for a Fe-Cr-Ni multi-component spinel solid solutions was developed that considers thermodynamic consequences of cation interactions in both spinel sub-Iattices. The obtained standard thermodynamic properties of two ferrite and two chromite end-members and their mixing parameters at 90 bar pressure and 290 *c temperature predict a large miscibility gap between (Fe,Ni) chromite and (Fe,Ni) ferrite phases. Together with the SUPCRT92-98 thermo- dynamic database for aqueous species, the 'spinel' thermodynamic dataset was applied to modeling oxidation of austenitic stainless steel in hydrothermal water at 290*C and 90 bar using the Gibbs energy minimization (GEM) algorithm, implemented in the GEMS-PSI code. Firstly, the equilibrium compositions of steel oxidation products were modelIed as function of oxygen fugacity .fO{sub 2} by incremental additions of O{sub 2} in H{sub 2}O-free system Cr-Fe- Ni-O. Secondly, oxidation of corrosion products in the Fe-Cr-Ni-O-H aquatic system was modelIed at different initial solid/water ratios. It is demonstrated that in the transition region from hydrogen regime to oxygen regime, the most significant changes in composition of two spinel-oxide phases (chromite and ferrite) and hematite must take place. Under more reduced conditions, the Fe-rich ferrite (magnetite) and Ni-poor chromite phases co-exist at equilibrium with a metal Ni

Ordering phenomena in FeCo-films and Fe/Cr-multilayers: an X-ray and neutron scattering study

Energy Technology Data Exchange (ETDEWEB)

Nickel, B.

2001-07-01

The following topics are covered: critical phenomena in thin films, critical adsorption, finite size scaling, FeCo Ising model, kinematical scattering theory for thin films, FeCo thin films, growth and characterisation of single crystal FeCo thin films, X-ray study of ordering in FeCo films, antiferromagnetic coupling in Fe/Cr multilayers, neutron scattering on Fe/Cr multilayers (WL)

In situ study on the formation of FeTe

DEFF Research Database (Denmark)

Grivel, Jean-Claude; Wulff, Anders Christian; Yue, Zhao

2011-01-01

The formation of the FeTe compound from a mixture of Fe and Te powders was studied in situ by means of high-energy synchrotron X-ray diffraction. FeTe does not form directly from the starting elements; instead, FeTe2 forms as an intermediate product. During a 2 °C/min heating ramp, Te first reacts...

Spectral distribution of Fe2+ photoionization cross section in InP:Fe

International Nuclear Information System (INIS)

Iikawa, F.

1985-01-01

Measurements of Fe 2+ ( 5 E) photoionization cross section in InP at 80 0 K, using constant current photoconductivity technique, were done. The spectrum presents a threshold energy of ∼ 0,65 eV due to the transition from Fe 2+ charge state, in the ground state, to Fe 3+ with an electron emission for the minimum conduction band. In the measurement of photoluminescence at ∼ 2 0 K, a wide emission of Fe complexe with the strong lattice interaction. In order to analyse the experimental data of Fe 2+ cross section in InP, a theoretical model was used. (M.C.K.) [pt

Gibbs energy modelling of the driving forces and calculation of the fcc/hcp martensitic transformation temperatures in Fe-Mn and Fe-Mn-Si alloys

International Nuclear Information System (INIS)

Cotes, S.; Fernandez Guillermet, A.; Sade, M.

1999-01-01

Very recent, accurate dilatometric measurements of the fcc hcp martensitic transformation (MT) temperatures are used to develop a new thermodynamic description of the fcc and hcp phases in the Fe-Mn-Si system, based on phenomenological models for the Gibbs energy function. The composition dependence of the driving forces for the fcc→hcp and the hcp→fcc MTs is established. Detailed calculations of the MT temperatures are reported, which are used to investigate the systematic effects of Si additions upon the MT temperatures of Fe-Mn alloys. A critical comparison with one of the most recent thermodynamic analyses of the Fe-Mn-Si system, which is due to Forsberg and Agren, is also presented. (orig.)

Coercivity Recovery Effect of Sm-Fe-Cu-Al Alloy on Sm2Fe17N3 Magnet

Science.gov (United States)

Otogawa, Kohei; Asahi, Toru; Jinno, Miho; Yamaguchi, Wataru; Takagi, Kenta; Kwon, Hansang

2018-03-01

The potential of a Sm-Fe-Cu-Al binder for improvement of the magnetic properties of Sm2Fe17N3 was examined. Transmission electron microscope (TEM) observation of a Sm-Fe-Cu-Al alloy-bonded Sm2Fe17N3 magnet which showed high coercivity revealed that the Sm-Fe-Cu-Al alloy had an effect of removing the surface oxide layer of the Sm2 Fe17N3 grains. However, the Sm-Fe-Cu-Al binder was contaminated by carbon and nitrogen, which originated from the organic solvent used as the milling medium during pulverization. To prevent carbon and nitrogen contamination, the Sm-Fe- Cu-Al alloy was added directly on the surface of the Sm2Fe17N3 grains by sputtering. Comparing the recovered coercivity per unit amount of the added binder the uncontaminated binder-coated sample had a higher coercivity recovery effect than the milled binder-added sample. These results suggested that sufficient addition of the contamination-free Sm-Fe-Cu-Al binder has the possibility to reduce the amount of binder necessary to produce a high coercive Sm2Fe17N3 magnet.

Simulation of radiation damage in Fe and Fe-Cr

International Nuclear Information System (INIS)

Lagerstedt, Christina

2005-11-01

Steel is an important structural material in nuclear reactors used for example in pressure vessels and fast reactor cladding. In reactor environments it has been observed that ferritic steels are more resistant to swelling than the austenitic steels typically used. Much effort has been put into developing basic models of FeCr alloys which can serve as model alloys for describing ferritic steels. As a result, a number of interatomic potentials for Fe and FeCr alloys exist today. For the work in this thesis, basic material properties coming from experiments or ab initio calculations were used to fit interatomic potentials for Fe, Cr and FeCr implementing both the embedded atom method and the Finnis-Sinclair formalisms. The potentials were then validated by molecular dynamic calculations of material properties such as defect formation energies, migration energies and thermal expansion. Further studies of potential performance were carried out in simulations of radiation damage cascades and thermal aging. The influence of the interatomic potential on the primary defect state in materials under irradiation was analyzed in a study comparing results obtained using four different potentials. The objective of the study was to find correlations between potential properties and the primary damage state produced in simulations of displacement cascades. The defect evolution and clustering during different cascade stages were also investigated to try to gain a better understanding of these processes

The catalytic ozonization of model lignin compounds in the presence of Fe(III) ions

Science.gov (United States)

Ben'ko, E. M.; Mukovnya, A. V.; Lunin, V. V.

2007-05-01

The ozonization of several model lignin compounds (guaiacol, 2,6-dimethoxyphenol, phenol, and vanillin) was studied in acid media in the presence of iron(III) ions. It was found that Fe3+ did not influence the initial rate of the reactions between model phenols and ozone but accelerated the oxidation of intermediate ozonolysis products. The metal concentration dependences of the total ozone consumption and effective rate constants of catalytic reaction stages were determined. Data on reactions in the presence of oxalic acid as a competing chelate ligand showed that complex formation with Fe3+ was the principal factor that accelerated the ozonolysis of model phenols at the stage of the oxidation of carboxylic dibasic acids and C2 aldehydes formed as intermediate products.

Impact of lattice strain on the tunnel magnetoresistance in Fe/insulator/Fe and Fe/insulator/La0.67Sr0.33MnO3 magnetic tunnel junctions

KAUST Repository

Useinov, Arthur

2013-08-19

The objective of this work is to describe the tunnel electron current in single-barrier magnetic tunnel junctions within an approach that goes beyond the single-band transport model. We propose a ballistic multichannel electron transport model that can explain the influence of in-plane lattice strain on the tunnel magnetoresistance as well as the asymmetric voltage behavior. We consider as an example single-crystal magnetic Fe(110) electrodes for Fe/insulator/Fe and Fe/insulator/La0.67Sr0.33MnO3 tunnel junctions, where the electronic band structures of Fe and La0.67Sr0.33MnO3 are derived by ab initio calculations.

Impact of lattice strain on the tunnel magnetoresistance in Fe/insulator/Fe and Fe/insulator/La0.67Sr0.33MnO3 magnetic tunnel junctions

KAUST Repository

Useinov, Arthur; Saeed, Yasir; Schwingenschlö gl, Udo; Singh, Nirpendra; Useinov, N.

2013-01-01

The objective of this work is to describe the tunnel electron current in single-barrier magnetic tunnel junctions within an approach that goes beyond the single-band transport model. We propose a ballistic multichannel electron transport model that can explain the influence of in-plane lattice strain on the tunnel magnetoresistance as well as the asymmetric voltage behavior. We consider as an example single-crystal magnetic Fe(110) electrodes for Fe/insulator/Fe and Fe/insulator/La0.67Sr0.33MnO3 tunnel junctions, where the electronic band structures of Fe and La0.67Sr0.33MnO3 are derived by ab initio calculations.

Modelling of radiation induced segregation in austenitic Fe alloys at the atomistic level

International Nuclear Information System (INIS)

Piochaud, Jean-Baptiste

2013-01-01

In pressurized water reactors, under irradiation internal structures are subject of irradiation assisted stress corrosion cracking which is influenced by radiation induced segregation (RIS). In this work RIS of 316 stainless steels is modelled considering a model ternary Fe-10Ni-20Cr alloy. For this purpose we have built an Fe-Ni-Cr pair interaction model to simulate RIS at the atomistic level using an atomistic kinetic Monte Carlo approach. The pair interactions have been deduced from density functional theory (DFT) data available in the pure fcc systems but also from DFT calculations we have performed in the Fe-10Ni-20Cr target alloy. Point defect formation energies were calculated and found to depend strongly on the local environment of the defect. As a consequence, a rather good estimation of these energies can be obtained from the knowledge of the number and respective positions of the Ni and Cr atoms in the vicinity of the defect. This work shows that a model based only on interaction parameters between elements positioned in perfect lattice sites (solute atoms and vacancy) cannot capture alone both the thermodynamic and the kinetic aspect of RIS. A more accurate of estimating the barriers encountered by the diffusing species is required than the one used in our model, which has to depend on the saddle point environment. This study therefore shows thus the need to estimate point defect migration energies using the DFT approach to calibrate a model that can be used in the framework of atomic kinetic Monte Carlo simulations. We also found that the reproduction by our pair interaction model of DFT data for the self-interstitial atoms was found to be incompatible with the modelling of RIS under electron irradiation. (author)

Biogeochemical speciation of Fe in ocean water

NARCIS (Netherlands)

Hiemstra, T.; Riemsdijk, van W.H.

2006-01-01

The biogeochemical speciation of Fe in seawater has been evaluated using the consistent Non-Ideal Competitive Adsorption model (NICA¿Donnan model). Two types of data sets were used, i.e. Fe-hydroxide solubility data and competitive ligand equilibration/cathodic stripping voltammetry (CLE/CSV) Fe

Simultaneous influence of gas mixture composition and process temperature on Fe2O3->FeO reduction kinetics: neural network modeling

Directory of Open Access Journals (Sweden)

K. Piotrowski

2005-09-01

Full Text Available The kinetics of Fe2O3->FeO reaction was investigated. The thermogravimetric (TGA data covered the reduction of hematite both by pure species (nitrogen diluted CO or H2 and by their mixture. The conventional analysis has indicated that initially the reduction of hematite is a complex, surface controlled process, however once a thin layer of lower oxidation state iron oxides (magnetite, wüstite is formed on the surface, it changes to diffusion control. Artificial Neural Network (ANN has proved to be a convenient tool for modeling of this complex, heterogeneous reaction runs within the both (kinetic and diffusion regions, correctly considering influence of temperature and gas composition effects and their complex interactions. ANN's model shows the capability to mimic some extreme (minimum of the reaction rate within the determined temperature window, while the Arrhenius dependency is of limited use.

Fe and Mn Transport and Settling Modelling in the Upper Course of the Lerma River

Directory of Open Access Journals (Sweden)

García-Aragón Juan Antonio

2013-06-01

Full Text Available A metal transport and deposition model together with concentration measurements of Fe and Mn was developed in the Upper Course of the Lerma River, Mexico State. The hydraulic sections of 27.9 km of the Lerma River were measured in the field in order to supply the numerical model. A general mass balance equation considering full mixing in selected reaches of the Lerma River was developed and solved using the finite-difference method. At the same time a sampling campaign of water and sediment allowed us to obtain Fe and Mn concentrations in each phase. Metal concentrations were obtained by Energy Dispersive X-Ray Fluorescence Method (EDXRF. Partition coefficients for water and suspended sediment and for water and deposited sediment were calculated. Well defined periods and areas of deposition of Fe and Mn were obtained by the transport model and the spatial variation of the partition coefficients agree with the pattern obtained in the simulation. It is concluded that the current practice of constant values of the partition coefficients could not be used in modelling transport and deposition of metals if we are dealing with hydrologic extreme events and river sediment deposition areas.

Precision Glass Molding: Validation of an FE Model for Thermo-Mechanical Simulation

DEFF Research Database (Denmark)

Sarhadi, Ali; Hattel, Jesper Henri; Hansen, Hans Nørgaard

2014-01-01

glass molding process including heating, pressing, and cooling stages. Temperature- dependent viscoelastic and structural relaxation behavior of the glass material are implemented through a FORTRAN material subroutine (UMAT) into the commercial FEM program ABAQUS, and the FE model is validated...

Effects of Fe nanoparticles on bacterial growth and biosurfactant production

International Nuclear Information System (INIS)

Liu Jia; Vipulanandan, Cumaraswamy; Cooper, Tim F.; Vipulanandan, Geethanjali

2013-01-01

Environmental conditions can have a major impact on bacterial growth and production of secondary products. In this study, the effect of different concentrations of Fe nanoparticles on the growth of Serratia sp. and on its production of a specific biosurfactant was investigated. The Fe nanoparticles were produced using the foam method, and the needle-shaped nanoparticles were about 30 nm in diameter. It was found that Fe nanoparticles can have either a positive or a negative impact on the bacterial growth and biosurfactant production, depending on their concentration. At 1 mg/L of Fe nanoparticle concentration the bacterial growth increased by 57 % and biosurfactant production increased by 63 %. When the Fe nanoparticle concentration was increased to 1 g/L, the bacterial growth decreased by 77 % and biosurfactant activity was undetectable. The biosurfactant itself was not directly affected by Fe nanoparticles over the range of concentrations studied, indicating that the observed changes in biosurfactant activity resulted indirectly from the effect of nanoparticles on the bacteria. These negative effects with nanoparticle exposures were temporary, demonstrated by the restoration of biosurfactant activity when the bacteria initially exposed to Fe nanoparticles were allowed to regrow in the absence of nanoparticles. Finally, the kinetics of bacterial growth and biosurfactant production were modeled. The model’s predictions agreed with the experimental results.

Order by Quenched Disorder in the Model Triangular Antiferromagnet RbFe (MoO4 )2

Science.gov (United States)

Smirnov, A. I.; Soldatov, T. A.; Petrenko, O. A.; Takata, A.; Kida, T.; Hagiwara, M.; Shapiro, A. Ya.; Zhitomirsky, M. E.

2017-07-01

We observe a disappearance of the 1 /3 magnetization plateau and a striking change of the magnetic configuration under a moderate doping of the model triangular antiferromagnet RbFe (MoO4 )2 . The reason is an effective lifting of degeneracy of mean-field ground states by a random potential of impurities, which compensates, in the low-temperature limit, the fluctuation contribution to free energy. These results provide a direct experimental confirmation of the fluctuation origin of the ground state in a real frustrated system. The change of the ground state to a least collinear configuration reveals an effective positive biquadratic exchange provided by the structural disorder. On heating, doped samples regain the structure of a pure compound, thus allowing for an investigation of the remarkable competition between thermal and structural disorder.

Modeling the SEI-formation on graphite electrodes in liFePO4 batteries

NARCIS (Netherlands)

Li, D.; Danilov, D.L.; Zhang, Zhongru; Chen, H.; Yang, Y.; Notten, P.H.L.

2015-01-01

An advanced model is proposed, describing the capacity losses of C6/LiFePO4 batteries under storage and cycling conditions. These capacity losses are attributed to the growth of a Solid Electrolyte Interface (SEI) at the surface of graphite particles in the negative electrode. The model assumes the

Fe65 is required for Tip60-directed histone H4 acetylation at DNA strand breaks

Science.gov (United States)

Stante, Maria; Minopoli, Giuseppina; Passaro, Fabiana; Raia, Maddalena; Vecchio, Luigi Del; Russo, Tommaso

2009-01-01

Fe65 is a binding partner of the Alzheimer's β-amyloid precursor protein APP. The possible involvement of this protein in the cellular response to DNA damage was suggested by the observation that Fe65 null mice are more sensitive to genotoxic stress than WT counterpart. Fe65 associated with chromatin under basal conditions and its involvement in DNA damage repair requires this association. A known partner of Fe65 is the histone acetyltransferase Tip60. Considering the crucial role of Tip60 in DNA repair, we explored the hypothesis that the phenotype of Fe65 null cells depended on its interaction with Tip60. We demonstrated that Fe65 knockdown impaired recruitment of Tip60-TRRAP complex to DNA double strand breaks and decreased histone H4 acetylation. Accordingly, the efficiency of DNA repair was decreased upon Fe65 suppression. To explore whether APP has a role in this mechanism, we analyzed a Fe65 mutant unable to bind to APP. This mutant failed to rescue the phenotypes of Fe65 null cells; furthermore, APP/APLP2 suppression results in the impairment of recruitment of Tip60-TRRAP complex to DNA double strand breaks, decreased histone H4 acetylation and repair efficiency. On these bases, we propose that Fe65 and its interaction with APP play an important role in the response to DNA damage by assisting the recruitment of Tip60-TRRAP to DNA damage sites. PMID:19282473

Magnetocrystalline anisotropy and magnetic domain structure of ErFe11Ti and HoFe11Ti compounds

International Nuclear Information System (INIS)

Pastushenkov, Yury G.; Skokov, Konstantin P.; Skourski, Yury; Lebedeva, Ludmila; Ivanova, Tatyana; Grushichev, Anton; Mueller, Karl-Hartmut

2006-01-01

Tetragonal ThMn 12 -type single crystalline ErFe 11 Ti and HoFe 11 Ti samples have been investigated by magnetization measurements and by observations of the magnetic domain structure at various temperatures between 10 and 300K. The magnetic structure of ErFe 11 Ti changes from room temperature 'easy axis' (c-axis) type to conical at spin-reorientation temperature T SR =50K. The HoFe 11 Ti has a metastable anisotropy energy minimum in the a-direction at T<40K. It leads to a first-order magnetization process detected by magnetization measurements along the a-axis in this temperature region

Electrostatic interactions for directed assembly of high performance nanostructured energetic materials of Al/Fe{sub 2}O{sub 3}/multi-walled carbon nanotube (MWCNT)

Energy Technology Data Exchange (ETDEWEB)

Zhang, Tianfu; Ma, Zhuang; Li, Guoping; Wang, Zhen; Zhao, Benbo; Luo, Yunjun, E-mail: yjluo@bit.edu.cn

2016-05-15

Electrostatic self-assembly in organic solvent without intensively oxidative or corrosive environments, was adopted to prepare Al/Fe{sub 2}O{sub 3}/MWCNT nanostructured energetic materials as an energy generating material. The negatively charged MWCNT was used as a glue-like agent to direct the self-assembly of the well dispersed positively charged Al (fuel) and Fe{sub 2}O{sub 3} (oxide) nanoparticles. This spontaneous assembly method without any surfactant chemistry or other chemical and biological moieties decreased the aggregation of the same nanoparticles largely, moreover, the poor interfacial contact between the Al (fuel) and Fe{sub 2}O{sub 3} (oxide) nanoparticles was improved significantly, which was the key characteristic of high performance nanostructured energetic materials. In addition, the assembly process was confirmed as Diffusion-Limited Aggregation. The assembled Al/Fe{sub 2}O{sub 3}/MWCNT nanostructured energetic materials showed excellent performance with heat release of 2400 J/g, peak pressure of 0.42 MPa and pressurization rate of 105.71 MPa/s, superior to that in the control group Al/Fe{sub 2}O{sub 3} nanostructured energetic materials prepared by sonication with heat release of 1326 J/g, peak pressure of 0.19 MPa and pressurization rate of 33.33 MPa/s. Therefore, the approach, which is facile, opens a promising route to the high performance nanostructured energetic materials. - Graphical abstract: The negatively charged MWCNT was used as a glue-like agent to direct the self-assembly of the well dispersed positively charged Al (fuel) and Fe{sub 2}O{sub 3} (oxide) nanoparticles. - Highlights: • A facile spontaneous electrostatic assembly strategy without surfactant was adopted. • The fuels and oxidizers assembled into densely packed nanostructured composites. • The assembled nanostructured energetic materials have excellent performance. • This high performance energetic material can be scaled up for practical application. • This

2:1 Charge disproportionation in perovskite-structure oxide La{sub 1/3}Ca{sub 2/3}FeO{sub 3} with unusually-high-valence Fe{sup 3.67+}

Energy Technology Data Exchange (ETDEWEB)

Guo, Haichuan; Hosaka, Yoshiteru; Seki, Hayato; Saito, Takashi; Ichikawa, Noriya [Institute for Chemical Research, Kyoto University, Uji, Kyoto 611-0011 (Japan); Shimakawa, Yuichi, E-mail: shimak@scl.kyoto-u.ac.jp [Institute for Chemical Research, Kyoto University, Uji, Kyoto 611-0011 (Japan); Integrated Research Consortium on Chemical Sciences, Uji, Kyoto 611-0011 (Japan)

2017-02-15

La{sub 1/3}Ca{sub 2/3}FeO{sub 3} with unusually-high-valence Fe{sup 3.67+} was synthesized at a high pressure and high temperature. The compound crystallizes in a √2a×2a×√2a perovskite cell in which the La and Ca ions at the A site are disordered. At 217 K the Fe{sup 3.67+} shows charge disproportionation to Fe{sup 3+} and Fe{sup 5+} in a ratio of 2:1, and this disproportionation is accompanied by transitions in magnetic and transport properties. The charge-disproportionated Fe{sup 3+} and Fe{sup 5+} are arranged along the <111> direction of the cubic perovskite cell. The local electronic and magnetic environments of Fe in La{sub 1/3}Ca{sub 2/3}FeO{sub 3} are quite similar to those of Fe in La{sub 1/3}Sr{sub 2/3}FeO{sub 3}, and the 2:1 charge disproportionation pattern of Fe{sup 3+} and Fe{sup 5+} in La{sub 1/3}Ca{sub 2/3}FeO{sub 3} is also the same as that in La{sub 1/3}Sr{sub 2/3}FeO{sub 3}. - Graphical abstract: The perovskite-structure oxide La{sub 1/3}Ca{sub 2/3}FeO{sub 3} with unusually-high-valence Fe{sup 3.67+} shows charge disproportionation to Fe{sup 3+} and Fe{sup 5+} in a ratio of 2:1, and the charge-disproportionated Fe{sup 3+} and Fe{sup 5+} are arranged along the <111> direction of the cubic perovskite cell. - Highlights: • La{sub 1/3}Ca{sub 2/3}FeO{sub 3} with unusually-high-valence Fe{sup 3.67+} was synthesized at a high pressure and high temperature. • At 217 K the Fe{sup 3.67+} shows charge disproportionation (CD) to Fe{sup 3+} and Fe{sup 5+} in a ratio of 2:1. • The charge-disproportionated Fe{sup 3+} and Fe{sup 5+} are arranged along the <111> direction of the cubic perovskite cell. • The disproportionation is accompanied by transitions in magnetic and transport properties.

Spin-waves in Antiferromagnetic Single-crystal LiFePO4

International Nuclear Information System (INIS)

Li, Jiying; Garlea, Vasile O.; Zarestky, Jarel; Vaknin, D.

2006-01-01

Spin-wave dispersions in the antiferromagnetic state of single-crystal LiFePO 4 were determined by inelastic neutron scattering measurements. The dispersion curves measured from the (0,1,0) reflection along both a* and b* reciprocal-space directions reflect the anisotropic coupling of the layered Fe 2+ (S=2) spin system. The spin-wave dispersion curves were theoretically modeled using linear spin-wave theory by including in the spin Hamiltonian in-plane nearest- and next-nearest-neighbor interactions (J 1 and J 2 ), inter-plane nearest-neighbor interactions (J(perpendicular)) and a single-ion anisotropy (D). A weak (0,1,0) magnetic peak was observed in elastic neutron scattering studies of the same crystal indicating that the ground state of the staggered iron moments is not along the (0,1,0) direction, as previously reported from polycrystalline samples studies, but slightly rotated away from this axis.

[Degradation of m-Cresol with Fe-MCM-41 in Catalytic Ozonation].

Science.gov (United States)

Sun, Wen-jing; Wang, Ya-min; Wei, Huang-zhao; Wang, Sen; Li, Xu-ning; Li, Jing-mei; Sun, Cheng-lin; An, Lu-yang

2015-04-01

Fe-MCM-41 was first used for the treatment of m-cresol in catalytic ozonation. The effect of the percentage of Fe dopping mass, catalyst dosage and the natural concentration of substrate on m-cresol conversion and TOC removal were studied. The structural property of Fe-MCM-41 was characterized by X-ray diffraction, temperature-programmed reduction, Mössbauer spectra and BET of catalysts. The results showed that Fe dopping mass had a great effect on the catalytic activity of Fe-MCM-41 in catalytic ozonation and the optimal percentage of dopping mass was 4.4% (wt). The results showed that with Fe dopping mass increase, the degree of crystallinity became weaker, the crystal surface distance reduced, as well as the specific surface area, pore volume and aperture. γ-Fe2O3 was the only form staying on the surface of MCM-41, and the catalyst had good ferromagnetism and stability. Ozonation played a role of both direct oxidation and indirect oxidation in the reaction, approximately the same ratio. Under the experimental condition of the natural pH of model wastewater,using 4.4% (wt) Fe-MCM-41 as catalyst, natural concentration of m-cresol 500 mg x L(-1), catalyst dosage 0.1 g x L(-1) and reaction time 30 min, m-cresol conversion and TOC removal were 100% and 26.8%, respectively.

Research progress in photolectric materials of CuFeS2

Science.gov (United States)

Jing, Mingxing; Li, Jing; Liu, Kegao

2018-03-01

CuFeS2 as a photoelectric material, there are many advantages, such as high optical absorption coefficient, direct gap semiconductor, thermal stability, no photo-recession effect and so on. Because of its low price, abundant reserves and non-toxic, CuFeS2 has attracted extensive attention of scientists.Preparation method of thin film solar cells are included that Electrodeposition, sputtering, thermal evaporation, thermal spraying method, co-reduction method.In this paper, the development of CuFeS2 thin films prepared by co-reduction method and co-reduction method is introduced.In this paper, the structure and development of solar cells, advantages of CuFeS2 as solar cell material, the structure and photoelectric properties and magnetic properties of CuFeS2, preparation process analysis of CuFeS2 thin film, research and development of CuFeS2 in solar cells is included herein. Finally, the development trend of CuFeS2 optoelectronic materials is analyzed and further research directions are proposed.

Mechanism of thermal decomposition of K{sub 2}FeO{sub 4} and BaFeO{sub 4}: A review

Energy Technology Data Exchange (ETDEWEB)

Sharma, Virender K., E-mail: vsharma@sph.tamhsc.edu [Texas A& M University, Department of Environmental and Occupational Health, School of Public Health (United States); Machala, Libor [Palacky University, Regional Centre of Advanced Technologies and Materials, Departments of Experimental Physics and Physical Chemistry, Faculty of Science (Czech Republic)

2016-12-15

This paper presents thermal decomposition of potassium ferrate(VI) (K{sub 2}FeO{sub 4}) and barium ferrate(VI) (BaFeO{sub 4}) in air and nitrogen atmosphere. Mössbauer spectroscopy and nuclear forward scattering (NFS) synchrotron radiation approaches are reviewed to advance understanding of electron-transfer processes involved in reduction of ferrate(VI) to Fe(III) phases. Direct evidences of Fe {sup V} and Fe {sup IV} as intermediate iron species using the applied techniques are given. Thermal decomposition of K{sub 2}FeO{sub 4} involved Fe {sup V}, Fe {sup IV}, and K{sub 3}FeO{sub 3} as intermediate species while BaFeO{sub 3} (i.e. Fe {sup IV}) was the only intermediate species during the decomposition of BaFeO{sub 4}. Nature of ferrite species, formed as final Fe(III) species, of thermal decomposition of K{sub 2}FeO{sub 4} and BaFeO{sub 4} under different conditions are evaluated. Steps of the mechanisms of thermal decomposition of ferrate(VI), which reasonably explained experimental observations of applied approaches in conjunction with thermal and surface techniques, are summarized.

CuFeO2 formation using fused deposition modeling 3D printing and sintering technique

Science.gov (United States)

Salea, A.; Dasaesamoh, A.; Prathumwan, R.; Kongkaew, T.; Subannajui, K.

2017-09-01

CuFeO2 is a metal oxide mineral material which is called delafossite. It can potentially be used as a chemical catalyst, and gas sensing material. There are methods to fabricate CuFeO2 such as chemical synthesis, sintering, sputtering, and chemical vapor deposition. In our work, CuFeO2 is prepared by Fused Deposition Modeling (FDM) 3D printing. The composite filament which composed of Cu and Fe elements is printed in three dimensions, and then sintered and annealed at high temperature to obtain CuFeO2. Suitable polymer blend and maximum percent volume of metal powder are studied. When percent volume of metal powder is increased, melt flow rate of polymer blend is also increased. The most suitable printing condition is reported and the properties of CuFeO2 are observed by Scanning Electron Microscopy, and Dynamic Scanning Calorimeter, X-ray diffraction. As a new method to produce semiconductor, this technique has a potential to allow any scientist or students to design and print a catalyst or sensing material by the most conventional 3D printing machine which is commonly used around the world.

Investigating the mechanism of clofibric acid removal in Fe{sup 0}/H{sub 2}O systems

Energy Technology Data Exchange (ETDEWEB)

Ghauch, Antoine, E-mail: ag23@aub.edu.lb [American University of Beirut, Faculty of Arts and Sciences, Department of Chemistry, P.O. Box 11-0236, Riad El Solh - 1107-2020, Beirut (Lebanon); Abou Assi, Hala; Tuqan, Almuthanna [American University of Beirut, Faculty of Arts and Sciences, Department of Chemistry, P.O. Box 11-0236, Riad El Solh - 1107-2020, Beirut (Lebanon)

2010-04-15

Since the introduction of iron wall technology, the inherent relationship between contaminant removal and iron corrosion has been mostly attributed to electron transfer from the metal body (direct reduction). This thermodynamically founded premise has failed to explain several experimental facts. Recently, a new concept considering adsorption and co-precipitation as fundamental contaminant removal mechanisms was introduced. This consistent concept has faced very skeptic views and necessarily needs experimental validation. The present work was the first independent attempt to validate the new concept using clofibric acid (CLO) as model compound. For this purpose, a powdered Fe{sup 0} material (Fe{sup 0}) was used in CLO removal experiments under various experimental conditions. Additional experiments were performed with plated Fe{sup 0} (mFe{sup 0}: Fe{sup 0}/Pd{sup 0}, Fe{sup 0}/Ni{sup 0}) to support the discussion of removal mechanism. Main investigated experimental variables included: abundance of O{sub 2}, abundance of iron corrosion products (ICPs) and shaking operations. Results corroborated the concept that quantitative contaminant removal in Fe{sup 0}/H{sub 2}O systems occurs within the oxide-film in the vicinity of Fe{sup 0}. Additionally, mixing type and shaking intensity significantly influenced the extent of CLO removal. More importantly, HPLC/MS revealed that the identity of reaction products depends on the extent of iron corrosion or the abundance of ICPs. The investigation of the CLO/Fe{sup 0}/H{sub 2}O system disproved the popular view that direct reduction mediates contaminant removal in the presence of Fe{sup 0}.

Multiscale modeling of the influence of Fe content in a Al-Si-Cu alloy on the size distribution of intermetallic phases and micropores

International Nuclear Information System (INIS)

Wang Junsheng; Lee, Peter D.; Li Mei; Allison, John

2010-01-01

A multiscale model was developed to simulate the formation of Fe-rich intermetallics and pores in quaternary Al-Si-Cu-Fe alloys. At the microscale, the multicomponent diffusion equations were solved for multiphase (liquid-solid-gas) materials via a finite difference framework to predict microstructure formation. A fast and robust decentered plate algorithm was developed to simulate the strong anisotropy of the solid/liquid interfacial energy for the Fe-rich intermetallic phase. The growth of porosity was controlled by local pressure drop due to solidification and interactions with surrounding solid phases, in addition to hydrogen diffusion. The microscale model was implemented as a subroutine in a commercial finite element package, producing a coupled multiscale model. This allows the influence of varying casting conditions on the Fe-rich intermetallics, the pores, and their interactions to be predicted. Synchrotron x-ray tomography experiments were performed to validate the model by comparing the three-dimensional morphology and size distribution of Fe-rich intermetallics as a function of Fe content. Large platelike Fe-rich β intermetallics were successfully simulated by the multiscale model and their influence on pore size distribution in shape castings was predicted as a function of casting conditions.

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

A synthetic system links FeFe-hydrogenases to essential E. coli sulfur metabolism

Directory of Open Access Journals (Sweden)

Grandl Gerald

2011-05-01

Full Text Available Abstract Background FeFe-hydrogenases are the most active class of H2-producing enzymes known in nature and may have important applications in clean H2 energy production. Many potential uses are currently complicated by a crucial weakness: the active sites of all known FeFe-hydrogenases are irreversibly inactivated by O2. Results We have developed a synthetic metabolic pathway in E. coli that links FeFe-hydrogenase activity to the production of the essential amino acid cysteine. Our design includes a complementary host strain whose endogenous redox pool is insulated from the synthetic metabolic pathway. Host viability on a selective medium requires hydrogenase expression, and moderate O2 levels eliminate growth. This pathway forms the basis for a genetic selection for O2 tolerance. Genetically selected hydrogenases did not show improved stability in O2 and in many cases had lost H2 production activity. The isolated mutations cluster significantly on charged surface residues, suggesting the evolution of binding surfaces that may accelerate hydrogenase electron transfer. Conclusions Rational design can optimize a fully heterologous three-component pathway to provide an essential metabolic flux while remaining insulated from the endogenous redox pool. We have developed a number of convenient in vivo assays to aid in the engineering of synthetic H2 metabolism. Our results also indicate a H2-independent redox activity in three different FeFe-hydrogenases, with implications for the future directed evolution of H2-activating catalysts.

Ab initio and Atomic kinetic Monte Carlo modelling of segregation in concentrated FeCrNi alloys

Science.gov (United States)

Piochaud, J. B.; Becquart, C. S.; Domain, C.

2014-06-01

Internal structure of pressurised water reactors are made of austenitic materials. Under irradiation, the microstructure of these concentrated alloys evolves and solute segregation on grain boundaries or irradiation defects such as dislocation loops are observed to take place. In order to model and predict the microstructure evolution, a multiscale modelling approach needs to be developed, which starts at the atomic scale. Atomic Kinetic Monte Carlo (AKMC) modelling is the method we chose to provide an insight on defect mediated diffusion under irradiation. In that approach, we model the concentrated commercial steel as a FeCrNi alloy (γ-Fe70Cr20Ni10). As no reliable empirical potential exists at the moment to reproduce faithfully the phase diagram and the interactions of the elements and point defects, we have adjusted a pair interaction model on large amount of DFT calculations. The point defect properties in the Fe70Cr20Ni10, and more precisely, how their formation energy depends on the local environment will be presented and some AKMC results on thermal non equilibrium segregation and radiation induce segregation will be presented. The effect of Si on the segregation will also be discussed.

Magnetostrictive properties of FeAl/polyester and FeAl/silicone composites

Energy Technology Data Exchange (ETDEWEB)

Riesgo, G. [Dpto. de Ciencias y Técnicas de la Navegación, Universidad de Oviedo, Campus universitario de Gijón, 33203 Gijón (Spain); Carrizo, J. [Dpto. de Física de la Universidad de Oviedo, c/ Calvo Sotelo s/n, 33007 Oviedo (Spain); Elbaile, L., E-mail: elbaile@uniovi.es [Dpto. de Física de la Universidad de Oviedo, c/ Calvo Sotelo s/n, 33007 Oviedo (Spain); Crespo, R.D. [Dpto. de Física de la Universidad de Oviedo, c/ Calvo Sotelo s/n, 33007 Oviedo (Spain); Sepúlveda, R. [Dpto. de Ingeniería Mecánica y de los Materiales, Universidad de Sevilla, Isla Cartuja, 41092 Sevilla (Spain); García, J.A. [Dpto. de Física de la Universidad de Oviedo, c/ Calvo Sotelo s/n, 33007 Oviedo (Spain)

2017-01-15

Highlights: • Nanocrystalline powders of FeAl have been obtained from the Fe{sub 81}Al{sub 19} ribbon produced by melt spinning. • The method allows the obtainment of a FeAl solid solution from the starting process. • The microstructure and magnetic properties of the powders were investigated. • Composites with a magnetostriction of 45 ppm have been obtained. - Abstract: Ribbons of composition Fe{sub 81}Al{sub 19} obtained by the melt spinning method have been used to yield powder by mechanical milling. Using this method, a rapid nanocrystallization and a FeAl solid solution phase was obtained from the start of the process. The microstructural and magnetic properties as well as the XRD patterns of the powders were studied in function of the milling time. Grain refinement and an increase of the coercive field were the main transformations resulting from increasing the milling time. Two sets of magnetostrictive composites were produced from the 100 h-milled powder. In one of them polyester was used as matrix and in the other one silicone. In the case of the silicone composites cured in a magnetic field of 140 mT in the longitudinal direction a saturation magnetostriction as high as 45 ppm was obtained.

Grain boundary segregation in FeCrNi model alloys; Korngrenzensegregation in FeCrNi-Modellegierungen

Energy Technology Data Exchange (ETDEWEB)

Schlueter, B.; Schneider, F.; Mummert, K. [Institut fuer Festkoerper- und Werkstofforschung Dresden e.V. (Germany); Muraleedharan, P. [Indira Gandhi Centre for Atomic Research, Kalpakkam (India). Div. of Metallurgy

1998-12-31

P and S segregate at the grain boundaries and thus increase susceptibility to intergranular corrosion at those sites. This could be proven by means of nitric acid-chromate tests and potentiostatic etching tests. There is a direct connection between loss in mass, mean depth of intergranular corrosion attacks, dissolution current density, and level of segregation-induced concentration of P and S at the grain boundaries. The segregation effect at these sites was found to be most evident in specimens of the examined Fe-Cr-Ni steel which had been heat-treated for 1000 hours at 550 C. However, segregation occurs also in materials that received a heat treatment of 400 C/5000 hours, while intergranular corrosion is observed only after heat treatment of 500 C/1000 hours. Apart from segregation of P, formation of Cr-rich phosphides is observed, which leads to depletion of Cr at the precipitates. (orig./CB) [Deutsch] P und S segregieren an die KG und erhoehen dort die IK-Anfaelligkeit. Dies konnte mit Hilfe von Salpetersaeure-Chromat- und Potentiostatischem Aetztest nachgewiesen werden. Es besteht ein direkter Zusammenhang zwischen Masseverlust, mittlerer IK-Angriffstiefe, Aufloesungsstromdichte und Hoehe der segregationsbedingten Anreicherungen von P und S an den KG. Der KG-Segregationseffekt am untersuchten Fe-Cr-Ni-Stahl ist im Waermebehandlungszustand 550 C/1000 h am deutlichsten ausgepraegt. Aber auch bereits bei 400 C/5000 h findet Segregation statt. IKSpRK tritt nur im Waermebehandlungszustand 550 C/1000 h auf. Neben der P-Segregation wird die Bildung Cr-reicher Phosphide beobachtet, die zur Abreicherung von Cr an den Ausscheidungen fuehrt. (orig.)

Texturing for bulk α-Fe/Nd2Fe14B nanocomposites with enhanced magnetic properties

International Nuclear Information System (INIS)

Lou, L.; Hou, F.C.; Wang, Y.N.; Cheng, Y.; Li, H.L.; Li, W.; Guo, D.F.; Li, X.H.; Zhang, X.Y.

2014-01-01

In the present study, the texturing of bulk α-Fe/Nd 2 Fe 14 B nanocomposites produced from Nd-lean amorphous Nd x Fe 92.5−x Cu 1.5 B 6 (x=9 to 11.5 at%) via a hot deformation under a uniaxial stress of ∼350 MPa at 973 K has been studied. An enhanced (00l) texture of the hard phase is observed with increasing Nd content, which results in an increase in the magnetic anisotropy of the nanocomposite magnets. As a result, both the coercivity and the remanence of the magnets increase simultaneously with increasing Nd content from x=9–11.5 at%, yielding a significant enhancement of the maximum energy product from (BH) max =13.2 to 17.5 MGOe in the direction parallel to stress axis. - Highlights: • Textured bulk α-Fe/Nd 2 Fe 14 B nanocomposites have been produced from Nd-lean alloys. • Nd content has an effect on the texturing of α-Fe/Nd 2 Fe 14 B nanocomposite magnets. • An enhanced (00l) texture of hard phase is observed with increasing Nd content. • Both the coercivity and remanence increase simultaneously with Nd content

On the molecular basis of the activity of the antimalarial drug chloroquine: EXAFS-assisted DFT evidence of a direct Fe-N bond with free heme in solution

Science.gov (United States)

Macetti, Giovanni; Rizzato, Silvia; Beghi, Fabio; Silvestrini, Lucia; Lo Presti, Leonardo

2016-02-01

4-aminoquinoline antiplasmodials interfere with the biocrystallization of the malaria pigment, a key step of the malaria parasite metabolism. It is commonly believed that these drugs set stacking π···π interactions with the Fe-protoporphyrin scaffold of the free heme, even though the details of the heme:drug recognition process remain elusive. In this work, the local coordination of Fe(III) ions in acidic solutions of hematin at room temperature was investigated by extended x-ray absorption fine structure (EXAFS) spectroscopy in the 4.0-5.5 pH range, both in the presence and in the absence of the antimalarial drug chloroquine. EXAFS results were complemented by DFT simulations in polarizable continuum media to model solvent effects. We found evidence that a complex where the drug quinoline nitrogen is coordinated with the iron center might coexist with formerly proposed adduct geometries, based on stacking interactions. Charge-assisted hydrogen bonds among lateral chains of the two molecules play a crucial role in stabilizing this complex, whose formation is favored by the presence of lipid micelles. The direct Fe-N bond could reversibly block the axial position in the Fe 1st coordination shell in free heme, acting as an inhibitor for the crystallization of the malaria pigment without permanently hampering the catalytic activity of the redox center. These findings are discussed in the light of possible implications on the engineering of drugs able to thwart the adaptability of the malaria parasite against classical aminoquinoline-based therapies.

Direct synthesis of Fe3 C-functionalized graphene by high temperature autoclave pyrolysis for oxygen reduction.

Science.gov (United States)

Hu, Yang; Jensen, Jens Oluf; Zhang, Wei; Huang, Yunjie; Cleemann, Lars N; Xing, Wei; Bjerrum, Niels J; Li, Qingfeng

2014-08-01

We present a novel approach to direct fabrication of few-layer graphene sheets with encapsulated Fe3 C nanoparticles from pyrolysis of volatile non-graphitic precursors without any substrate. This one-step autoclave approach is facile and potentially scalable for production. Tested as an electrocatalyst, the graphene-based composite exhibited excellent catalytic activity towards the oxygen reduction reaction in alkaline solution with an onset potential of ca. 1.05 V (vs. the reversible hydrogen electrode) and a half-wave potential of 0.83 V, which is comparable to the commercial Pt/C catalyst. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Unidirectional THz radiation propagation in BiFeO3

Science.gov (United States)

Room, Toomas

The mutual coupling between magnetism and electricity present in many multiferroic materials permit the magnetic control of the electric polarization and the electric control of the magnetization. These static magnetoelectric (ME) effects are of enormous interest: The ability to write a magnetic state current-free by an electric voltage would provide a huge technological advantage. However, ME coupling changes the low energy electrodynamics of these materials in unprecedented way - optical ME effects give rise to unidirectional light propagation as recently observed in low-temperature multiferroics. The transparent direction can be switched with dc magnetic or electric field, thus opening up new possibilities to manipulate the propagation of electromagnetic waves in multiferroic materials. We studied the unidirectional transmission of THz radiation in BiFeO3 crystals, the unique multiferroic compound offering a real potential for room temperature applications. The electrodynamics of BiFeO3 at 1THz and below is dominated by the spin wave modes of cycloidal spin order. We found that the optical magnetoelectric effect generated by spin waves in BiFeO3 is robust enough to cause considerable nonreciprocal directional dichroism in the GHz-THz range even at room temperature. The supporting theory attributes the observed unidirectional transmission to the spin-current-driven dynamic ME effect. Our work demonstrates that the nonreciprocal directional dichroism spectra of low energy excitations and their theoretical analysis provide microscopic model of ME couplings in multiferroic materials. Recent THz spectroscopy studies of multiferroic materials are an important step toward the realization of optical diodes, devices which transmit light in one but not in the opposite direction.

Microstructure and Mechanical Properties of n-irradiated Fe-Cr Model Alloys

International Nuclear Information System (INIS)

Matijasevic, Milena; Al Mazouzi, Abderrahim

2008-01-01

High chromium ( 9-12 wt %) ferritic/martensitic steels are candidate structural materials for future fusion reactors and other advanced systems such as accelerator driven systems (ADS). Their use for these applications requires a careful assessment of their mechanical stability under high energy neutron irradiation and in aggressive environments. In particular, the Cr concentration has been shown to be a key parameter to be optimized in order to guarantee the best corrosion and swelling resistance, together with the least embrittlement. In this work, the characterization of the neutron irradiated Fe-Cr model alloys with different Cr % with respect to microstructure and mechanical tests will be presented. The behavior of Fe-Cr alloys have been studied using tensile tests at different temperature range ( from -160 deg. C to 300 deg. C). Irradiation-induced microstructure changes have been studied by TEM for two different irradiation doses at 300 deg. C. The density and the size distribution of the defects induced have been determined. The tensile test results indicate that Cr content affects the hardening behavior of Fe-Cr binary alloys. Hardening mechanisms are discussed in terms of Orowan type of approach by correlating TEM data to the measured irradiation hardening. (authors)

Superconducting spin valve effect in Fe/In based heterostructures

Energy Technology Data Exchange (ETDEWEB)

Leksin, Pavel; Schumann, Joachim; Kataev, Vladislav; Schmidt, Oliver; Buechner, Bernd [Leibniz Institute for Solid State and Materials Research IFW Dresden (Germany); Garifyanov, Nadir; Garifullin, Ilgiz [Zavoisky Physical-Technical Institute, Kazan Scientific Center, Russian Academy of Sciences (Russian Federation)

2015-07-01

We report on magnetic and superconducting properties of the spin-valve multilayer system CoOx/Fe1/Cu/Fe2/In. The Superconducting Spin Valve Effect (SSVE) assumes the T{sub c} difference between parallel (P) and antiparallel (AP) orientations of the Fe1 and Fe2 layers' magnetizations. The SSVE value oscillates and changes its sign when the Fe2 layer thickness d{sub Fe2} is varied from 0 to 5 nm. The SSVE value is positive, as expected, in the range 0.4 nm ≤ d{sub Fe2} ≤ 0.8 nm. For a rather broad range of thicknesses 1 nm ≤ d{sub Fe2} ≤ 2.6 nm the SSVE has negative sign assuming the inverse SSVE. Moreover, the magnitude of the inverse effect is larger than that of the positive direct effect. We attribute these oscillations to a quantum interference of the cooper pair wave functions in the magnetic part of the system. For most of the spin-valve samples from this set we experimentally realized the full switching between normal and superconducting states due to direct and inverse SSVE. The analysis of the experimental data has enabled the determination of all microscopic parameters of the studied system.

Thermodynamical Properties of 56Fe

International Nuclear Information System (INIS)

Tavukcu, E.; Becker, J.A.; Bernstein, L.A.; Garrett, P.E.; Guttormsen, M.; Mitchell, G.E.; Rekstad, J.; Schiller, A.; Siem, S.; Voinov, A.; Younes, W.

2002-01-01

Average nuclear level densities close to the nuclear binding energy in 56 Fe and 57 Fe are extracted from primary γ-ray spectra. Thermal properties of 56 Fe are studied within the statistical canonical ensemble. The experimental heat capacity is compared with the theoretical heat capacity calculated within the shell model Monte Carlo approach

The role of Mg interface layer in MgO magnetic tunnel junctions with CoFe and CoFeB electrodes

Directory of Open Access Journals (Sweden)

Hyunsoo Yang

2012-03-01

Full Text Available The tunneling spin polarization (TSP is directly measured from reactively sputter deposited crystalline MgO tunnel barriers with various CoFe(B compositions using superconducting tunneling spectroscopy. We find that the Mg interface layer thickness dependence of TSP values for CoFeB/Mg/MgO junctions is substantially different from those for CoFe/Mg/MgO especially in the pre-annealed samples due to the formation of boron oxide at the CoFeB/MgO interface. Annealing depletes boron at the interface thus requiring a finite Mg interface layer to prevent CoFeOx formation at the CoFeB/MgO interface so that the TSP values can be optimized by controlling Mg thickness.

Modelling phase separation in Fe-Cr system using different atomistic kinetic Monte Carlo techniques

International Nuclear Information System (INIS)

Castin, N.; Bonny, G.; Terentyev, D.; Lavrentiev, M.Yu.; Nguyen-Manh, D.

2011-01-01

Atomistic kinetic Monte Carlo (AKMC) simulations were performed to study α-α' phase separation in Fe-Cr alloys. Two different energy models and two approaches to estimate the local vacancy migration barriers were used. The energy models considered are a two-band model Fe-Cr potential and a cluster expansion, both fitted to ab initio data. The classical Kang-Weinberg decomposition, based on the total energy change of the system, and an Artificial Neural Network (ANN), employed as a regression tool were used to predict the local vacancy migration barriers 'on the fly'. The results are compared with experimental thermal annealing data and differences between the applied AKMC approaches are discussed. The ability of the ANN regression method to accurately predict migration barriers not present in the training list is also addressed by performing cross-check calculations using the nudged elastic band method.

Synthesizing single-phase β-FeSi2 via ion beam irradiations of Fe/Si bilayers

International Nuclear Information System (INIS)

Milosavljevic, M.; Dhar, S.; Schaaf, P.; Bibic, N.; Lieb, K.P.

2001-01-01

This paper presents results on the direct synthesis of the β-FeSi 2 phase by ion beam mixing of Fe/Si bilayers with Xe ions. The influence of the substrate temperature, ion fluence and energy on the growth of this phase was investigated using Rutherford backscattering (RBS), X-ray diffraction (XRD) and conversion electron Moessbauer spectroscopy (CEMS). Complete growth of single-phase β-FeSi 2 was achieved by 205 keV Xe ion irradiation to a fluence of 2x10 16 ions/cm 2 at 600 deg. C. We propose a two-step reaction mechanism involving thermal and ion beam energy deposition

Thermodynamical properties of 56Fe

International Nuclear Information System (INIS)

Tavukcu, E.; Becker, J. A.; Bernstein, L. A.; Garrett, P. E.; Younes, W.; Guttormsen, M.; Rekstad, J.; Siem, S.; Mitchell, G. E.; Schiller, A.; Voinov, A.

2003-01-01

Average nuclear level densities close to the nuclear binding energy in 56Fe and 57Fe are extracted from primary γ-ray spectra. A step structure is observed in the level density for both isotopes, and is interpreted as breaking of Cooper pairs. Thermal properties of 56Fe are studied within the statistical canonical ensemble. The experimental heat capacity in 56Fe is compared with the theoretical heat capacity calculated within the shell model Monte Carlo approach

Modeling the degradation mechanisms of C6/LiFePO4 batteries

NARCIS (Netherlands)

Li, D.; Danilov, D.L.; Zwikirsch, B.; Fichtner, M.; Yang, Y.; Eichel, R.A.; Notten, P.H.L.

2018-01-01

A fundamental electrochemical model is developed, describing the capacity fade of C6/LiFePO4 batteries as a function of calendar time and cycling conditions. At moderate temperatures the capacity losses are mainly attributed to Li immobilization in Solid-Electrolyte-Interface (SEI) layers at the

Insights from in situ and environmental TEM on the oriented attachment of α-Fe2O3 nanoparticles during α-Fe2O3 nanorod formation

DEFF Research Database (Denmark)

Almeida, Trevor P.; Fay, Michael W.; Hansen, Thomas Willum

2014-01-01

Acicular α-Fe2O3 nanorods (NRs), at an intermediate stage of development, were isolated using a snapshot valve-assisted hydrothermal synthesis (HS) technique, for the purpose of complementary in situ transmission electron microscopy (iTEM) and environmental TEM (ETEM) investigations of the effect......’ with the developing NR to adopt a perfect single crystal. Conversely, the heating of partially developed α-Fe2O3 NRs up to 250 °C, under vacuum, during iTEM, demonstrated the progressive coalescence of loosely packed α-Fe2O3 NPs and the coarsening of α-Fe2O3 NRs, without any direct evidence for an intermediate OA...... stage. Direct evidence was obtained for the action of an OA mechanism prior to the consumption of α-Fe2O3 NPs at the tips of developing α-Fe2O3 NRs during ETEM investigation, under an He pressure of 5 mbar at 500 °C. However, α-Fe2O3 NPs more strongly attached to the side-walls of developing α-Fe2O3 NRs...

Structure of AlmFe

International Nuclear Information System (INIS)

Skjerpe, P.

1988-01-01

The metastable phase Al m Fe (m=4.9-4.4, bodycentred tetragonal, a=8.84, c=21.6 A) has been examined by transmission electron microscopy and high-resolution electron microscopy (HREM). Crystals, 1-10 μm in size, were extracted from a cast Al-0.25 wt%Fe-0.13wt%Si alloy of commercial purity. By the use of electron diffraction patterns, a possible structure model for Al m Fe was set up, assuming space group I4/mmm. The model was in qualitative agreement with diffraction patterns as well as HREM micrographs, recorded in and . Streaks along hhO in the diffraction patterns were ascribed to faults on (110). (orig.)

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......-sublattice model for ionic liquids. The calculated La-Fe phase diagram, LaO1.5-FeO x phase diagrams at different oxygen partial pressures, and phase equilibria of the La-Fe-O system at 873, 1073, and 1273 K as a function of oxygen partial pressures are presented....

Effect of Ta buffer and NiFe seed layers on pulsed-DC magnetron sputtered Ir{sub 20}Mn{sub 80}/Co{sub 90}Fe{sub 10} exchange bias

Energy Technology Data Exchange (ETDEWEB)

Oksuezoglu, Ramis Mustafa, E-mail: rmoksuzoglu@anadolu.edu.t [University of Anadolu, Faculty of Engineering and Architecture, Department of Materials Sciences and Engineering, Iki Eyluel Campus, 26555 Eskisehir (Turkey); Yildirim, Mustafa; Cinar, Hakan [University of Anadolu, Faculty of Engineering and Architecture, Department of Materials Sciences and Engineering, Iki Eyluel Campus, 26555 Eskisehir (Turkey); Hildebrandt, Erwin; Alff, Lambert [Department of Materials Sciences, Darmstadt University of Technology, Petersenstrasse 23, D-64287 Darmstadt (Germany)

2011-07-15

A systematic investigation has been done on the correlation between texture, grain size evolution and magnetic properties in Ta/Ni{sub 81}Fe{sub 19}/Ir{sub 20}Mn{sub 80}/Co{sub 90}Fe{sub 10}/Ta exchange bias in dependence of Ta buffer and NiFe seed layer thickness in the range of 2-10 nm, deposited by pulsed DC magnetron sputtering technique. A strong dependence of <1 1 1> texture on the Ta/NiFe thicknesses was found, where the reducing and increasing texture was correlated with exchange bias field and unidirectional anisotropy energy constant at both NiFe/IrMn and IrMn/CoFe interfaces. However, a direct correlation between average grain size in IrMn and H{sub ex} and H{sub c} was not observed. L1{sub 2} phase IrMn{sub 3} could be formed by thickness optimization of Ta/NiFe layers by deposition at room temperature, for which the maximum exchange coupling parameters were achieved. We conclude finally that the coercivity is mainly influenced by texture induced interfacial effects at NiFe/IrMn/CoFe interfaces developing with Ta/NiFe thicknesses. - Research highlights: We discussed the influence of Ta/NiFe thicknesses on structure and grain size in AF layer and texture. A direct correlation between the <1 1 1> texture and exchange coupling was found. A direct relation between average grain size and H{sub ex} and H{sub c} was not observed. L1{sub 2} phase IrMn{sub 3} was formed by deposition at room temperature for Ta (5-6 nm)/NiFe (6-8 nm). We conclude that the coercivity is influenced by order/disorder at NiFe/IrMn/CoFe interfaces.

Dimeric Fe (II, III) complex of quinoneoxime as functional model of PAP enzyme: Mössbauer, magneto-structural and DNA cleavage studies

Science.gov (United States)

Salunke-Gawali, Sunita; Ahmed, Khursheed; Varret, François; Linares, Jorge; Zaware, Santosh; Date, Sadgopal; Rane, Sandhya

2008-07-01

Purple acid phosphatase, ( PAP), is known to contain dinuclear Fe2 + 2, + 3 site with characteristic Fe + 3 ← Tyr ligand to metal charge transfer in coordination. Phthiocoloxime (3-methyl-2-hydroxy-1,4-naphthoquinone-1-oxime) ligand L, mimics (His/Tyr) ligation with controlled and unique charge transfers resulting in valence tautomeric coordination with mixed valent diiron site in model compound Fe-1: [μ-OH-Fe2 + 2, + 3 ( o-NQCH3ox) ( o-NSQCH3ox)2 (CAT) H2O]. Fe-2: [Fe + 3( o-NQCH3ox) ( p-NQCH3ox)2]2 a molecularly associated dimer of phthiocoloxime synthesized for comparison of charge transfer. 57Fe Mössbauer studies was used to quantitize unusual valences due to ligand in dimeric Fe-1 and Fe-2 complexes which are supported by EPR and SQUID studies. 57Fe Mössbauer spectra for Fe-1 at 300 K indicates the presence of two quadrupole split asymmetric doublets due to the differences in local coordination geometries of [Fe + 3]A and [Fe + 2]B sites. The hyperfine interaction parameters are δ A = 0.152, (Δ E Q)A = 0.598 mm/s with overlapping doublet at δ B = 0.410 and (Δ E Q)B = 0.468 mm/s. Due to molecular association tendency of ligand, dimer Fe-2 possesses 100% Fe + 3(h.s.) hexacoordinated configuration with isomer shift δ = 0.408 mm/s. Slightly distorted octahedral symmetry created by NQCH3ox ligand surrounding Fe + 3(h.s.) state generates small field gradient indicated by quadrupole split Δ E Q = 0.213 mm/s. Decrease of isomer shifts together with variation of quadrupole splits with temperature in Fe-1 dimer compared to Fe-2 is result of charge transfers in [Fe2 + 2, + 3 SQ] complexes. EPR spectrum of Fe-1 shows two strong signals at g 1 = 4.17 and g 2 = 2.01 indicative of S = 3/2 spin state with an intermediate spin of Fe + 3(h.s.) configuration. SQUID data of χ _m^{corr} .T were best fitted by using HDVV spin pair model S = 2, 3/2 resulting in antiferromagnetic exchange ( J = -13.5 cm - 1 with an agreement factor of R = 1.89 × 10 - 5). The lower J

A Physically-Based Equivalent Circuit Model for the Impedance of a LiFePO₄/Graphite 26650 Cylindrical Cell

DEFF Research Database (Denmark)

Scipioni, Roberto; Jørgensen, Peter Stanley; Graves, Christopher R.

2017-01-01

In this work an Equivalent Circuit Model (ECM) is developed and used to model impedance spectra measured on a commercial 26650 LiFePO4/Graphite cylindrical cell. The ECM is based on measurements and modeling of impedance spectra recorded separately on cathode (LiFePO4) and anode (Graphite) samples...

XAFS Debye-Waller Factors Temperature-Dependent Expressions for Fe+2-Porphyrin Complexes

Science.gov (United States)

Dimakis, Nicholas; Bunker, Grant

2007-02-01

We present an efficient and accurate method for directly calculating single and multiple scattering X-ray absorption fine structure (XAFS) thermal Debye-Waller factors for Fe+2 -porphiryn complexes. The number of multiple scattering Debye-Waller factors on metal porphyrin centers exceeds the number of available parameters that XAFS experimental data can support during fitting with simulated spectra. Using the Density Functional Theory (DFT) under the hybrid functional of X3LYP, phonon normal mode spectrum properties are used to express the mean square variation of the half-scattering path length for a Fe+2 -porphiryn complex as a function of temperature for the most important single and multiple scattering paths of the complex thus virtually eliminating them from the fitting procedure. Modeled calculations are compared with corresponding values obtained from DFT-built and optimized Fe+2 -porphyrin bis-histidine structure as well as from experimental XAFS spectra previously reported. An excellent agreement between calculated and reference Debye-Waller factors for Fe+2-porphyrins is obtained.

XAFS Debye-Waller Factors Temperature-Dependent Expressions for Fe+2-Porphyrin Complexes

International Nuclear Information System (INIS)

Dimakis, Nicholas; Bunker, Grant

2007-01-01

We present an efficient and accurate method for directly calculating single and multiple scattering X-ray absorption fine structure (XAFS) thermal Debye-Waller factors for Fe+2 -porphiryn complexes. The number of multiple scattering Debye-Waller factors on metal porphyrin centers exceeds the number of available parameters that XAFS experimental data can support during fitting with simulated spectra. Using the Density Functional Theory (DFT) under the hybrid functional of X3LYP, phonon normal mode spectrum properties are used to express the mean square variation of the half-scattering path length for a Fe+2 -porphiryn complex as a function of temperature for the most important single and multiple scattering paths of the complex thus virtually eliminating them from the fitting procedure. Modeled calculations are compared with corresponding values obtained from DFT-built and optimized Fe+2 -porphyrin bis-histidine structure as well as from experimental XAFS spectra previously reported. An excellent agreement between calculated and reference Debye-Waller factors for Fe+2-porphyrins is obtained

Kerr microscopy study of exchange-coupled FePt/Fe exchange spring magnets

Energy Technology Data Exchange (ETDEWEB)

Hussain, Zaineb; Kumar, Dileep [UGC-DAE Consortium for Scientific Research, University Campus, Khandwa Road, Indore 452001 (India); Reddy, V. Raghavendra, E-mail: varimalla@yahoo.com [UGC-DAE Consortium for Scientific Research, University Campus, Khandwa Road, Indore 452001 (India); Gupta, Ajay [Amity Center for Spintronic Materials, Amity University, Noida 201303 (India)

2017-05-15

Magnetization reversal and magnetic microstructure of top soft magnetic layer (Fe) in exchange spring coupled L1{sub 0} FePt/Fe is studied using high resolution Kerr microscopy. With remnant state of the hard magnetic layer (L1{sub 0} FePt) as initial condition, magnetization loops along with magnetic domains are recorded for the top soft magnetic layer (Fe) using Kerr microscopy. Considerable shifting of Fe layer hysteresis loop from center which is similar to exchange bias phenomena is observed. It is also observed that one can tune the magnitude of hysteresis shift by reaching the remanent state from different saturating fields (H{sub SAT}) and also by varying the angle between measuring field and H{sub SAT}. The hysteresis loops and magnetic domains of top soft Fe layer demonstrate unambiguously that soft magnetic layer at remanent state in such exchange coupled system is having unidirectional anisotropy. An analogy is drawn and the observations are explained in terms of established model of exchange bias phenomena framed for field-cooled ferromagnetic - antiferromagnetic bilayer systems. - Highlights: • Kerr microscopy of top soft magnetic Fe layer in exchange spring coupled L1{sub 0} FePt (30 nm)/Fe (22 nm) is reported. • Considerable shifting of Fe layer hysteresis loop from center which is similar to exchange bias phenomena is observed. • Tuneable nature of magnitude of hysteresis shift is shown. • It is unambiguously shown that the top soft Fe magnetic layer at remanent state is having unidirectional anisotropy.

Using PWE/FE method to calculate the band structures of the semi-infinite beam-like PCs: Periodic in z-direction and finite in x–y plane

Energy Technology Data Exchange (ETDEWEB)

Qian, Denghui, E-mail: qdhsd318@163.com; Shi, Zhiyu, E-mail: zyshi@nuaa.edu.cn

2017-05-03

This paper couples the plane wave expansion (PWE) and finite element (FE) methods to calculate the band structures of the semi-infinite beam-like phononic crystals (PCs) with the infinite periodicity in z-direction and finiteness in x–y plane. Explicit matrix formulations are developed for the calculation of band structures. In order to illustrate the applicability and accuracy of the proposed coupled plane wave expansion and finite element (PWE/FE) method to beam-like PCs, several examples are displayed. At first, PWE/FE method is applied to calculate the band structures of the Pb/rubber beam-like PCs with circular and rectangular cross sections, respectively. Then, it is used to calculate the band structures of steel/epoxy and steel/aluminum beam-like PCs with the same geometric parameters. Last, the band structure of the three-component beam-like PC is also calculated by the proposed method. Moreover, all the results calculated by PWE/FE method are compared with those calculated by finite element (FE) method, and the corresponding results are in good agreement. - Highlights: • The concept of the semi-infinite beam-like phononic crystals (PCs) is proposed. • The PWE/FE method is proposed and formulized to calculate the band structures of the semi-infinite beam-like PCs. • The strong applicability and high accuracy of PWE/FE method are verified.

The influence of Cd-dopant on the properties of α-FeOOH and α-Fe2O3 particles precipitated in highly alkaline media

International Nuclear Information System (INIS)

Krehula, Stjepko; Music, Svetozar

2007-01-01

The effects of Cd-dopant on the phenomenology of the precipitation of α-(Fe, Cd)OOH and α-(Fe, Cd) 2 O 3 particles, the formation of solid solutions, particle size and their geometrical shapes were investigated using Moessbauer and Fourier transform infrared (FT-IR) spectroscopies, field emission scanning electron microscopy (FE SEM) and energy dispersive X-ray analysis (EDS). The formation of merely α-(Fe, Cd)OOH solid solutions was measured up to r = 0.0196, where r = [Cd]/([Cd] + [Fe]). The formation of two types of solid solutions, α-(Fe, Cd)OOH and α-(Fe, Cd) 2 O 3 was found at r between 0.0291 and 0.0698, whereas the formation of an α-(Fe, Cd) 2 O 3 solid solution alone was obtained at r = 0.0909. The incorporation of Cd-substitutions into α-FeOOH and α-Fe 2 O 3 structures decreased the hf > values of the corresponding hyperfine magnetic field. The IR band at 639 cm -1 , recorded for α-FeOOH, was found to be sensitive to Cd-substitutions. With an increased r value a gradual elongation of α-(Fe, Cd)OOH particles along the c-axis was observed, with the maximum elongation (∼600-700 nm) obtained at r = 0.0476. At the same time, particle width (b-axis direction) and thickness (a-axis direction) showed a gradual decrease. With a further increase in the r value the length of α-(Fe, Cd)OOH particles rapidly decreased. α-(Fe, Cd) 2 O 3 particles ∼100-200 nm in size were obtained at r = 0.0909

Application of UV-irradiated Fe(III)-nitrilotriacetic acid (UV-Fe(III)NTA) and UV-NTA-Fenton systems to degrade model and natural occurring naphthenic acids.

Science.gov (United States)

Zhang, Ying; Chelme-Ayala, Pamela; Klamerth, Nikolaus; Gamal El-Din, Mohamed

2017-07-01

Naphthenic acids (NAs) are a highly complex mixture of organic compounds naturally present in bitumen and identified as the primary toxic constituent of oil sands process-affected water (OSPW). This work investigated the degradation of cyclohexanoic acid (CHA), a model NA compound, and natural occurring NAs during the UV photolysis of Fe(III)-nitrilotriacetic acid (UV-Fe(III)NTA) and UV-NTA-Fenton processes. The results indicated that in the UV-Fe(III)NTA process at pH 8, the CHA removal increased with increasing NTA dose (0.18, 0.36 and 0.72 mM), while it was independent of the Fe(III) dose (0.09, 0.18 and 0.36 mM). Moreover, the three Fe concentrations had no influence on the photolysis of the Fe(III)NTA complex. The main responsible species for the CHA degradation was hydroxyl radical (OH), and the role of dissolved O 2 in the OH generation was found to be negligible. Real OSPW was treated with the UV-Fe(III)NTA and UV-NTA-Fenton advanced oxidation processes (AOPs). The removals of classical NAs (O 2 -NAs), oxidized NAs with one additional oxygen atom (O 3 -NAs) and with two additional oxygen atoms (O 4 -NAs) were 44.5%, 21.3%, and 25.2% in the UV-Fe(III)NTA process, respectively, and 98.4%, 86.0%, and 81.0% in the UV-NTA-Fenton process, respectively. There was no influence of O 2 on the NA removal in these two processes. The results also confirmed the high reactivity of the O 2 -NA species with more carbons and increasing number of rings or double bond equivalents. This work opens a new window for the possible treatment of OSPW at natural pH using these AOPs. Copyright © 2017 Elsevier Ltd. All rights reserved.

Magnetic fabrics and fluid flow directions in hydrothermal systems. A case study in the Chaillac Ba-F-Fe deposits (France)

Science.gov (United States)

Sizaret, Stanislas; Chen, Yan; Chauvet, Alain; Marcoux, Eric; Touray, Jean Claude

2003-02-01

This study presents a possible use of anisotropy of magnetic susceptibility (AMS) to describe the mineralizing process in hydrothermal systems. Ba-F-Fe-rich deposits within the Chaillac Basin are on the southern border of the Paris Basin. In these deposits hydrothermal textures and tectonic structures have been described in veins, sinters, and sandstone cemented by hydrothermal goethite. 278 oriented cores from 24 sites have been collected in these formations. In addition, a lateritic duricrust superimposed on the hydrothermal formation has been sampled. Rock magnetic investigations show that the principal magnetic carrier is goethite for the hydrothermal mineralization and for the laterite level. The AMS measurements show distinguishable behaviors in the different mineralogical and geological contexts. The K1 magnetic lineation (maximum axis) is strongly inclined for the vertical veins. For the horizontally mineralized sinters, the magnetic lineation is almost horizontal with an azimuth similar to the sedimentary flow direction. The AMS of goethite-rich sandstone close to the veins shows strongly inclined K1 as they are probably influenced by the vertical veins; however, when the distance from the vein is larger than 1 m, the AMS presents rather horizontal K1 directions, parallel to the sedimentary flow. The laterite has a foliation dominance of AMS with vertically well-grouped K3 axes and scattered K1 and K2 axes. Field structural observations suggest that the ore deposit is mainly controlled by EW extension tectonics associated with NS trending normal faults. Combining the AMS results on the deposit with vein textures and field data a model is proposed in which AMS results are interpreted in terms of hydrothermal fluid flow. This work opens a new investigation field to constrain hydrodynamic models using the AMS method. Textural study combined with efficient AMS fabric measurements should be used for systematic investigation to trace flow direction in fissures

Direct growth of Fe3O4-MoO2 hybrid nanofilm anode with enhanced electrochemical performance in neutral aqueous electrolyte

Directory of Open Access Journals (Sweden)

Ruizhi Li

2016-06-01

Full Text Available To enhance the electrochemical energy storage performance of supercapacitors (SCs, the current researches are general directed towards the cathode materials. However, the anode materials are relatively less studied. In the present work, Fe3O4-MoO2 (FO-MO hybrid nano thin film directly grown on Ti substrate is investigated, which is used as high-performance anode material for SCs in Li2SO4 electrolyte with the comparison to pristine Fe3O4 nanorod array. The areal capacitance of FO-MO hybrid electrode was initially found to be 65.0 mF cm−2 at 2 mV s−1 and continuously increased to 260.0% after 50 cycles of activation. The capacitance values were considerably comparable or higher than many reported thin-film iron oxide-based anodes in neutral electrolyte. With the protection of MoO2 shell, the FO-MO electrode developed in this study also exhibited excellent cyclic stability (increased to 230.8% after 1000 cycles. This work presents a promising way to improve the electrochemical performance of iron oxide-based anodes for SCs.

Characterization of metal-bound water in bioactive Fe(III)-cyclophane complexes

Science.gov (United States)

Salazar-Medina, A. J.; Gámez-Corrales, R.; Ramírez, J. Z.; González-Aguilar, G. A.; Velázquez-Contreras, E. F.

2018-02-01

Binuclear Fe(III) complexes, Fe2PO and Fe2PC, have functions of antioxidants as well as superoxide dismutase and peroxidase mimickers. The role of water molecules in the non-cytotoxic properties of these complexes have been studied by thermogravimetric and IR/Raman-spectroscopic methods. The thermogravimetric analysis of Fe2PO shows the presence of nine water molecules (Fe2PO·9H2O), three of which are directly coordinated to the metallic ion; the remaining six molecules occupy the secondary coordination sphere. For Fe2PC, eight water molecules were detected (Fe2PC·8H2O), and only one of them directly coordinates to the metallic ion. IR/Raman spectrum analyses corroborate the presence of water molecules in both metallic complexes and the mode of coordination to the ligand, on the basis of bands characteristic of hydration water at ∼3300 cm-1 and bands of adsorbed water between 430 and 490 cm-1. A pentacoordinate geometry is proposed for Fe2PO and a hexacoordinated geometry for Fe2PC. Those results are consistent with theoretical calculations performed through a semiempirical PM7 method. The presence of coordinated water molecules is closely related to the reactivity of Fe2PO and Fe2PC in solution.

Electrochemical alkaline Fe(VI) water purification and remediation.

Science.gov (United States)

Licht, Stuart; Yu, Xingwen

2005-10-15

Fe(VI) is an unusual and strongly oxidizing form of iron, which provides a potentially less hazardous water-purifying agent than chlorine. A novel on-line electrochemical Fe(VI) water purification methodology is introduced. Fe(VI) addition had been a barrier to its effective use in water remediation, because solid Fe(VI) salts require complex (costly) syntheses steps and solutions of Fe(VI) decompose. Online electrochemical Fe(VI) water purification avoids these limitations, in which Fe(VI) is directly prepared in solution from an iron anode as the FeO42- ion, and is added to the contaminant stream. Added FeO42- decomposes, by oxidizing a wide range of water contaminants including sulfides (demonstrated in this study) and other sulfur-containing compounds, cyanides (demonstrated in this study), arsenic (demonstrated in this study), ammonia and other nitrogen-containing compounds (previously demonstrated), a wide range of organics (phenol demonstrated in this study), algae, and viruses (each previously demonstrated).

Ab initio and atomic kinetic Monte Carlo modelling of segregation in concentrated FeCrNi alloys

International Nuclear Information System (INIS)

Piochaud, J.B.; Becquart, C.S.; Domain, C.

2013-01-01

Internal structure of pressurised water reactors are made of austenitic materials. Under irradiation, the microstructure of these concentrated alloys evolves and solute segregation on grain boundaries or irradiation defects such as dislocation loops are observed to take place. In order to model and predict the microstructure evolution, a multi-scale modelling approach needs to be developed, which starts at the atomic scale. Atomic Kinetic Monte Carlo (AKMC) modelling is the method we chose to provide an insight on defect mediated diffusion under irradiation. In that approach, we model the concentrated commercial steel as a FeCrNi alloy (γ-Fe 70 Cr 20 Ni 10 ). As no reliable empirical potential exists at the moment to reproduce faithfully the phase diagram and the interactions of the elements and point defects, we have adjusted a pair interaction model on large amount of DFT (Density Functional Theory) calculations. The point defect properties in the Fe 70 Cr 20 Ni 10 , and more precisely, how their formation energy depends on the local environment will be presented and some AKMC results on thermal non equilibrium segregation (TNES) and radiation induce segregation will be presented. The effect of Si on the segregation will also be discussed. Preliminary results show that it is the solute- grain boundaries interactions which drive TNES

Temperature dependence of the magnetostriction in polycrystalline PrFe1.9 and TbFe2 alloys: Experiment and theory

International Nuclear Information System (INIS)

Tang, Y. M.; Chen, L. Y.; Huang, H. F.; Xia, W. B.; Zhang, S. Y.; Wei, J.; Tang, S. L.; Du, Y. W.; Zhang, L.

2014-01-01

A remarkable magnetostriction λ 111 as large as 6700 ppm was found at 70 K in PrFe 1.9 alloy. This value is even larger than the theoretical maximum of 5600 ppm estimated by the Steven's equivalent operator method. The temperature dependence of λ 111 for PrFe 1.9 and TbFe 2 alloys follows well with the single-ion theory rule, which yields giant estimated λ 111 values of about 8000 and 4200 ppm for PrFe 1.9 and TbFe 2 alloys, respectively, at 0 K. The easy magnetization direction of PrFe 1.9 changes from [111] to [100] as temperature decreases, which leads to the abnormal decrease of the magnetostriction λ. The rare earth sublattice moment increases sharply in PrFe 1.9 alloy with decreasing temperature, resulting in the remarkably largest estimated value of λ 111 at 0 K according to the single-ion theory

Direct laser sintering of metal powders: Mechanism, kinetics and microstructural features

International Nuclear Information System (INIS)

Simchi, A.

2006-01-01

In the present work, the densification and microstructural evolution during direct laser sintering of metal powders were studied. Various ferrous powders including Fe, Fe-C, Fe-Cu, Fe-C-Cu-P, 316L stainless steel, and M2 high-speed steel were used. The empirical sintering rate data was related to the energy input of the laser beam according to the first order kinetics equation to establish a simple sintering model. The equation calculates the densification of metal powders during direct laser sintering process as a function of operating parameters including laser power, scan rate, layer thickness and scan line spacing. It was found that when melting/solidification approach is the mechanism of sintering, the densification of metals powders (D) can be expressed as an exponential function of laser specific energy input (ψ) as ln(1 - D) = -Kψ. The coefficient K is designated as 'densification coefficient'; a material dependent parameter that varies with chemical composition, powder particle size, and oxygen content of the powder material. The mechanism of particle bonding and microstructural features of the laser sintered powders are addressed

Evaluation of human thorax FE model in various impact scenarios

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Jansová M.

2015-06-01

Full Text Available The study focused on the validation of the 50th percentile male model — a detailed FE model of the thoracic segment of the human body developed within project Development of a Finite Element Model of the Human Thorax and Upper Extremities (THOMO co-funded by the European Commission (7th Framework Programme. The model response was tested in three impact scenarios: frontal, lateral and oblique. The resulting impactor contact force vs. time and chest deflection vs. time responses were compared with experimental results. The strain profile of the 5th rib was checked with lateral and oblique strain profiles from post-mortem human subject (PMHS experiments. The influence of heart and lungs on the mechanical response of the model was assessed and the material data configuration, giving the most biofidelic thorax behaviour, was identified.

Magnetron-sputter deposition of Fe3S4 thin films and their conversion into pyrite (FeS2) by thermal sulfurization for photovoltaic applications

International Nuclear Information System (INIS)

Liu Hongfei; Chi Dongzhi

2012-01-01

The authors report on the fabrication of FeS 2 (pyrite) thin films by sulfurizing Fe 3 S 4 that were deposited by direct current magnetron sputtering at room temperature. Under the selected sputtering conditions, Fe 3 S 4 nanocrystal films are obtained and the nanocrystals tend to locally cluster and closely pack into ricelike nanoparticles with an increase in film thickness. Meanwhile, the film tends to crack when the film thickness is increased over ∼1.3 μm. The film cracking can be effectively suppressed by an introduction of a 3-nm Cu intermediate layer prior to Fe 3 S 4 deposition. However, an introduction of a 3-nm Al intermediate layer tends to enhance the film cracking. By post-growth thermal sulfurization of the Fe 3 S 4 thin films in a tube-furnace, FeS 2 with high phase purity, as determined by using x ray diffraction, is obtained. Optical absorption spectroscopy was employed to characterize the resultant FeS 2 thin films, which revealed two absorption edges at 0.9 and 1.2 eV, respectively. These two absorption edges are assigned to the direct bandgap (0.9 eV) and the indirect allowed transitions (1.2 eV) of FeS 2 , respectively.

Analysis of the width correlation in 54Fe(nγ)55Fe reaction

International Nuclear Information System (INIS)

Knat'ko, V.A.; Shimanovich, E.A.

1982-01-01

To find out structural effects manifesting themselves in the form of correlation between widths of different channels of γ decay of levels and violation of Porter-Thomas distribution, calculated are partial widths of levels for 20 high-energy γ transitions in the 54 Fe(nγ) 55 Fe reaction. Calculations are carried out for widths in relation to γ transitions on 8 low p levels of 55 Fe, for 100 sets of partial γ widths (20 widths in a set). Results of analysis of theoretical values of partial γ widths of s resonances are presented in the form of the table. Results, obtained, show that consideration of contributions into γ decay of one-particle-vibrational configurations improve the accordance with experimental data, in comparison with calculations according to the model of valent capture. It is concluded that properties of γ widths of 55 Fe resonances, calculated in studied model, agree satisfactorily with properties of experimental γ widths [ru

A model of Fe speciation and biogeochemistry at the Tropical Eastern North Atlantic Time-Series Observatory site

Science.gov (United States)

Ye, Y.; Völker, C.; Wolf-Gladrow, D. A.

2009-10-01

A one-dimensional model of Fe speciation and biogeochemistry, coupled with the General Ocean Turbulence Model (GOTM) and a NPZD-type ecosystem model, is applied for the Tropical Eastern North Atlantic Time-Series Observatory (TENATSO) site. Among diverse processes affecting Fe speciation, this study is focusing on investigating the role of dust particles in removing dissolved iron (DFe) by a more complex description of particle aggregation and sinking, and explaining the abundance of organic Fe-binding ligands by modelling their origin and fate. The vertical distribution of different particle classes in the model shows high sensitivity to changing aggregation rates. Using the aggregation rates from the sensitivity study in this work, modelled particle fluxes are close to observations, with dust particles dominating near the surface and aggregates deeper in the water column. POC export at 1000 m is a little higher than regional sediment trap measurements, suggesting further improvement of modelling particle aggregation, sinking or remineralisation. Modelled strong ligands have a high abundance near the surface and decline rapidly below the deep chlorophyll maximum, showing qualitative similarity to observations. Without production of strong ligands, phytoplankton concentration falls to 0 within the first 2 years in the model integration, caused by strong Fe-limitation. A nudging of total weak ligands towards a constant value is required for reproducing the observed nutrient-like profiles, assuming a decay time of 7 years for weak ligands. This indicates that weak ligands have a longer decay time and therefore cannot be modelled adequately in a one-dimensional model. The modelled DFe profile is strongly influenced by particle concentration and vertical distribution, because the most important removal of DFe in deeper waters is colloid formation and aggregation. Redissolution of particulate iron is required to reproduce an observed DFe profile at TENATSO site

A model of Fe speciation and biogeochemistry at the Tropical Eastern North Atlantic Time-Series Observatory site

Directory of Open Access Journals (Sweden)

Y. Ye

2009-10-01

Full Text Available A one-dimensional model of Fe speciation and biogeochemistry, coupled with the General Ocean Turbulence Model (GOTM and a NPZD-type ecosystem model, is applied for the Tropical Eastern North Atlantic Time-Series Observatory (TENATSO site. Among diverse processes affecting Fe speciation, this study is focusing on investigating the role of dust particles in removing dissolved iron (DFe by a more complex description of particle aggregation and sinking, and explaining the abundance of organic Fe-binding ligands by modelling their origin and fate.

The vertical distribution of different particle classes in the model shows high sensitivity to changing aggregation rates. Using the aggregation rates from the sensitivity study in this work, modelled particle fluxes are close to observations, with dust particles dominating near the surface and aggregates deeper in the water column. POC export at 1000 m is a little higher than regional sediment trap measurements, suggesting further improvement of modelling particle aggregation, sinking or remineralisation.

Modelled strong ligands have a high abundance near the surface and decline rapidly below the deep chlorophyll maximum, showing qualitative similarity to observations. Without production of strong ligands, phytoplankton concentration falls to 0 within the first 2 years in the model integration, caused by strong Fe-limitation. A nudging of total weak ligands towards a constant value is required for reproducing the observed nutrient-like profiles, assuming a decay time of 7 years for weak ligands. This indicates that weak ligands have a longer decay time and therefore cannot be modelled adequately in a one-dimensional model.

The modelled DFe profile is strongly influenced by particle concentration and vertical distribution, because the most important removal of DFe in deeper waters is colloid formation and aggregation. Redissolution of particulate iron is required to reproduce an

Detailed modeling of local anisotropy and transverse Ku interplay regarding hysteresis loop in FeCuNbSiB nanocrystalline ribbons

Science.gov (United States)

Geoffroy, Olivier; Boust, Nicolas; Chazal, Hervé; Flury, Sébastien; Roudet, James

2018-04-01

This article focuses on the modeling of the hysteresis loop featured by Fe-Cu-Nb-Si-B nanocrystalline alloys with transverse induced anisotropy. The magnetization reversal process of a magnetic correlated volume (CV), characterized by the induced anisotropy Ku, and a deviation of the local easy magnetization direction featuring the effect of a local incoherent anisotropy Ki, is analyzed, taking account of magnetostatic interactions. Solving the equations shows that considering a unique typical kind of CV does not enable accounting for both the domain pattern and the coercivity. Actually, the classical majority CVs obeying the random anisotropy model explains well the domain pattern but considering another kind of CVs, minority, mingled with classical ones, featuring a magnitude of Ki comparable to Ku, is necessary to account for coercivity. The model has been successfully compared with experimental data.

Magnetic-field-dependent morphology of self-organized Fe on stepped Si(111) surfaces

International Nuclear Information System (INIS)

Cougo dos Santos, M.; Geshev, J.; Pereira, L. G.; Schmidt, J. E.

2009-01-01

The present work reports on Fe thin films grown on vicinal Si(111) substrates via rf magnetron sputtering. The dependencies of the growth mode and magnetic properties of the obtained iron nanostructures on both crystallographic surface orientation and on the direction of the very weak stray magnetic field from the magnetron gun were studied. Scanning tunneling microscopy images showed strong dependence of the Fe grains' orientation on the stray field direction in relation to the substrate's steps demonstrating that, under appropriately directed magnetic field, Si surfaces can be used as templates for well-defined self-assembled iron nanostructures. Magneto-optical Kerr effect hysteresis loops showed an easy-axis coercivity almost one order of magnitude smaller for the film deposited with stray field applied along the steps, accompanied with a change in the magnetization reversal mode. Phenomenological models involving coherent rotation and/or domain-wall unpinning were used for the interpretation of these results.

Nematicity and Magnetism in FeSe and Other Families of Fe-Based Superconductors

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Youichi Yamakawa

2016-06-01

Full Text Available Nematicity and magnetism are two key features in Fe-based superconductors, and their interplay is one of the most important unsolved problems. In FeSe, the magnetic order is absent below the structural transition temperature T_{str}=90  K, in stark contrast to the fact that the magnetism emerges slightly below T_{str} in other families. To understand such amazing material dependence, we investigate the spin-fluctuation-mediated orbital order (n_{xz}≠n_{yz} by focusing on the orbital-spin interplay driven by the strong-coupling effect, called the vertex correction. This orbital-spin interplay is very strong in FeSe because of the small ratio between the Hund’s and Coulomb interactions (J[over ¯]/U[over ¯] and large d_{xz}, d_{yz}-orbital weight at the Fermi level. For this reason, in the FeSe model, the orbital order is established irrespective of the fact that the spin fluctuations are very weak, so the magnetism is absent below T_{str}. In contrast, in the LaFeAsO model, the magnetic order appears just below T_{str} both experimentally and theoretically. Thus, the orbital-spin interplay due to the vertex correction is the key ingredient in understanding the rich phase diagram with nematicity and magnetism in Fe-based superconductors in a unified way.

Phase analysis of Fe-nanowires encapsulated into multi-walled carbon nanotubes via 57Fe Moessbauer spectroscopy

International Nuclear Information System (INIS)

Ruskov, T.; Spirov, I.; Ritschel, M.; Mueller, C.; Leonhardt, A.; Ruskov, R.

2007-01-01

We have performed morphological analysis of samples of Fe-nanowires encapsulated into aligned multi-walled carbon nanotubes (Fe-MWCNT) via 57 Fe Moessbauer spectroscopy. The aligned Fe-MWCNTs were obtained by pyrolysis of ferrocene onto an oxidized Si substrate. Transmission Moessbauer spectroscopy (TMS) and back scattered conversion electron Moessbauer spectroscopy (CEMS) were applied in order to distinguish different Fe-phases and their spatial distribution within the whole sample and along the tubes' height. A characterization (on a large spatial scale) of the aligned CNT samples were performed by obtaining TMS spectra for selected spots positioned at different locations of the sample. While the total Fe content changes considerably from one location to another, the γ-Fe/α-Fe phase ratio is constant onto a relatively large area. Using TMS and CEMS for all aligned Fe-MWCNTs samples it is also shown that along the CNT axes, going to the top of the nanotube the relative content of the γ-Fe phase increases. Going to the opposite direction, i.e. towards the silicon substrate, the relative content of the Fe 3 C phase increases, that is in agreement with our previous works. The results of an additional Moessbauer spectroscopy experiment in TMS and CEMS modes performed on a non-aligned sample support the conclusion that in our case the iron phases in the channels of carbon nanotubes are spatially separated as individual nanoparticles. The relative intensity ratio of the α-Fe phase Moessbauer sextets show good magnetic texture along nanotubes axis for one of the aligned samples and the lack of such orientation for the others. (authors)

Study of interlayer coupling between FePt and FeCoB thin films through MgO spacer layer

Science.gov (United States)

Singh, Sadhana; Kumar, Dileep; Gupta, Mukul; Reddy, V. Raghvendra

2017-05-01

Interlayer exchange coupling between hard-FePt and soft-FeCoB magnetic layers has been studied with increasing thickness of insulator MgO spacer layer in FePt/MgO/FeCoB sandwiched structure. A series of the samples were prepared in identical condition using ion beam sputtering method and characterized for their magnetic and structural properties using magneto-optical Kerr effect (MOKE) and X-ray reflectivity measurements. The nature of coupling between FePt and FeCoB was found to be ferromagnetic which decreases exponentially with increasing thickness of MgO layer. At very low thickness of MgO layer, both layers were found strongly coupled thus exhibiting coherent magnetization reversal. At higher thickness, both layers were found decoupled and magnetization reversal occurred at different switching fields. Strong coupling at very low thickness is attributed to pin holes in MgO layer which lead to direct coupling whereas on increasing thickness, coupling may arise due to magneto-static interactions.

First principles calculations of the magnetic and hyperfine properties of Fe/N/Fe and Fe/O/Fe multilayers in the ground state of cohesive energy

Science.gov (United States)

dos Santos, A. V.; Samudio Pérez, C. A.; Muenchen, D.; Anibele, T. P.

2015-01-01

The ground state properties of Fe/N/Fe and Fe/O/Fe multilayers were investigated using the first principles calculations. The calculations were performed using the Linearized Augmented Plane Wave (LAPW) method implemented in the Wien2k code. A supercell consisting of one layer of nitride (or oxide) between two layers of Fe in the bcc structure was used to model the structure of the multilayer. The research in new materials also stimulated theoretical and experimental studies of iron-based nitrides due to their variety of structural and magnetic properties for the potential applications as in high strength steels and for high corrosion resistance. It is obvious from many reports that magnetic iron nitrides such as γ-Fe4N and α-Fe16N2 have interesting magnetic properties, among these a high magnetisation saturation and a high density crimp. However, although Fe-N films and multilayers have many potential applications, they can be produced in many ways and are being extensively studied from the theoretical point of view there is no detailed knowledge of their electronic structure. Clearly, efforts to understand the influence of the nitrogen atoms on the entire electronic structure are needed as to correctly interpret the observed changes in the magnetic properties when going from Fe-N bulk compounds to multilayer structures. Nevertheless, the N atoms are not solely responsible for electronics alterations in solid compounds. Theoretical results showed that Fe4X bulk compounds, where X is a variable atom with increasing atomic number (Z), the nature of bonding between X and adjacent Fe atoms changes from more covalent to more ionic and the magnetic moments of Fe also increase for Z=7, i.e. N. This is an indicative that atoms with a Z number higher than 7, i.e., O, can produce several new alterations in the entire magnetic properties of Fe multilayers. This paper presents the first results of an ab-initio electronic structure calculations, performed for Fe-N and Fe

Physical conditions in CaFe interstellar clouds

OpenAIRE

Gnacinski, P.; Krogulec, M.

2007-01-01

Interstellar clouds that exhibit strong Ca I and Fe I lines were called CaFe clouds. The ionisation equilibrium equations were used to model the column densities of Ca II, Ca I, K I, Na I, Fe I and Ti II in CaFe clouds. The chemical composition of CaFe clouds is that of the Solar System and no depletion of elements onto dust grains is seen. The CaFe clouds have high electron densities n=1 cm^-3 that leads to high column densities of neutral Ca and Fe.

Spin response in LiFeAs and NaFeAs iron-pnictides superconductors

Energy Technology Data Exchange (ETDEWEB)

Lochner, Felix; Ahn, Felix; Eremin, Ilya [Ruhr-Universitaet Bochum, Bochum (Germany)

2016-07-01

We analyze the spin susceptibility in LiFeAs and NaFeAs by using the ten-orbital tight-binding model that we fitted to the electronic band structure measured by recent ARPES experiments. We identify an effective five-band model for a weak k{sub z}-dependence. Besides we present the bare and RPA-susceptibility and its q{sub z} dependencies to study the magnetic instabilities and estimate the strength of intra-orbital and inter-orbital nesting.

Physiology, Fe(II oxidation, and Fe mineral formation by a marine planktonic cyanobacterium grown under ferruginous conditions

Directory of Open Access Journals (Sweden)

Elizabeth D. Swanner

2015-10-01

Full Text Available Evidence for Fe(II oxidation and deposition of Fe(III-bearing minerals from anoxic or redox-stratified Precambrian oceans has received support from decades of sedimentological and geochemical investigation of Banded Iron Formations (BIF. While the exact mechanisms of Fe(II oxidation remains equivocal, reaction with O2 in the marine water column, produced by cyanobacteria or early oxygenic phototrophs, was likely. In order to understand the role of cyanobacteria in the deposition of Fe(III minerals to BIF, we must first know how planktonic marine cyanobacteria respond to ferruginous (anoxic and Fe(II-rich waters in terms of growth, Fe uptake and homeostasis, and Fe mineral formation. We therefore grew the common marine cyanobacterium Synechococcus PCC 7002 in closed bottles that began anoxic, and contained Fe(II concentrations that span the range of possible concentrations in Precambrian seawater. These results, along with cell suspension experiments, indicate that Fe(II is likely oxidized by this strain via chemical oxidation with oxygen produced during photosynthesis, and not via any direct enzymatic or photosynthetic pathway. Imaging of the cell-mineral aggregates with scanning electron microscopy (SEM and confocal laser scanning microscopy (CLSM are consistent with extracellular precipitation of Fe(III (oxyhydroxide minerals, but that >10% of Fe(III sorbs to cell surfaces rather than precipitating. Proteomic experiments support the role of reactive oxygen species (ROS in Fe(II toxicity to Synechococcus PCC 7002. The proteome expressed under low Fe conditions included multiple siderophore biosynthesis and siderophore and Fe transporter proteins, but most siderophores are not expressed during growth with Fe(II. These results provide a mechanistic and quantitative framework for evaluating the geochemical consequences of perhaps life’s greatest metabolic innovation, i.e. the evolution and activity of oxygenic photosynthesis, in ferruginous

Fe-oxide Nanoparticles: a natural playground for testing the ISP model

International Nuclear Information System (INIS)

Allia, P

2014-01-01

Magnetic dipolar interaction plays a major role in systems of ferrimagnetic Fe-oxide nanoparticles. Dipolar interaction plays a role over a wide range of temperatures above blocking temperature and results in the onset of the Interacting Superparamagnetic (ISP) regime. In this paper, distinctive aspects and basic issues of the ISP model are discussed by exploiting the experimental data obtained in well-characterized magnetite nanoparticles

Structural Investigation of Fe-Ni-S and Fe-Ni-Si Melts by High-temperature Fluorescence XAFS Measurements

International Nuclear Information System (INIS)

Manghnani, Murli H.; Balogh, John; Hong Xinguo; Newville, Matthew; Amulele, G.

2007-01-01

Iron-nickel (Fe-Ni) alloy is regarded as the most abundant constituent of Earth's core, with an amount of 5.5 wt% Ni in the core based on geochemical and cosmochemical models. The structural role of nickel in liquid Fe-Ni alloys with light elements such as S or Si is poorly understood, largely because of the experimental difficulties of high-temperature melts. Recently, we have succeeded in acquiring Ni K-edge fluorescence x-ray absorption fine structure (XAFS) spectra of Fe-Ni-S and Fe-Ni-Si melts and alloys. Different structural environment of Ni atoms in Fe-Ni-S and Fe-Ni-Si melts is observed, supporting the effect of light elements in Fe-Ni melts

Knowledge Based Cloud FE simulation - data-driven material characterization guidelines for the hot stamping of aluminium alloys

Science.gov (United States)

Wang, Ailing; Zheng, Yang; Liu, Jun; El Fakir, Omer; Masen, Marc; Wang, Liliang

2016-08-01

The Knowledge Based Cloud FEA (KBC-FEA) simulation technique allows multiobjective FE simulations to be conducted on a cloud-computing environment, which effectively reduces computation time and expands the capability of FE simulation software. In this paper, a novel functional module was developed for the data mining of experimentally verified FE simulation results for metal forming processes obtained from KBC-FE. Through this functional module, the thermo-mechanical characteristics of a metal forming process were deduced, enabling a systematic and data-driven guideline for mechanical property characterization to be developed, which will directly guide the material tests for a metal forming process towards the most efficient and effective scheme. Successful application of this data-driven guideline would reduce the efforts for material characterization, leading to the development of more accurate material models, which in turn enhance the accuracy of FE simulations.

Moessbauer spectroscopic determination of magnetic moments of Fe3+ and Co2+ in substituted barium hexaferrite, Ba(Co,Ti)xFe(12-2x)O19

International Nuclear Information System (INIS)

Williams, J.M.; Adetunji, J.; Gregori, M.

2000-01-01

We report the distribution of magnetic moments of Fe 3+ and Co 2+ in Co 2+ -, Ti 4+ -substituted M-type barium hexaferrite, Ba(Co,Ti) x Fe (12-2x) O 19 , as a function of doping rate, x. The substitution, x, for iron has been varied with x=0, 0.25, 0.50, 0.70 and 0.85. The magnetic moments of Fe 3+ and Co 2+ were calculated from the combined results of Moessbauer measurements for Fe 3+ ions in the sublattices and neutron diffraction data for the total moments of Fe 3+ and Co 2+ . A comparison of the signs of the magnetic moments of Fe 3+ and Co 2+ ions enabled us to attribute spin directions of the Co 2+ ions in the sublattices of the substituted ferrite samples. The spin directions of Co 2+ are opposite to those of Fe 3+ in the 4f 2 and 2b sublattices. They are reversed from the original directions in the 4f 1 and 12K sublattices when the value of x≥0.70. A quantitative analysis shows that Co 2+ and Ti 4+ ions are preferably substituted into 4f 2 and 12K sublattices, respectively. In addition, while the hyperfine field of Fe 3+ in the 2b sublattice gives rise to the 2b-4f 2 interaction it is the partially substituted Co 2+ ions in the 4f 1 and 12K sublattices that contribute to the near neighbour 2a-4f 1 and 2b-12K types of interaction

Phototrophic Fe(II-oxidation in the chemocline of a ferruginous meromictic lake

Directory of Open Access Journals (Sweden)

Xavier Alexis eWalter

2014-12-01

Full Text Available Precambrian Banded Iron Formation (BIF deposition was conventionally attributed to the precipitation of iron-oxides resulting from the abiotic reaction of ferrous iron (Fe(II with photosynthetically-produced oxygen. Earliest traces of oxygen date from 2.7 Ga, thus raising questions as to what may have caused BIF precipitation before oxygenic photosynthesis evolved. The discovery of anoxygenic phototrophic bacteria thriving through the oxidation of Fe(II has provided support for a biological origin for some BIFs, but despite reports suggesting that anoxygenic phototrophs may oxidize Fe(II in the environment, a model ecosystem of an ancient ocean where they are demonstrably active was lacking. Here we show that anoxygenic phototrophic bacteria contribute to Fe(II oxidation in the water column of the ferruginous sulfate-poor, meromictic lake La Cruz (Spain. We observed in-situ photoferrotrophic activity through stimulation of phototrophic carbon uptake in the presence of Fe(II, and determined light-dependent Fe(II-oxidation by the natural chemocline microbiota. Moreover, a photoferrotrophic bacterium most closely related to Chlorobium ferrooxidans was enriched from the ferruginous water column. Our study for the first time demonstrates a direct link between anoxygenic photoferrotrophy and the anoxic precipitation of Fe(III-oxides in a ferruginous water column, providing a plausible mechanism for the bacterial origin of BIF’s before the advent of free oxygen.

Transient field measurements on 56Fe- and 80Se-ions using segmented Fe-layers

International Nuclear Information System (INIS)

Busch, H.; Kremeyer, S.; Meens, A.; Maier-Komor, P.

1996-01-01

Measurements of transient magnetic fields (TF) were performed on swift heavy ions of 56 Fe and 80 Se, with Coulomb excitation of their first 2 + state as probe, traversing thin Fe layers with segmented and unsegmented structures. The 50 μm x 50 μm squares of the segments were accomplished applying the techniques of photolithography and ion etching. The magnitude of the TF deduced clearly shows that by segmentation of the targets the ion beam induced attenuations can be eliminated. This finding has direct applications to g-factor measurements. (orig.)

Fe/Fe3C decorated 3-D porous nitrogen-doped graphene as a cathode material for rechargeable Li–O2 batteries

International Nuclear Information System (INIS)

Lai, Yanqing; Chen, Wei; Zhang, Zhian; Qu, Yaohui; Gan, Yongqing; Li, Jie

2016-01-01

Graphical abstract: Fe/Fe 3 C decorated 3-D porous N-doped graphene are prepaed by a one-step carbonization process, with MOF as the structure-directing agent. The method provides a simple and scalable route for preparing 3-D porous graphene materials.The as-prepared material possesses an excellent bi-functional electrocatalytic activity. While applied as the cathode materials of Li–O 2 batteries, the cell exihibits high capacity and considerable rate capability. - Highlights: • A facile simple strategy is employed to in-situ fabricate Fe/Fe 3 C decorated 3-D porous nitrogen-doped graphene. • MIL-100(Fe), a kind of metal-organic framework, is proved playing a structure-directing role in this advanced synthesis route. • This material possesses excellent bi-functional electro-catalytic activity for ORR and OER and shows good electrochemical performance while used as cathode material for Li–O 2 batteries. • The MOF-assisted synthesis method would be a promising new strategy for the synthesis of 3-D porous graphene materials. - Abstract: Fe/Fe 3 C decorated 3-D porous N-doped graphene (F-PNG) is designed and synthesized via a one-step carbonization route. During the process, MIL-100(Fe), a kind of metal organic frameworks (MOFs) plays a structure-directing role. It is found that F-PNG with 3-D porous structure is constituted by N-doped graphene and extremely small Fe/Fe 3 C particles uniformly distribute on the surface of graphene. This rationally designed F-PNG possesses excellent oxygen reduction reaction and oxygen evolution reaction bifunctional electrocatalytic activity. While the material is explored as a cathode of Li–O 2 batteries, it exhibits excellent electrochemical performances, delivering a discharge voltage platform of ∼2.91 V and a charge voltage platform of ∼3.52 V at 0.1 mA cm −2 , showing a good cycle performance and having a discharge capacity of ∼7150 mAh g −1 carbon+catalyst at 0.1 mA cm −2 . The excellent performance of

Magnetocrystalline anisotropy and magnetic domain structure of ErFe{sub 11}Ti and HoFe{sub 11}Ti compounds

Energy Technology Data Exchange (ETDEWEB)

Pastushenkov, Yury G. [Physics Department of Tver State University, 17000 Tver (Russian Federation); Skokov, Konstantin P. [Physics Department of Tver State University, 17000 Tver (Russian Federation); Skourski, Yury [Leibniz-Institute for Solid State and Material Research, 01171 Dresden (Germany); Lebedeva, Ludmila [Physics Department of Tver State University, 17000 Tver (Russian Federation); Ivanova, Tatyana [Physics Department of Moscow Stae University, 119889 Moscow (Russian Federation); Grushichev, Anton [Physics Department of Tver State University, 17000 Tver (Russian Federation)]. E-mail: yupast@tversu.ru; Mueller, Karl-Hartmut [Leibniz-Institute for Solid State and Material Research, 01171 Dresden (Germany)

2006-05-15

Tetragonal ThMn{sub 12}-type single crystalline ErFe{sub 11}Ti and HoFe{sub 11}Ti samples have been investigated by magnetization measurements and by observations of the magnetic domain structure at various temperatures between 10 and 300K. The magnetic structure of ErFe{sub 11}Ti changes from room temperature 'easy axis' (c-axis) type to conical at spin-reorientation temperature T{sub SR}=50K. The HoFe{sub 11}Ti has a metastable anisotropy energy minimum in the a-direction at T<40K. It leads to a first-order magnetization process detected by magnetization measurements along the a-axis in this temperature region.

Behaviour of Fe4O5-Mg2Fe2O5 solid solutions and their relation to coexisting Mg-Fe silicates and oxide phases

Science.gov (United States)

Uenver-Thiele, Laura; Woodland, Alan B.; Miyajima, Nobuyoshi; Ballaran, Tiziana Boffa; Frost, Daniel J.

2018-03-01

Experiments at high pressures and temperatures were carried out (1) to investigate the crystal-chemical behaviour of Fe4O5-Mg2Fe2O5 solid solutions and (2) to explore the phase relations involving (Mg,Fe)2Fe2O5 (denoted as O5-phase) and Mg-Fe silicates. Multi-anvil experiments were performed at 11-20 GPa and 1100-1600 °C using different starting compositions including two that were Si-bearing. In Si-free experiments the O5-phase coexists with Fe2O3, hp-(Mg,Fe)Fe2O4, (Mg,Fe)3Fe4O9 or an unquenchable phase of different stoichiometry. Si-bearing experiments yielded phase assemblages consisting of the O5-phase together with olivine, wadsleyite or ringwoodite, majoritic garnet or Fe3+-bearing phase B. However, (Mg,Fe)2Fe2O5 does not incorporate Si. Electron microprobe analyses revealed that phase B incorporates significant amounts of Fe2+ and Fe3+ (at least 1.0 cations Fe per formula unit). Fe-L2,3-edge energy-loss near-edge structure spectra confirm the presence of ferric iron [Fe3+/Fetot = 0.41(4)] and indicate substitution according to the following charge-balanced exchange: [4]Si4+ + [6]Mg2+ = 2Fe3+. The ability to accommodate Fe2+ and Fe3+ makes this potential "water-storing" mineral interesting since such substitutions should enlarge its stability field. The thermodynamic properties of Mg2Fe2O5 have been refined, yielding H°1bar,298 = - 1981.5 kJ mol- 1. Solid solution is complete across the Fe4O5-Mg2Fe2O5 binary. Molar volume decreases essentially linearly with increasing Mg content, consistent with ideal mixing behaviour. The partitioning of Mg and Fe2+ with silicates indicates that (Mg,Fe)2Fe2O5 has a strong preference for Fe2+. Modelling of partitioning with olivine is consistent with the O5-phase exhibiting ideal mixing behaviour. Mg-Fe2+ partitioning between (Mg,Fe)2Fe2O5 and ringwoodite or wadsleyite is influenced by the presence of Fe3+ and OH incorporation in the silicate phases.

Multi-scale modelling of radiation damage in Fe-Cr based on ab initio electronic structure calculations

International Nuclear Information System (INIS)

Olsson, Paer

2004-04-01

The efficiency of fast neutron reactors, such as for fusion, breeding and transmutation, depend strongly on the neutron radiation resistance of the materials used in the reactors. The binary Fe-Cr alloy, which has many attractive properties in this regard, is the base for the best steels of today which are, however, still not up to the required standards. Therefore, substantial effort has been devoted to finding new materials that can cope with the demands better. Experimental studies must be complemented with extensive theoretical modelling in order to understand the effects that different alloying elements has on the resistance properties of materials. To this end, the first steps of multi-scale modelling has been taken, starting out with ab initio calculations of the electronic structure of the complete concentration range range of the disordered binary Fe-C alloy. The mixing enthalpy of Fe-Cr has been quantitatively predicted and has, together with data from literature, been used in order to fit two sets of interatomic potentials for the purpose of simulating defect evolution with molecular dynamics and kinetic Monte-Carlo codes. These dedicated Fe-Cr alloy potentials are new and represent important additions to the pure element potentials that can be found in literature

Multi-scale modelling of radiation damage in Fe-Cr based on ab initio electronic structure calculations

Energy Technology Data Exchange (ETDEWEB)

Olsson, Paer

2004-04-01

The efficiency of fast neutron reactors, such as for fusion, breeding and transmutation, depend strongly on the neutron radiation resistance of the materials used in the reactors. The binary Fe-Cr alloy, which has many attractive properties in this regard, is the base for the best steels of today which are, however, still not up to the required standards. Therefore, substantial effort has been devoted to finding new materials that can cope with the demands better. Experimental studies must be complemented with extensive theoretical modelling in order to understand the effects that different alloying elements has on the resistance properties of materials. To this end, the first steps of multi-scale modelling has been taken, starting out with ab initio calculations of the electronic structure of the complete concentration range range of the disordered binary Fe-C alloy. The mixing enthalpy of Fe-Cr has been quantitatively predicted and has, together with data from literature, been used in order to fit two sets of interatomic potentials for the purpose of simulating defect evolution with molecular dynamics and kinetic Monte-Carlo codes. These dedicated Fe-Cr alloy potentials are new and represent important additions to the pure element potentials that can be found in literature.

Comparison of NGA-West2 directivity models

Science.gov (United States)

Spudich, Paul A.; Rowshandel, Badie; Shahi, Shrey; Baker, Jack W.; Chiou, Brian S-J

2014-01-01

Five directivity models have been developed based on data from the NGA-West2 database and based on numerical simulations of large strike-slip and reverse-slip earthquakes. All models avoid the use of normalized rupture dimension, enabling them to scale up to the largest earthquakes in a physically reasonable way. Four of the five models are explicitly “narrow-band” (in which the effect of directivity is maximum at a specific period that is a function of earthquake magnitude). Several strategies for determining the zero-level for directivity have been developed. We show comparisons of maps of the directivity amplification. This comparison suggests that the predicted geographic distributions of directivity amplification are dominated by effects of the models' assumptions, and more than one model should be used for ruptures dipping less than about 65 degrees.

The Partial Molar Volume and Compressibility of the FeO Component in Model Basalts (Mixed CaAl2Si2O8-CaMgSi2O6-CaFeSi2O6 Liquids) at 0 GPa: evidence of Fe2+ in 6-fold coordination

Science.gov (United States)

Guo, X.; Lange, R. A.; Ai, Y.

2010-12-01

FeO is an important component in magmatic liquids and yet its partial molar volume at one bar is not as well known as that for Fe2O3 because of the difficulty of performing double-bob density measurements under reducing conditions. Moreover, there is growing evidence from spectroscopic studies that Fe2+ occurs in 4, 5, and 6-fold coordination in silicate melts, and it is expected that the partial molar volume and compressibility of the FeO component will vary accordingly. We have conducted both density and relaxed sound speed measurements on four liquids in the An-Di-Hd (CaAl2Si2O8-CaMgSi2O6-CaFeSi2O6) system: (1) Di-Hd (50:50), (2) An-Hd (50:50), (3) An-Di-Hd (33:33:33) and (4) Hd (100). Densities were measured between 1573 and 1838 K at one bar with the double-bob Archimedean method using molybdenum bobs and crucibles in a reducing gas (1%CO-99%Ar) environment. The sound speeds were measured under similar conditions with a frequency-sweep acoustic interferometer, and used to calculate isothermal compressibility. All the density data for the three multi-component (model basalt) liquids were combined with density data on SiO2-Al2O3-CaO-MgO-K2O-Na2O liquids (Lange, 1997) in a fit to a linear volume equation; the results lead to a partial molar volume (±1σ) for FeO =11.7 ± 0.3(±1σ) cm3/mol at 1723 K. This value is similar to that for crystalline FeO at 298 K (halite structure; 12.06 cm3/mol), which suggests an average Fe2+ coordination of ~6 in these model basalt compositions. In contrast, the fitted partial molar volume of FeO in pure hedenbergite liquid is 14.6 ± 0.3 at 1723 K, which is consistent with an average Fe2+ coordination of 4.3 derived from EXAFS spectroscopy (Rossano, 2000). Similarly, all the compressibility data for the three multi-component liquids were combined with compressibility data on SiO2-Al2O3-CaO-MgO liquids (Ai and Lange, 2008) in a fit to an ideal mixing model for melt compressibility; the results lead to a partial molar

Hot-working behavior of cast Pr-Fe-B magnets

International Nuclear Information System (INIS)

Shimoda, T.; Akioka, K.; Kobayashi, O.; Yamagami, T.; Ohki, T.; Miyagawa, M.; Yuri, T.

1989-01-01

The hot-working behavior of cast Pr-Fe-B magnets is investigated. The hot-working is done both at a low strain rate (hot-pressing) and a high strain rate (hot-rolling). Magnetic alignment induced by the hot-working is found to be closely related to the macrostructure of the cast ingots and the direction of principal stress. The appropriate structure is a columnar structure. The c-axis of the Pr2Fe14B phase is lying in the plane perpendicular to the growth direction of the dendrites. The principal stress during working should be given perpendicular to the growth direction

Photoelectron diffraction of magnetic ultrathin films: Fe/Cu(001)

Energy Technology Data Exchange (ETDEWEB)

Tobin, J.G. (Lawrence Livermore National Lab., CA (USA)); Wagner, M.K. (Wisconsin Univ., Madison, WI (USA). Dept. of Chemistry); Guo, X.Q.; Tong, S.Y. (Wisconsin Univ., Milwaukee, WI (USA). Dept. of Physics)

1991-01-03

The preliminary results of an ongoing investigation of Fe/Cu(001) are presented here. Energy dependent photoelectron diffraction, including the spin-dependent variant using the multiplet split Fe3s state, is being used to investigate the nanoscale structures formed by near-monolayer deposits of Fe onto Cu(001). Core-level photoemission from the Fe3p and Fe3s states has been generated using synchrotron radiation as the tunable excitation source. Tentatively, a comparison of the experimental Fe3p cross section measurements with multiple scattering calculations indicates that the Fe is in a fourfold hollow site with a spacing of 3.6{Angstrom} between it and the atom directly beneath it, in the third layer. This is consistent with an FCC structure. The possibility of utilizing spin-dependent photoelectron diffraction to investigate magnetic ultrathin films will be demonstrated, using our preliminary spectra of the multiplet-split Fe3s os near-monolayer Fe/Cu(001). 18 refs., 10 figs.

Protein profile of Beta vulgaris leaf apoplastic fluid and changes induced by Fe deficiency and Fe resupply

Directory of Open Access Journals (Sweden)

Laura eCeballos-Laita

2015-03-01

Full Text Available The fluid collected by direct leaf centrifugation has been used to study the proteome of the sugar beet apoplastic fluid as well as the changes induced by Fe deficiency and Fe resupply to Fe-deficient plants in the protein profile. Plants were grown in Fe-sufficient and Fe-deficient conditions, and Fe resupply was carried out with 45 μM Fe(III-EDTA for 24 h. Protein extracts of leaf apoplastic fluid were analyzed by two-dimensional isoelectric focusing-SDS-PAGE electrophoresis. Gel image analysis revealed 203 consistent spots, and proteins in 81% of them (164 were identified by nLC-MS/MS using a custom made reference repository of beet protein sequences. When redundant UniProt entries were deleted, a non-redundant leaf apoplastic proteome consisting of 109 proteins was obtained. TargetP and SecretomeP algorithms predicted that 63% of them were secretory proteins. Functional classification of the non-redundant proteins indicated that stress and defense, protein metabolism, cell wall and C metabolism accounted for approximately 75% of the identified proteome. The effects of Fe-deficiency on the leaf apoplast proteome were limited, with only five spots (2.5% changing in relative abundance, thus suggesting that protein homeostasis in the leaf apoplast fluid is well maintained upon Fe shortage. The identification of three chitinase isoforms among proteins increasing in relative abundance with Fe-deficiency suggests that one of the few effects of Fe deficiency in the leaf apoplast proteome includes cell wall modifications. Iron resupply to Fe deficient plants changed the relative abundance of 16 spots when compared to either Fe-sufficient or Fe-deficient samples. Proteins identified in these spots can be broadly classified as those responding to Fe-resupply, which included defense and cell wall related proteins, and non-responsive, which are mainly protein metabolism related proteins and whose changes in relative abundance followed the same trend as

Analysis of lithium deinsertion/insertion in Li{sub y}FePO{sub 4} with a simple mathematical model

Energy Technology Data Exchange (ETDEWEB)

Delacourt, C., E-mail: charles.delacourt@u-picardie.fr [Laboratoire de Reactivite et de Chimie des Solides, CNRS UMR 6007, Universite de Picardie Jules Verne (France); Safari, M. [Laboratoire de Reactivite et de Chimie des Solides, CNRS UMR 6007, Universite de Picardie Jules Verne (France)

2011-05-30

Highlights: > An analysis of the onsets of charge/discharge curves of Li{sub y}FePO{sub 4} is performed by means of a mathematical model. > It reveals a dependence of the apparent 'particle radius' on the current density. > The mosaic model, introduced some years ago for lithium insertion/deinsertion in Li{sub y}FePO{sub 4}, is invoked to account for this unusual dependence. - Abstract: The onset of experimental galvanostatic charge/discharge data of Li{sub y}FePO{sub 4} at low current density and at room temperature is analyzed using a single-particle mathematical model. The model contains only two adjustable parameters, namely one related to solid-state diffusion in the active particle and another one related to the surface resistance of the particle. The analysis reveals that these two parameters depend on the current density in a similar manner, meaning that there exists a correlation between them. An immediate consequence is that the onset of the experimental charge/discharge curves is properly modeled with the particle radius as a unique parameter depending on the current density. Hypotheses are made to shed light on this unusual dependence.

SUPERNOVA PROPAGATION AND CLOUD ENRICHMENT: A NEW MODEL FOR THE ORIGIN OF 60Fe IN THE EARLY SOLAR SYSTEM

International Nuclear Information System (INIS)

Gounelle, Matthieu; Meibom, Anders; Hennebelle, Patrick; Inutsuka, Shu-ichiro

2009-01-01

The radioactive isotope 60 Fe (T 1/2 = 1.5 Myr) was present in the early solar system. It is unlikely that it was injected directly into the nascent solar system by a single, nearby supernova (SN). It is proposed instead that it was inherited during the molecular cloud (MC) stage from several SNe belonging to previous episodes of star formation. The expected abundance of 60 Fe in star-forming regions is estimated taking into account the stochasticity of the star-forming process, and it is showed that many MCs are expected to contain 60 Fe (and possibly 26 Al [T 1/2 = 0.74 Myr]) at a level compatible with that of the nascent solar system. Therefore, no special explanation is needed to account for our solar system's formation.

Accumulation of Fe oxyhydroxides in the Peruvian oxygen deficient zone implies non-oxygen dependent Fe oxidation

Science.gov (United States)

Heller, Maija I.; Lam, Phoebe J.; Moffett, James W.; Till, Claire P.; Lee, Jong-Mi; Toner, Brandy M.; Marcus, Matthew A.

2017-08-01

Oxygen minimum zones (OMZs) have been proposed to be an important source of dissolved iron (Fe) into the interior ocean. However, previous studies in OMZs have shown a sharp decrease in total dissolved Fe (dFe) and/or dissolved Fe(II) (dFe(II)) concentrations at the shelf-break, despite constant temperature, salinity and continued lack of oxygen across the shelf-break. The loss of both total dFe and dFe(II) suggests a conversion of the dFe to particulate form, but studies that have coupled the reduction-oxidation (redox) speciation of both dissolved and particulate phases have not previously been done. Here we have measured the redox speciation and concentrations of both dissolved and particulate forms of Fe in samples collected during the U.S. GEOTRACES Eastern tropical Pacific Zonal Transect (EPZT) cruise in 2013 (GP16). This complete data set allows us to assess possible mechanisms for loss of dFe. We observed an offshore loss of dFe(II) within the oxygen deficient zone (ODZ), where dissolved oxygen is undetectable, accompanied by an increase in total particulate Fe (pFe). Total pFe concentrations were highest in the upper ODZ. X-ray absorption spectroscopy revealed that the pFe maximum was primarily in the Fe(III) form as Fe(III) oxyhydroxides. The remarkable similarity in the distributions of total particulate iron and nitrite suggests a role for nitrite in the oxidation of dFe(II) to pFe(III). We present a conceptual model for the rapid redox cycling of Fe that occurs in ODZs, despite the absence of oxygen.

Abiotic Deposition of Fe Complexes onto Leptothrix Sheaths

Science.gov (United States)

Kunoh, Tatsuki; Hashimoto, Hideki; McFarlane, Ian R.; Hayashi, Naoaki; Suzuki, Tomoko; Taketa, Eisuke; Tamura, Katsunori; Takano, Mikio; El-Naggar, Mohamed Y.; Kunoh, Hitoshi; Takada, Jun

2016-01-01

Bacteria classified in species of the genus Leptothrix produce extracellular, microtubular, Fe-encrusted sheaths. The encrustation has been previously linked to bacterial Fe oxidases, which oxidize Fe(II) to Fe(III) and/or active groups of bacterial exopolymers within sheaths to attract and bind aqueous-phase inorganics. When L. cholodnii SP-6 cells were cultured in media amended with high Fe(II) concentrations, Fe(III) precipitates visibly formed immediately after addition of Fe(II) to the medium, suggesting prompt abiotic oxidation of Fe(II) to Fe(III). Intriguingly, these precipitates were deposited onto the sheath surface of bacterial cells as the population was actively growing. When Fe(III) was added to the medium, similar precipitates formed in the medium first and were abiotically deposited onto the sheath surfaces. The precipitates in the Fe(II) medium were composed of assemblies of globular, amorphous particles (ca. 50 nm diameter), while those in the Fe(III) medium were composed of large, aggregated particles (≥3 µm diameter) with a similar amorphous structure. These precipitates also adhered to cell-free sheaths. We thus concluded that direct abiotic deposition of Fe complexes onto the sheath surface occurs independently of cellular activity in liquid media containing Fe salts, although it remains unclear how this deposition is associated with the previously proposed mechanisms (oxidation enzyme- and/or active group of organic components-involved) of Fe encrustation of the Leptothrix sheaths. PMID:27271677

Abiotic Deposition of Fe Complexes onto Leptothrix Sheaths

Directory of Open Access Journals (Sweden)

Tatsuki Kunoh

2016-06-01

Full Text Available Bacteria classified in species of the genus Leptothrix produce extracellular, microtubular, Fe-encrusted sheaths. The encrustation has been previously linked to bacterial Fe oxidases, which oxidize Fe(II to Fe(III and/or active groups of bacterial exopolymers within sheaths to attract and bind aqueous-phase inorganics. When L. cholodnii SP-6 cells were cultured in media amended with high Fe(II concentrations, Fe(III precipitates visibly formed immediately after addition of Fe(II to the medium, suggesting prompt abiotic oxidation of Fe(II to Fe(III. Intriguingly, these precipitates were deposited onto the sheath surface of bacterial cells as the population was actively growing. When Fe(III was added to the medium, similar precipitates formed in the medium first and were abiotically deposited onto the sheath surfaces. The precipitates in the Fe(II medium were composed of assemblies of globular, amorphous particles (ca. 50 nm diameter, while those in the Fe(III medium were composed of large, aggregated particles (≥3 µm diameter with a similar amorphous structure. These precipitates also adhered to cell-free sheaths. We thus concluded that direct abiotic deposition of Fe complexes onto the sheath surface occurs independently of cellular activity in liquid media containing Fe salts, although it remains unclear how this deposition is associated with the previously proposed mechanisms (oxidation enzyme- and/or active group of organic components-involved of Fe encrustation of the Leptothrix sheaths.

Controls of Ca/Mg/Fe activity ratios in pore water chemistry models of the Callovian-Oxfordian clay formation

International Nuclear Information System (INIS)

Lerouge, C.; Grangeon, S.; Wille, G.; Flehoc, C.; Gailhanou, H.; Gaucher, E.C.; Tournassat, C.; Vinsot, A.; Made, B.; Altmann, S.

2013-01-01

In the pore water chemistry model of the Callovian-Oxfordian clay formation, the divalent cations Ca, Mg, and Fe are controlled by equilibrium reactions with pure carbonates: calcite for Ca, dolomite for Mg, and siderite for Fe. Results of a petrological study and computing of the Ca/Mg and Ca/Fe activity ratios based on natural pore water chemistry provide evidence that equilibrium with pure calcite and pure dolomite is a reasonable assumption for undisturbed pore waters; on the other hand, siderite cannot be considered at equilibrium with pore waters at the formation scale. (authors)

Controls of Ca/Mg/Fe activity ratios in pore water chemistry models of the Callovian-Oxfordian clay formation

Energy Technology Data Exchange (ETDEWEB)

Lerouge, C.; Grangeon, S.; Wille, G.; Flehoc, C.; Gailhanou, H.; Gaucher, E.C.; Tournassat, C. [BRGM av. Claude Guillemin BP6009 45060 Orleans cedex 2 (France); Vinsot, A. [ANDRA Meuse/Haute-Marne Underground research Laboratory (URL), RD 960, 55290 Bure (France); Made, B.; Altmann, S. [ANDRA - Parc de la Croix Blanche, 1-7 rue Jean Monnet, 92298 Chatenay-Malabry Cedex (France)

2013-07-01

In the pore water chemistry model of the Callovian-Oxfordian clay formation, the divalent cations Ca, Mg, and Fe are controlled by equilibrium reactions with pure carbonates: calcite for Ca, dolomite for Mg, and siderite for Fe. Results of a petrological study and computing of the Ca/Mg and Ca/Fe activity ratios based on natural pore water chemistry provide evidence that equilibrium with pure calcite and pure dolomite is a reasonable assumption for undisturbed pore waters; on the other hand, siderite cannot be considered at equilibrium with pore waters at the formation scale. (authors)

Iron metal production in silicate melts through the direct reduction of Fe/II/ by Ti/III/, Cr/II/, and Eu/II/. [in lunar basalts

Science.gov (United States)

Schreiber, H. D.; Balazs, G. B.; Shaffer, A. P.; Jamison, P. L.

1982-01-01

The production of metallic iron in silicate melts by chemical reactions of Ti(3+), Cr(2+), and Eu(2+) with Fe(2+) is demonstrated under experimental conditions in a simplified basaltic liquid. These reactions form a basis for interpreting the role of isochemical valency exchange models in explanations for the reduced nature of lunar basalts. The redox couples are individually investigated in the silicate melt to ascertain reference redox ratios that are independent of mutual interactions. These studies also provide calibrations of spectral absorptions of the Fe(2+) and Ti(2+) species in these glasses. Subsequent spectrophotometric analyses of Fe(2+) and Ti(2+) in glasses doped with both iron and titanium and of Fe(2+) in glasses doped with either iron and chromium or iron and europium ascertain the degree of mutual interactions in these dual-doped glasses.

Assessment of cancellous bone mechanical properties from micro-FE models based on micro-CT, pQCT and MR images.

NARCIS (Netherlands)

Rietbergen, van B.; Majumdar, S.; Pistoia, W.; Newitt, D.C.; Kothari, M.; Laib, A.; Rüegsegger, P.

1998-01-01

Recently, new micro-finite element (micro-FE) techniques have been introduced to calculate cancellous bone mechanical properties directly from high-resolution images of its internal architecture. Also recently, new peripheral quantitative computed tomography (pQCT) and magnetic resonance (MR)

Study of dipole interaction in micron-width NiFe/Cu/NiFe/NiO wire using exchange anisotropy

International Nuclear Information System (INIS)

Kimura, Takashi; Itagaki, Yoshio; Wakaya, Fujio; Gamo, Kenji

2001-01-01

The dipole interaction between a NiFe layer pinned by a NiO and a free NiFe layer in a micron-wide NiFe/Cu/NiFe/NiO wire was studied by changing the direction of the exchange bias from the NiO layer. The effect of the dipole interaction when the exchange bias was perpendicular to the wire axis was larger than that when the exchange bias was parallel to the wire axis, and was consistently explained by the stray field caused by the magnetic charges of the pinned layer. It was demonstrated that this method, using exchange anisotropy, is useful for investigating the dipole interaction between ferromagnetic materials separated by a nonmagnetic material in small-scale magnetic multilayers. [copyright] 2001 American Institute of Physics

Investigation of coercivity for electroplated Fe-Ni thick films

Science.gov (United States)

Yanai, T.; Eguchi, K.; Koda, K.; Kaji, J.; Aramaki, H.; Takashima, K.; Nakano, M.; Fukunaga, H.

2018-05-01

We have already reported Fe-Ni firms with good soft magnetic properties prepared by using an electroplating method. In our previous studies, we prepared the Fe-Ni films from citric-acid-based baths (CA-baths) and ammonium-chloride-based ones (AC-baths), and confirmed that the coercivity for the AC-baths was lower than that for the CA-baths. In the present study, we investigated reasons for the lower coercivity for the AC-baths to further improve the soft magnetic properties. From an observation of magnetic domains of the Fe22Ni78 films, we found that Fe22Ni78 film for AC-bath had a magnetic anisotropy in the width direction, and also found that the coercivity in the width direction was lower than the longitudinal one for the AC-bath. As an annealing for a stress relaxation in the films reduced the difference in the coercivity, we considered that the anisotropy is attributed to the magneto-elastic effect.

LiFePO4 Nanostructures Fabricated from Iron(III) Phosphate (FePO4 x 2H2O) by Hydrothermal Method.

Science.gov (United States)

Saji, Viswanathan S; Song, Hyun-Kon

2015-01-01

Electrode materials having nanometer scale dimensions are expected to have property enhancements due to enhanced surface area and mass/charge transport kinetics. This is particularly relevant to intrinsically low electronically conductive materials such as lithium iron phosphate (LiFePO4), which is of recent research interest as a high performance intercalation electrode material for Li-ion batteries. Many of the reported works on LiFePO4 synthesis are unattractive either due to the high cost of raw materials or due to the complex synthesis technique. In this direction, synthesis of LiFePO4 directly from inexpensive FePO4 shows promise.The present study reports LiFePO4 nanostructures prepared from iron (III) phosphate (FePO4 x 2H2O) by precipitation-hydrothermal method. The sintered powder was characterized by X-ray diffractometry (XRD), X-ray photoelectron spectroscopy (XPS), Inductive coupled plasma-optical emission spectroscopy (ICP-OES), and Electron microscopy (SEM and TEM). Two synthesis methods, viz. bulk synthesis and anodized aluminum oxide (AAO) template-assisted synthesis are reported. By bulk synthesis, micro-sized particles having peculiar surface nanostructuring were formed at precipitation pH of 6.0 to 7.5 whereas typical nanosized LiFePO4 resulted at pH ≥ 8.0. An in-situ precipitation strategy inside the pores of AAO utilizing the spin coating was utilized for the AAO-template-assisted synthesis. The template with pores filled with the precipitate was subsequently subjected to hydrothermal process and high temperature sintering to fabricate compact rod-like structures.

Towards a measurement of the half-life of {sup 60}Fe for stellar and early Solar System models

Energy Technology Data Exchange (ETDEWEB)

Ostdiek, K.; Anderson, T. [University of Notre Dame, Notre Dame, IN 46556 (United States); Bauder, W. [University of Notre Dame, Notre Dame, IN 46556 (United States); Argonne National Laboratory, 9700 South Cass Avenue, Lemont, IL 60439 (United States); Bowers, M.; Collon, P. [University of Notre Dame, Notre Dame, IN 46556 (United States); Dressler, R. [Paul Scherrer Institute – Laboratory for Radiochemistry and Environmental Chemistry, 5232 Villigen (Switzerland); Greene, J. [Argonne National Laboratory, 9700 South Cass Avenue, Lemont, IL 60439 (United States); Kutschera, W. [Vienna Environmental Research Accelerator Laboratory, Waehringer Strasse 17, 1090 Vienna (Austria); Lu, W. [University of Notre Dame, Notre Dame, IN 46556 (United States); Paul, M. [Racah Institute of Physics, Hebrew University, Jerusalem 91904 (Israel); Robertson, D. [University of Notre Dame, Notre Dame, IN 46556 (United States); Schumann, D. [Paul Scherrer Institute – Laboratory for Radiochemistry and Environmental Chemistry, 5232 Villigen (Switzerland); Skulski, M. [University of Notre Dame, Notre Dame, IN 46556 (United States); Wallner, A. [The Australian National University, Canberra, ACT 0200 (Australia)

2015-10-15

Radioisotopes, produced in stars and ejected into the Interstellar Medium, are important for constraining stellar and early Solar System (ESS) models. In particular, the half-life of the radioisotope, {sup 60}Fe, can have an impact on calculations for the timing for ESS events, the distance to nearby Supernovae, and the brightness of individual, non-steady-state {sup 60}Fe gamma ray sources in the Galaxy. A half-life measurement has been undertaken at the University of Notre Dame and measurements of the {sup 60}Fe/{sup 56}Fe concentration of our samples using Accelerator Mass Spectrometry has begun. This result will be coupled with an activity measurement of the isomeric decay in {sup 60}Co, which is the decay product of {sup 60}Fe. Preliminary half-life estimates of (2.53 ± 0.24) × 10{sup 6} years seem to confirm the recent measurement by Rugel et al. (2009).

Magnetic susceptibility as a direct measure of oxidation state in LiFePO4 batteries and cyclic water gas shift reactors.

Science.gov (United States)

Kadyk, Thomas; Eikerling, Michael

2015-08-14

The possibility of correlating the magnetic susceptibility to the oxidation state of the porous active mass in a chemical or electrochemical reactor was analyzed. The magnetic permeability was calculated using a hierarchical model of the reactor. This model was applied to two practical examples: LiFePO4 batteries, in which the oxidation state corresponds with the state-of-charge, and cyclic water gas shift reactors, in which the oxidation state corresponds to the depletion of the catalyst. In LiFePO4 batteries phase separation of the lithiated and delithiated phases in the LiFePO4 particles in the positive electrode gives rise to a hysteresis effect, i.e. the magnetic permeability depends on the history of the electrode. During fast charge or discharge, non-uniform lithium distributionin the electrode decreases the hysteresis effect. However, the overall sensitivity of the magnetic response to the state-of-charge lies in the range of 0.03%, which makes practical measurement challenging. In cyclic water gas shift reactors, the sensitivity is 4 orders of magnitude higher and without phase separation, no hysteresis occurs. This shows that the method is suitable for such reactors, in which large changes of the magnetic permeability of the active material occurs.

Defects and related phenomena in electron irradiated ordered or disordered Fe-Co and Fe-Co-V alloys

International Nuclear Information System (INIS)

Riviere, J.P.; Dinhut, J.F.; Desarmot, G.

1983-01-01

Two B 2 type alloys Fe 50 at.%-Co 50 at.% and Fe 49 at.%-Co 49 at.%-V 2 at.% either in the ordered or the disordered state have been irradiated with 2.5 MeV electrons at liquid hydrogen temperature. The recovery of the resistivity damage was studied during subsequent isochronal annealing up to 700 K. The resistivity damage rates for both initially disordered Fe-Co and Fe-Co-V alloys are interpreted in terms of point defect production. The intrinsic resistivities rhosub(F) of Frenkel pairs and the effective recombination volumes V 0 are determined. In the Fe-Co ordered alloy point defect production superimposed with a disordering process can account for the resistivity damage. The effective displacement rate causing disordering is determined, indicating that replacement collisions are the dominant disordering mechanism. A calculation of the average number of replacements along directions per Frenkel pair is proposed. During the recovery of the radiation induced resistivity three main stages are observed in both ordered and disordered alloys. The particular resistivity behavior of the Fe-Co-V alloy complicates the interpretation of production and recovery data. (author)

Thermodynamic modeling of ternary and quaternary (liquid + liquid) systems containing water, FeCl3, HCl and diisopropyl ether

International Nuclear Information System (INIS)

Milosevic, Miran; Hendriks, Ilse; Smits, Ralph E.R.; Schuur, Boelo; Haan, André B. de

2013-01-01

Highlights: • Literature data from various sources was validated experimentally. • Ternary and quaternary (liquid + liquid) systems were successfully described with the NRTL model. • Some deflection at higher HCl concentrations between model and data. • Additional data verification proved correctness of the literature data. -- Abstract: Liquid–liquid extraction using ethers as solvents is a potentially energy saving alternative for the concentration of aqueous ferric chloride solutions. Adequate thermodynamic models that describe the behavior of the resulting quaternary systems (FeCl 3 , ether, acid and water) are not available in the literature. In this paper, the development of an equilibrium description applying the NRTL-model is presented, including experimental validation and fitting of the NRTL-parameters on the validated data. Equilibrium experiments were performed for the ternary systems (water + HCl + DiPE) and (water + FeCl 3 + DiPE) and the obtained data is in good agreement with the results from Maljkovic et al.[37] and Cambell et al.[39]. Experimental data of the quaternary system is taken from Maljkovic et al.[37]. The obtained binary interaction parameters to describe the (liquid + liquid) quaternary system (water + FeCl 3 + HCl + DiPE) and the constituting ternaries by the NRTL model are presented. Model predictions are in good agreement with the experimental data

Spectroscopic ellipsometry study of FePt nanoparticle films

Energy Technology Data Exchange (ETDEWEB)

Lee, S.J.; Lo, C.C.H. [Ames Laboratory, Iowa State University, Ames, IA 50011 (United States); Yu, A.C.C. [Sony Corporation, Sendai Technology Center, 3-4-1 Sakuragi, Miyagi 985-0842 (Japan); Fan, M. [School of Materials Science and Technology, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States)

2006-12-15

The optical properties of a FePt nanoparticle film were investigated using spectroscopic ellipsometry. The FePt nanoparticle film of thickness about 15 nm was prepared by deposition of FePt nanoparticles directly on a Si substrate. The nanoparticle film was annealed at 600 C in vacuum for two hours before the measurements. The optical properties of the FePt nanoparticle film showed distinctively different spectra from those obtained from the bulk and thin film FePt samples, in particular in the low photon energy range (below 3.5 eV) where the nanoparticle film exhibited a relatively flat refractive index and a substantially lower extinction coefficient than the bulk and epitaxial thin film samples. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Effect of niobium on microstructure and magnetic properties of bulk anisotropic NdFeB/{alpha}-Fe nanocomposites

Energy Technology Data Exchange (ETDEWEB)

Li Jun [School of Materials Science and Engineering, Sichuan University, Chengdu 610065 (China); Liu Ying, E-mail: Liuying5536@163.com [School of Materials Science and Engineering, Sichuan University, Chengdu 610065 (China) and Key Laboratory of Advanced Special Material and Technology, Ministry of Education, Chengdu 610065 (China); Ma Yilong [School of Materials Science and Engineering, Sichuan University, Chengdu 610065 (China)

2012-07-15

Bulk anisotropic NdFeB/{alpha}-Fe nano-composites were obtained directly from alloys of Nd{sub 11}Dy{sub 0.5}Fe{sub 82.4-x}Nb{sub x}B{sub 6.1} (x=0,0.5,1.0,1.5). High resolution transmission electron microscopy images showed the existence of Nb-rich amorphous grain boundary phase in the alloys with Nb doped. Field emission scanning electron microscope morphologies and X-ray diffraction patterns revealed the grain size and grain alignment of hot pressed and hot deformed nanocomposites. It was found that Nb could refine the grain size and grain texture in hot worked ribbons. Vibrating sample magnetometer results showed that the magnetic properties of the anisotropic nanocomposites were improved with increased Nb doping. The remanence, coercivity and maximum energy product of the bulk anisotropic Nd{sub 11}Dy{sub 0.5}Fe{sub 80.4}Nb{sub 2}B{sub 6.1} nanocomposites were 1.04 T, 563 kA/m and 146 kJ/m{sup 3}, respectively. - Highlights: Black-Right-Pointing-Pointer Nb has great influence on the microstructure and magnetic properties of (NdDy){sub 11.5}Fe{sub 82.4-x}Nb{sub x}B{sub 6.1} (x=0-2.0) nanocomposites. Black-Right-Pointing-Pointer Most of Nb atoms gather in the grain boundary to form Nb-rich amorphous intergranular phase, not NbFeB boride. Black-Right-Pointing-Pointer Furthermore, grain alignment can be prompt by the Nb-rich solid intergranular phase during deform. Black-Right-Pointing-Pointer Remanence, coercivity and (BH){sub m} of deformed (NdDy){sub 11.5}Fe{sub 80.4}Nb{sub 2}B{sub 6.1} nanocomposite is 1.04T, 563 kA/m and 146 kJ/m{sup 3} respectively. Black-Right-Pointing-Pointer This study provides an alternative method for prepare anisotropic nanocomposite direct from Nd-lean alloys with low cost.

Doping effects of Fe ion on magnetic anisotropy of YBa2Cu3Oy

International Nuclear Information System (INIS)

Ugawa, T.; Horii, S.; Maeda, T.; Haruta, M.; Shimoyama, J.

2013-01-01

Highlights: •We clarified orientation effects of Fe-doped Y123 in modulated rotating fields. •Y123 showed two different hard magnetic axes due to twin microstructures. •The two hard magnetic axes in Fe-doped Y123 were [1 0 0] and [1 1 0] directions. •Magnetic anisotropy of the [1 1 0] grain was higher than that of the [1 0 0] grain. -- Abstract: We report magnetic alignment of YBa 2 (Cu 1−x Fe x ) 3 O y (Fe-doped Y123, x = 0–0.1) powders under modulated rotation magnetic fields (MRFs) and roles of Fe ion as a determination factor of magnetic anisotropy in Y123. The Fe-free and Fe-doped Y123 powder samples aligned in the MRF of 10 T showed two different orientation types of the hard axis in Y123 grains. From an X-ray rocking curve measurement for the magnetically aligned powder samples of the Fe-doped Y123, inplane magnetic anisotropy for Y123 grains with the hard axis parallel to the [1 1 0] direction was found to be higher than that for Y123 grains with the hard axis parallel to the [0 1 0] direction

Alternative solution model for the ternary carbonate system CaCO3 - MgCO3 - FeCO3 - II. Calibration of a combined ordering model and mixing model

Science.gov (United States)

McSwiggen, P.L.

1993-01-01

Earlier attempts at solution models for the ternary carbonate system have been unable to adequately accommodate the cation ordering which occurs in some of the carbonate phases. The carbonate solution model of this study combines a Margules type of interaction model with a Bragg-Williams type of ordering model. The ordering model determines the equilibrium state of order for a crystal, from which the cation distribution within the lattice can be obtained. The interaction model addresses the effect that mixing different cation species within a given cation layer has on the total free energy of the system. An ordering model was derived, based on the Bragg-Williams approach; it is applicable to ternary systems involving three cations substituting on two sites, and contains three ordering energy parameters (WCaMg, WCaFe, and WCaMgFe). The solution model of this study involves six Margules-type interaction parameters (W12, W21, W13, W31, W23, and W32). Values for the two sets of energy parameters were calculated from experimental data and from compositional relationships in natural assemblages. ?? 1993 Springer-Verlag.

Simple concentration-dependent pair interaction model for large-scale simulations of Fe-Cr alloys

International Nuclear Information System (INIS)

Levesque, Maximilien; Martinez, Enrique; Fu, Chu-Chun; Nastar, Maylise; Soisson, Frederic

2011-01-01

This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles calculations and the experimental critical temperature we build a new energetic rigid lattice model based on pair interactions with concentration and temperature dependence. Density functional theory calculations in both norm-conserving and projector augmented-wave approaches have been performed. A thorough comparison of these two different ab initio techniques leads to a robust parametrization of the Fe-Cr Hamiltonian. Mean-field approximations and Monte Carlo calculations are then used to account for temperature effects. The predictions of the model are in agreement with the most recent phase diagram at all temperatures and compositions. The solubility of Cr in Fe below 700 K remains in the range of about 6 to 12%. It reproduces the transition between the ordering and demixing tendency and the spinodal decomposition limits are also in agreement with the values given in the literature.

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

International Nuclear Information System (INIS)

Olsson, P.; Domain, Ch.; Wallenius, J.

2008-01-01

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

Nano-sized magnetic instabilities in Fe/NiO/Fe(001) epitaxial thin films

Energy Technology Data Exchange (ETDEWEB)

Brambilla, A [Dipartimento di Fisica-Politecnico di Milano, P.za Leonardo da Vinci 32, 20133 Milan (Italy); Biagioni, P [Dipartimento di Fisica-Politecnico di Milano, P.za Leonardo da Vinci 32, 20133 Milan (Italy); Rougemaille, N [National Center for Electron Microscopy, Lawrence Berkeley National Lab, Berkeley, CA 94720 (United States); Schmid, A K [National Center for Electron Microscopy, Lawrence Berkeley National Lab, Berkeley, CA 94720 (United States); Lanzara, A [Department of Physics, University of California at Berkeley, Berkeley, CA 94720 (United States); Duo, L [Dipartimento di Fisica-Politecnico di Milano, P.za Leonardo da Vinci 32, 20133 Milan (Italy); Ciccacci, F [Dipartimento di Fisica-Politecnico di Milano, P.za Leonardo da Vinci 32, 20133 Milan (Italy); Finazzi, M [Dipartimento di Fisica-Politecnico di Milano, P.za Leonardo da Vinci 32, 20133 Milan (Italy)

2006-10-25

We report on a magnetic imaging study of the Fe/NiO/Fe(001) trilayer structure, by means of X-ray photoemission electron microscopy (XPEEM) and spin-polarised low-energy electron microscopy (SPLEEM). Two different magnetic couplings between the Fe layers are observed depending on the NiO thickness being greater or smaller than a critical value. Very small magnetic domains and domain walls are observed in the top Fe layer. They are dramatically smaller than those observed in the Fe substrate, and have a convoluted topology. Furthermore they seem to be unstable with respect to an applied magnetic field for any NiO thickness except that corresponding to the transition between the different coupling regimes. The phenomenology of such magnetic nano-structures and the dependence of the magnetic behaviour of the layered structure on the NiO spacer thickness are discussed on the basis of the experimental results and of state-of-the-art theoretical models.

Nano-sized magnetic instabilities in Fe/NiO/Fe(001) epitaxial thin films

International Nuclear Information System (INIS)

Brambilla, A.; Biagioni, P.; Rougemaille, N.; Schmid, A.K.; Lanzara, A.; Duo, L.; Ciccacci, F.; Finazzi, M.

2006-01-01

We report on a magnetic imaging study of the Fe/NiO/Fe(001) trilayer structure, by means of X-ray photoemission electron microscopy (XPEEM) and spin-polarised low-energy electron microscopy (SPLEEM). Two different magnetic couplings between the Fe layers are observed depending on the NiO thickness being greater or smaller than a critical value. Very small magnetic domains and domain walls are observed in the top Fe layer. They are dramatically smaller than those observed in the Fe substrate, and have a convoluted topology. Furthermore they seem to be unstable with respect to an applied magnetic field for any NiO thickness except that corresponding to the transition between the different coupling regimes. The phenomenology of such magnetic nano-structures and the dependence of the magnetic behaviour of the layered structure on the NiO spacer thickness are discussed on the basis of the experimental results and of state-of-the-art theoretical models

CO-Bridged H-Cluster Intermediates in the Catalytic Mechanism of [FeFe]-Hydrogenase CaI.

Science.gov (United States)

Ratzloff, Michael W; Artz, Jacob H; Mulder, David W; Collins, Reuben T; Furtak, Thomas E; King, Paul W

2018-06-20

The [FeFe]-hydrogenases ([FeFe] H 2 ases) catalyze reversible H 2 activation at the H-cluster, which is composed of a [4Fe-4S] H subsite linked by a cysteine thiolate to a bridged, organometallic [2Fe-2S] ([2Fe] H ) subsite. Profoundly different geometric models of the H-cluster redox states that orchestrate the electron/proton transfer steps of H 2 bond activation have been proposed. We have examined this question in the [FeFe] H 2 ase I from Clostridium acetobutylicum (CaI) by Fourier-transform infrared (FTIR) spectroscopy with temperature annealing and H/D isotope exchange to identify the relevant redox states and define catalytic transitions. One-electron reduction of H ox led to formation of H red H + ([4Fe-4S] H 2+ -Fe I -Fe I ) and H red ' ([4Fe-4S] H 1+ -Fe II -Fe I ), with both states characterized by low frequency μ-CO IR modes consistent with a fully bridged [2Fe] H . Similar μ-CO IR modes were also identified for H red H + of the [FeFe] H 2 ase from Chlamydomonas reinhardtii (CrHydA1). The CaI proton-transfer variant C298S showed enrichment of an H/D isotope-sensitive μ-CO mode, a component of the hydride bound H-cluster IR signal, H hyd . Equilibrating CaI with increasing amounts of NaDT, and probed at cryogenic temperatures, showed H red H + was converted to H hyd . Over an increasing temperature range from 10 to 260 K catalytic turnover led to loss of H hyd and appearance of H ox , consistent with enzymatic turnover and H 2 formation. The results show for CaI that the μ-CO of [2Fe] H remains bridging for all of the "H red " states and that H red H + is on pathway to H hyd and H 2 evolution in the catalytic mechanism. These results provide a blueprint for designing small molecule catalytic analogs.

Thermophysical properties of paramagnetic Fe from first principles

Science.gov (United States)

Ehteshami, Hossein; Korzhavyi, Pavel A.

2017-12-01

A computationally efficient, yet general, free-energy modeling scheme is developed based on first-principles calculations. Finite-temperature disorder associated with the fast (electronic and magnetic) degrees of freedom is directly included in the electronic structure calculations, whereas the vibrational free energy is evaluated by a proposed model that uses elastic constants to calculate average sound velocity of the quasiharmonic Debye model. The proposed scheme is tested by calculating the lattice parameter, heat capacity, and single-crystal elastic constants of α -, γ -, and δ -iron as functions of temperature in the range 1000-1800 K. The calculations accurately reproduce the well-established experimental data on thermal expansion and heat capacity of γ - and δ -iron. Electronic and magnetic excitations are shown to account for about 20% of the heat capacity for the two phases. Nonphonon contributions to thermal expansion are 12% and 10% for α - and δ -Fe and about 30% for γ -Fe. The elastic properties predicted by the model are in good agreement with those obtained in previous theoretical treatments of paramagnetic phases of iron, as well as with the bulk moduli derived from isothermal compressibility measurements [N. Tsujino et al., Earth Planet. Sci. Lett. 375, 244 (2013), 10.1016/j.epsl.2013.05.040]. Less agreement is found between theoretically calculated and experimentally derived single-crystal elastic constants of γ - and δ -iron.

[NiFe] hydrogenase structural and functional models: new bio-inspired catalysts for hydrogen evolution

International Nuclear Information System (INIS)

Oudart, Y.

2006-09-01

Hydrogenase enzymes reversibly catalyze the oxidation and production of hydrogen in a range close to the thermodynamic potential. The [NiFe] hydrogenase active site contains an iron-cyano-carbonyl moiety linked to a nickel atom which is in an all sulphur environment. Both the active site originality and the potential development of an hydrogen economy make the synthesis of functional and structural models worthy. To take up this challenge, we have synthesised mononuclear ruthenium models and more importantly, nickel-ruthenium complexes, mimicking some structural features of the [NiFe] hydrogenase active site. Ruthenium is indeed isoelectronic to iron and some of its complexes are well-known to bear hydrides. The compounds described in this study have been well characterised and their activity in proton reduction has been successfully tested. Most of them are able to catalyze this reaction though their electrocatalytic potentials remain much more negative compared to which of platinum. The studied parameters point out the importance of the complexes electron richness, especially of the nickel environment. Furthermore, the proton reduction activity is stable for several hours at good rates. The ruthenium environment seems important for this stability. Altogether, these compounds represent the very first catalytically active [NiFe] hydrogenase models. Important additional results of this study are the synergetic behaviour of the two metals in protons reduction and the evidence of a protonation step as the limiting step of the catalytic cycle. We have also shown that a basic site close to ruthenium improves the electrocatalytic potential of the complexes. (author)

Moessbauer-spectroscopic study of structure and magnetism of the exchange-coupled layer systems Fe/FeSn{sub 2}, and Fe/FeSi/Si and the ion-implanted diluted magnetic semiconductor SiC(Fe); Moessbauerspektroskopische Untersuchung von Struktur und Magnetismus der austauschgekoppelten Schichtsysteme Fe/FeSn{sub 2} und Fe/FeSi/Si und des ionenimplantierten verduennten magnetischen Halbleiters SiC(Fe)

Energy Technology Data Exchange (ETDEWEB)

Stromberg, Frank

2009-07-07

In line with this work the structural and magnetic properties of the exchange coupled layered systems Fe/FeSn{sub 2} and Fe/FeSi/Si and of the Fe ion implanted diluted magnetic semiconductor (DMS) SiC(Fe) were investigated. The main measuring method was the isotope selective {sup 57}Fe conversion electron Moessbauer spectroscopy (CEMS), mostly in connection with the {sup 57}Fe tracer layer technique, in a temperature range from 4.2 K to 340 K. Further measurement techniques were X-ray diffraction (XRD), electron diffraction (LEED, RHEED), SQUID magnetometry and FMR (Ferromagnetic Resonance). In the first part of this work the properties of thin AF FeSn{sub 2}(001) films and of the exchange-bias system Fe/FeSn{sub 2}(001) on InSb(001) were investigated. With the application of {sup 57}Fe-tracer layers and CEMS both the Fe-spin structure and the temperature dependence of the magnetic hyperfine field (B{sub hf}) of FeSn{sub 2} could be examined. The evaporation of Fe films on the FeSn{sub 2} films produced in the latter ones a high perpendicular spin component at the Fe/FeSn{sub 2} interface. In some distance from the interface the Fe spins rotate back into the sample plane. Furthermore {sup 57}Fe-CEMS provided a correlation between the absolute value of the exchange field vertical stroke He vertical stroke and the amount of magnetic defects within the FeSn{sub 2}. Temperature dependent CEMS-measurements yielded informations about the spin dynamics within the AF. The transition temperatures T{sub B}{sup *}, which were interpreted as superparamagnetic blocking temperatures, obtain higher values compared to the temperatures T{sub B} of the exchange-bias effect, obtained with magnetometry measurements. The second part of this work deals with the indirect exchange coupling within Fe/FeSi/Si/FeSi/Fe multilayers and FeSi diffusion barriers. The goal was to achieve Fe free Si interlayers. The CEMS results show that starting from a thickness of t{sub FeSi}=10-12 A of the

Micromagnetic finite element study for magnetic properties of nanocomposite exchange coupled Nd{sub 2}Fe{sub 14}B/α-Fe multilayer systems

Energy Technology Data Exchange (ETDEWEB)

Ryo, Hyok-Su [School of Material Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China); Faculty of Physics, Kim Il Sung University, Pyongyang 999093, Democratic People’s Republic of Korea (Korea, Republic of); Hu, Lian-Xi [School of Material Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China); Kim, Jin-Guk [School of Material Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China); Faculty of Physics, Kim Il Sung University, Pyongyang 999093, Democratic People’s Republic of Korea (Korea, Republic of); Yang, Yu-Lin [School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001 (China)

2017-03-15

In this study, magnetic properties of exchange coupled nanocomposite multilayer thin films constructed alternately with magnetic hard Nd{sub 2}Fe{sub 14}B layers and soft α-Fe layers have been studied by micromagnetic finite element method (FEM). According to the results, effects of the thicknesses of layers and the magneto-crystalline anisotropy on the magnetic properties of the Nd{sub 2}Fe{sub 14}B/α-Fe multilayer systems have been estimated. On the other hand, the results have been analyzed by means of efficiency of interphase exchange coupling, which can be estimated by volume ratios of exchange coupled areas between magnetically hard Nd{sub 2}Fe{sub 14}B and soft α-Fe phase layers. The results show that the magnetic properties of exchange coupled Nd{sub 2}Fe{sub 14}B/α-Fe multilayer systems can be enhanced by efficient interphase exchange coupling between magnetically hard Nd{sub 2}Fe{sub 14}B layers and soft α-Fe layers. - Highlights: • Phase layer thicknesses dependence of magnetic properties of Nd{sub 2}Fe{sub 14}B/α-Fe multilayers. • Analyzation of the effectiveness of exchange coupling between the Nd{sub 2}Fe{sub 14}B and α-Fe layers. • Dependence of the magnetic properties on direction of external field of exchange coupled Nd{sub 2}Fe{sub 14}B/α-Fe multilayers. • Dependence of the magnetic properties on magneto-crystalline anisotropy of exchange coupled Nd{sub 2}Fe{sub 14}B/α-Fe multilayers.

Effect of heat treatment on interface driven magnetic properties of CoFe films

Science.gov (United States)

Singh, Akhilesh Kr.; Hsu, Jen-Hwa

2017-06-01

We report systematic studies on non-magnetic Ta underlayer and cap layer driven microstructural and magnetic properties at a wide temperature range for CoFe films. All the films were grown at room temperature and post annealed at different annealing temperatures (TA = 200 °C, 250 °C, 300 °C, 350 °C, 400 °C and 450 °C). The in-plane magnetic hysteresis (M-H) loops of 10 nm thick CoFe single layer films, grown directly on thermally oxidized Si substrate, exhibit anisotropic nature for TA above 250 °C. However, the CoFe (10 nm) films grown on the 5 nm thick Ta underlayer show reduced anisotropy. Moreover, with underlayer and cap layers (2 nm) the anisotropy is disappeared. The in-plane coercivity (HC) shows a strong variation with TA, underlayer and cap layers. HC increases significantly with Ta underlayer and cap layers. The out of plane M-H loops exhibit increase in the remanence magnetization and squareness with both Ta underlayer and cap layers due to transition of in-plane magnetization component to the out of plane direction. The atomic force microscopic observations revealed that grain/particle size and shape depend strongly on TA and Ta layers. Moreover, a large reduction in the surface roughness is observed with the Ta cap layer. The magnetic domain patterns depend on the TA, and Ta layers. However, for Ta/CoFe/Ta films no clear domains were observed for all the TA. Hence, the Ta cap layers not only protect the CoFe magnetic layer against the heat treatment, but also show a smooth surface at a wide temperature range. These results could be discussed on the basis of random anisotropy model, TA, underlayer and cap layers driven microstructure and magnetization orientation of the CoFe films.

MFM study of NdFeB and NdFeB/Fe/NdFeB thin films

International Nuclear Information System (INIS)

Gouteff, P.C.; Folks, L.; Street, R.

1998-01-01

Domain structures of NdFeB thin films, ranging in thickness between 1500 and 29 nm, have been studied qualitatively by magnetic force microscopy (MFM). Samples were prepared using a range of sputtering conditions resulting in differences in properties such as texture, coercivity and magnetic saturation. MFM images of all the films showed extensive interaction domain structures, similar to those observed in nanocrystalline bulk NdFeB. An exchange-coupled NdFeB/Fe/NdFeB trilayer with layer thicknesses 18 nm/15 nm/18 nm, respectively, was also examined using MFM. (orig.)

Influence of cooling rate on the microstructure and corrosion behavior of Al–Fe alloys

International Nuclear Information System (INIS)

Dorin, T.; Stanford, N.; Birbilis, N.; Gupta, R.K.

2015-01-01

Highlights: • Increasing the cooling rate from 0.1 to 500 °C/s, mass loss rate decreased by 6 times. • Increase in corrosion resistance was attributed to the refined Fe-intermetallics. • Increased cooling rate resulted in increased Fe content in solid solution. • Direct strip casting can produce alloys with higher acceptable content of impurities. • Direct Strip Casting is a potential candidate to improve recyclability of Al alloys - Abstract: The effect of Fe in Al is technologically important for commercial Al-alloys, and in recycled Al. This work explores the use of the novel rapid solidification technology, known as direct strip casting, to improve the recyclability of Al-alloys. We provide a comparison between the corrosion and microstructure of Al–Fe alloys prepared with wide-ranging cooling rates (0.1 °C/s to 500 °C/s). Rapid cooling was achieved via direct strip casting, while slow cooling was achieved using sand casting. Corrosion was studied via polarisation and immersion tests, followed by surface analysis using scanning electron microscopy and optical profilometry. It was shown that the corrosion resistance of Al–Fe alloys is improved with increased cooling rates, attributed to the reduced size and number of Fe-containing intermetallics.

Heat capacity and magnetic properties of fluoride CsFe{sup 2+}Fe{sup 3+}F{sub 6} with defect pyrochlore structure

Energy Technology Data Exchange (ETDEWEB)

Gorev, M.V., E-mail: gorev@iph.krasn.ru [Kirensky Institute of Physics, Russian Academy of Sciences, Siberian Branch, 660036 Krasnoyarsk (Russian Federation); Institute of Engineering Physics and Radio Electronics, Siberian State University, 660074 Krasnoyarsk (Russian Federation); Flerov, I.N. [Kirensky Institute of Physics, Russian Academy of Sciences, Siberian Branch, 660036 Krasnoyarsk (Russian Federation); Institute of Engineering Physics and Radio Electronics, Siberian State University, 660074 Krasnoyarsk (Russian Federation); Tressaud, A. [Institut de Chimie de la Matière Condensée, ICMCB-CNRS, Université Bordeaux, 33608 Pessac Cedex (France); Bogdanov, E.V. [Kirensky Institute of Physics, Russian Academy of Sciences, Siberian Branch, 660036 Krasnoyarsk (Russian Federation); Astafijev Krasnoyarsk State Pedagogical University, 660049 Krasnoyarsk (Russian Federation); Kartashev, A.V. [Kirensky Institute of Physics, Russian Academy of Sciences, Siberian Branch, 660036 Krasnoyarsk (Russian Federation); Krasnoyarsk State Agrarian University, 660049 Krasnoyarsk (Russian Federation); Bayukov, O.A. [Kirensky Institute of Physics, Russian Academy of Sciences, Siberian Branch, 660036 Krasnoyarsk (Russian Federation); Eremin, E.V. [Kirensky Institute of Physics, Russian Academy of Sciences, Siberian Branch, 660036 Krasnoyarsk (Russian Federation); Institute of Engineering Physics and Radio Electronics, Siberian State University, 660074 Krasnoyarsk (Russian Federation); Krylov, A.S. [Kirensky Institute of Physics, Russian Academy of Sciences, Siberian Branch, 660036 Krasnoyarsk (Russian Federation)

2016-05-15

Heat capacity, Mössbauer and Raman spectra as well as magnetic properties of fluoride CsFe{sub 2}F{sub 6} with defect pyrochlore structure were studied. In addition to recently found above room temperature three successive structural transformations Pnma-Imma-I4{sub 1}amd-Fd-3m, phase transition of antiferromagnetic nature with the 13.7 K Neel temperature and a broad heat capacity anomaly with a maximum at about 30 K were observed. The room temperature symmetry Pnma is unchanged at least down to 7 K. Simple model of indirect bond used to estimate the exchange interactions and to propose a magnetic structure model. - Graphical abstract: The ordered arrangement of Fe{sup 2+} and Fe{sup 3+} ions in high-spin states as well as antiferromagnetic phase transition followed by significant magnetic frustrations were found in pyrocholore-related CsFe{sup 2+}Fe{sup 3+}F{sub 6}. A magnetic structure was proposed using a simple model of indirect bonds. - Highlights: • The Pnma structure in pyrocholore CsFe{sub 2}F{sub 6} is stable down to helium temperature. • Mössbauer spectra confirmed the ordering of Fe{sup 2+} and Fe{sup 3+} ions. • Antiferromagnetic transformation and significant magnetic frustrations are found. • Experimental magnetic entropy agrees with entropy for Fe ions in high-spin state. • Superexchange interactions were calculated and a magnetic structure was proposed.

Microstructural evolution during hydrogen sorption cycling of Mg-FeTi nanolayered composites

Energy Technology Data Exchange (ETDEWEB)

Kalisvaart, W.P., E-mail: pkalisvaart@gmail.com [Chemical and Materials Engineering, University of Alberta and National Research Council Canada, National Institute for Nanotechnology, Edmonton, AB, T6G 2V4 (Canada); Kubis, Alan; Danaie, Mohsen; Amirkhiz, Babak Shalchi [Chemical and Materials Engineering, University of Alberta and National Research Council Canada, National Institute for Nanotechnology, Edmonton, AB, T6G 2V4 (Canada); Mitlin, David, E-mail: dmitlin@ualberta.ca [Chemical and Materials Engineering, University of Alberta and National Research Council Canada, National Institute for Nanotechnology, Edmonton, AB, T6G 2V4 (Canada)

2011-03-15

This paper describes the microstructural evolution of Mg-FeTi mutlilayered hydrogen storage materials during extended cycling. A 28 nm Mg-5 nm FeTi multilayer has comparable performance to a cosputtered material with an equivalent composition (Mg-10%Fe-10%Ti), which is included as a baseline case. At 200 deg. C, the FeTi layers act as a barrier, preventing agglomeration of Mg particles. At 300 deg. C, the initial structure of the multilayer is preserved up to 35 cycles, followed by fracturing of the Mg layers in the in-plane direction and progressive delamination of the FeTi layers as observed by electron microscopy. Concurrently, an increase in the Mg grain size was observed from 32 to 76 nm between cycles 35 and 300. As a result, the absorption kinetics deteriorate with cycling, although 90% of the total capacity is still absorbed within 2 min after as many as 300 cycles. The desorption kinetics, on the other hand, remain rapid and stable, and complete desorption of 4.6 wt.% H is achieved in 1.5 min at ambient desorption pressure. In addition to showing good hydrogen storage performance, multilayers are an excellent model system for studying the relation between microstructure and hydrogen absorption/desorption kinetics.

Microstructural evolution during hydrogen sorption cycling of Mg-FeTi nanolayered composites

International Nuclear Information System (INIS)

Kalisvaart, W.P.; Kubis, Alan; Danaie, Mohsen; Amirkhiz, Babak Shalchi; Mitlin, David

2011-01-01

This paper describes the microstructural evolution of Mg-FeTi mutlilayered hydrogen storage materials during extended cycling. A 28 nm Mg-5 nm FeTi multilayer has comparable performance to a cosputtered material with an equivalent composition (Mg-10%Fe-10%Ti), which is included as a baseline case. At 200 deg. C, the FeTi layers act as a barrier, preventing agglomeration of Mg particles. At 300 deg. C, the initial structure of the multilayer is preserved up to 35 cycles, followed by fracturing of the Mg layers in the in-plane direction and progressive delamination of the FeTi layers as observed by electron microscopy. Concurrently, an increase in the Mg grain size was observed from 32 to 76 nm between cycles 35 and 300. As a result, the absorption kinetics deteriorate with cycling, although 90% of the total capacity is still absorbed within 2 min after as many as 300 cycles. The desorption kinetics, on the other hand, remain rapid and stable, and complete desorption of 4.6 wt.% H is achieved in 1.5 min at ambient desorption pressure. In addition to showing good hydrogen storage performance, multilayers are an excellent model system for studying the relation between microstructure and hydrogen absorption/desorption kinetics.

Electro-oxidation of ethylene glycol and glycerol at palladium-decorated FeCo@Fe core–shell nanocatalysts for alkaline direct alcohol fuel cells: functionalized MWCNT supports and impact on product selectivity

CSIR Research Space (South Africa)

Fashedemi, OO

2015-04-01

Full Text Available (ARTEM). The functional groups of the MWCNTs show a huge impact on the physico-chemical properties of the FeCo@Fe@Pd nanocatalyst towards the electrocatalytic oxidation of EG and GLY in alkaline media. The FeCo@Fe@Pd on –COOH-treated MWCNTs showed...

Organometallic Routes into the Nanorealms of Binary Fe-Si Phases

Directory of Open Access Journals (Sweden)

Teddy M. Keller

2010-02-01

Full Text Available The Fe-Si binary system provides several iron silicides that have varied and exceptional material properties with applications in the electronic industry. The well known Fe-Si binary silicides are Fe3Si, Fe5Si3, FeSi, a-FeSi2 and b-FeSi2. While the iron-rich silicides Fe3Si and Fe5Si3 are known to be room temperature ferromagnets, the stoichiometric FeSi is the only known transition metal Kondo insulator. Furthermore, Fe5Si3 has also been demonstrated to exhibit giant magnetoresistance (GMR. The silicon-rich b-FeSi2 is a direct band gap material usable in light emitting diode (LED applications. Typically, these silicides are synthesized by traditional solid-state reactions or by ion beam-induced mixing (IBM of alternating metal and silicon layers. Alternatively, the utilization of organometallic compounds with reactive transition metal (Fe-carbon bonds has opened various routes for the preparation of these silicides and the silicon-stabilized bcc- and fcc-Fe phases contained in the Fe-Si binary phase diagram. The unique interfacial interactions of carbon with the Fe and Si components have resulted in the preferential formation of nanoscale versions of these materials. This review will discuss such reactions.

DFT calculations on N2O decomposition by binuclear Fe complexes in Fe/ZSM-5

NARCIS (Netherlands)

Yakovlev, A.L.; Zhidomirov, G.M.; Santen, van R.A.

2001-01-01

N2O decomposition catalyzed by oxidized Fe clusters localized in the micropores of Fe/ZSM-5 has been studied using the DFT approach and a binuclear cluster model of the active site. Three different reaction routes were found, depending on temperature and water pressure. The results show that below

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

profiles of two single Fe/Cu interfaces. The small deviations from this simple superposition are shown to be a consequence of quantum-well states confined within the paramagnetic spacer. This connection is confirmed by direct calculation of the state density. The results are of conceptual interest...

Setup of a Parameterized FE Model for the Die Roll Prediction in Fine Blanking using Artificial Neural Networks

Science.gov (United States)

Stanke, J.; Trauth, D.; Feuerhack, A.; Klocke, F.

2017-09-01

Die roll is a morphological feature of fine blanked sheared edges. The die roll reduces the functional part of the sheared edge. To compensate for the die roll thicker sheet metal strips and secondary machining must be used. However, in order to avoid this, the influence of various fine blanking process parameters on the die roll has been experimentally and numerically studied, but there is still a lack of knowledge on the effects of some factors and especially factor interactions on the die roll. Recent changes in the field of artificial intelligence motivate the hybrid use of the finite element method and artificial neural networks to account for these non-considered parameters. Therefore, a set of simulations using a validated finite element model of fine blanking is firstly used to train an artificial neural network. Then the artificial neural network is trained with thousands of experimental trials. Thus, the objective of this contribution is to develop an artificial neural network that reliably predicts the die roll. Therefore, in this contribution, the setup of a fully parameterized 2D FE model is presented that will be used for batch training of an artificial neural network. The FE model enables an automatic variation of the edge radii of blank punch and die plate, the counter and blank holder force, the sheet metal thickness and part diameter, V-ring height and position, cutting velocity as well as material parameters covered by the Hensel-Spittel model for 16MnCr5 (1.7131, AISI/SAE 5115). The FE model is validated using experimental trails. The results of this contribution is a FE model suitable to perform 9.623 simulations and to pass the simulated die roll width and height automatically to an artificial neural network.

Preparation and Mechanical Properties of TiC-Fe Cermets and TiC-Fe/Fe Bilayer Composites

Science.gov (United States)

Zheng, Yong; Zhou, Yang; Li, Runfeng; Wang, Jiaqi; Chen, Lulu; Li, Shibo

2017-10-01

TiC-Fe cermets and TiC-Fe/Fe bilayer composites consisting of a pure Fe layer and a TiC-Fe cermets layer were fabricated by hot-pressing sintering. The pure Fe layer contributes to the toughness of composites, and the TiC-Fe cermets layer endows the composites with an improved tensile strength and hardness. The effect of TiC contents (30-60 vol.%) on the mechanical properties of TiC-Fe cermets and TiC-Fe/Fe bilayer composites was investigated. Among the TiC-Fe cermets, the 40 vol.% TiC-Fe cermets possessed the highest tensile strength of 581 MPa and Vickers hardness of 5.1 GPa. The maximum fracture toughness of 17.0 MPa m1/2 was achieved for the TiC-Fe cermets with 30 vol.% TiC. For the TiC-Fe/Fe bilayer composites, the 40 vol.% TiC-Fe/Fe bilayer composite owns the maximum tensile strength of 588 MPa, which is higher than that of 40 vol.% TiC-Fe cermets. In addition, the 33.5% increment of tensile strength of 30 vol.% TiC-Fe/Fe bilayer composite comparing with the 30 vol.% TiC-Fe cermets, which is attributed to the 30 vol.% TiC-Fe/Fe bilayer composite exhibited the largest interlaminar shear strength of 335 MPa. The bilayer composites are expected to be used as wear resistance components in some heavy wear conditions.

(CaFeAs)10PtzAs8 superconductors and related compounds

International Nuclear Information System (INIS)

Stuerzer, Tobias

2015-01-01

The main topic of this dissertation is the identification of new compounds, structure determination, and substitution dependent investigation of properties in this new branch of the family of iron arsenide superconductors (Chapter 2). Chapter 2.1 presents the identification of the superconducting compounds and the corresponding structure elucidation identifying two dif-ferent species (CaFeAs) 10 Pt 3 As 8 and (CaFeAs) 10 Pt 4 As 8 in this family (abbreviated as 1038 and 1048 according to their stoichiometry). However, a closer look revealed a more challenging structure chemistry which is covered in Chapter 2.2. The following two Chapters 2.3 and 2.4 are devoted to (CaFeAs) 10 Pt 3 As 8 and more detailed investigations on this parent compound of the new superconductor family. Furthermore, transition metal substitution series (CaFe 1-x M x As) 10 Pt 3 As 8 were synthesized to investigate the resemblance to model systems Ba(Fe 1-x M x ) 2 As x and LaO(Fe 1-x M x )As in the scope of structural changes and superconductivity as described in Chapter 2.5. Initially amazing differences in superconducting properties com-paring 1038 and 1048 compounds are analyzed in Chapter 2.6 establishing an universal dop-ing model in the (CaFe 1-x M x As) 10 Pt z As 8 family. Additionally substituent dependent properties upon rare earth substitution in electron doped (Ca 1-y RE y FeAs) 10 Pt 3 As 8 are investigated in Chapter 2.7, while a detailed study of superconducting properties and magnetism in (Ca 1-y La y FeAs) 10 Pt 3 As 8 by the local μSR technique is presented in Chapter 2.8. In Chapter 2.9 a comparison of direct and electron doping is discussed based on codoping experiments in (Ca 1-y La y Fe 1-x Pt x As) 10 Pt 3 As 8 and (CaFe 1-x Pt x As) 10 Pt 4 As 8 . Finally, in Chapter 2.10 electron doping in stoichiometric 1048 is studied by charge compensation experiments in (Ca 1-y Na y FeAs) 10 Pt 4 As 8 . Chapter 3 is dedicated to a new family of calcium iron arsenides featuring

Formation of coarse Al13Fe4 particles and their effects in an RS/PM Al-Fe-V-Si alloy

International Nuclear Information System (INIS)

Lee, Sunghak; Lee, D.Y.; Ahn, Sangho.

1991-01-01

The present paper analyzed the fracture behavior of an RS/PM Al-Fe-V-Si alloy after high temperature exposure, in particular the effects of coarse Al13Fe4 particles formed during the exposure at 480 C. In situ SEM observations of crack opening processes found that brittle cleavage fracture occurred at these coarse Al13Fe4 particles, leading to the reduction in strength, fracture toughness, and ductility of the Al-Fe-V-Si alloy exposed to high temperatures. The results of fracture toughness were also interpreted using a simplified ductile fracture initiation model based on a basic assumption that crack extension starts to occur at a certain critical strain over a microstructurally significant critical distance. This model correlates microstructure to fracture toughness, confirming that the presence of coarse Al13Fe4 particles is the main metallurgical factor for the embrittlement phenomenon in the Al-Fe-V-Si alloy after high temperature exposure. 12 refs

Unidirectional high fiber content composites: Automatic 3D FE model generation and damage simulation

DEFF Research Database (Denmark)

Qing, Hai; Mishnaevsky, Leon

2009-01-01

A new method and a software code for the automatic generation of 3D micromechanical FE models of unidirectional long-fiber-reinforced composite (LFRC) with high fiber volume fraction with random fiber arrangement are presented. The fiber arrangement in the cross-section is generated through random...

Coercivity scaling in antidot lattices in Fe, Ni, and NiFe thin films

Energy Technology Data Exchange (ETDEWEB)

Gräfe, Joachim, E-mail: graefe@is.mpg.de; Schütz, Gisela; Goering, Eberhard J., E-mail: goering@is.mpg.de

2016-12-01

Antidot lattices can be used to artificially engineer magnetic properties in thin films, however, a conclusive model that describes the coercivity enhancement in this class of magnetic nano-structures has so far not been found. We prepared Fe, Ni, and NiFe thin films and patterned each with 21 square antidot lattices with different geometric parameters and measured their hysteretic behavior. On the basis of this extensive dataset we are able to provide a model that can describe both the coercivity scaling over a wide range of geometric lattice parameters and the influence of different materials.

Nanoscale Control of Exchange Bias with BiFeO3 Thin Films

NARCIS (Netherlands)

Martin, Lane W.; Chu, Ying-Hao; Holcomb, Mikel B.; Huijben, Mark; Yu, Pu; Han, Shu-Jen; Lee, Donkoun; Wang, Shan X.; Ramesh, R.

2008-01-01

We demonstrate a direct correlation between the domain structure of multiferroic BiFeO3 thin films and exchange bias of Co0.9Fe0.1/BiFeO3 heterostructures. Two distinct types of interactions − an enhancement of the coercive field (exchange enhancement) and an enhancement of the coercive field

The Fe/Mn constraint on precursors of basaltic achondrites

Science.gov (United States)

Delaney, Jeremy S.; Boesenberg, Joseph S.

1993-01-01

Most achondritic meteorites have Fe/Mn ratios that are lower than those of carbonaceous chondrites and of course are lower than the solar system abundance ratio of these elements. Models of the origin of achondritic assemblages must, therefore, account for these ratios. Fe/Mn ratios are suggested to be distinctive for samples from each achondrite parent body and for the Earth and Moon, but the correspondence between the Fe/Mn systematics of achondrites and chondritic precursors is unclear. Most models of achondrite genesis involve magmatic differentiation of chondritic precursors. The Fe/Mn difference between achondrites and chondrites is particularly significant since Fe and Mn are geochemically similar elements with similar partitioning behavior in familiar magmatic systems and are generally coupled during crystal-liquid fractionation. In contrast, however, Mn is more volatile than Fe in a nebular setting. Variation of Fe/Mn ratios based on the relative volatility of these elements in the early nebula provides a constraint for models by which the basaltic achondrites (with Fe/Mn ratios approximately = 25-50) are derived from mixtures of nebular components that were enriched in volatile components such as Mn. However, such volatile enriched components have not been identified in chondrites. When the abundance in achondrites of elements of similar volatility is examined, anomalies appear. For example, Na is massively depleted in basaltic achondrites when compared to Mn. These anomalies might be explained using current models but the alternative hypothesis, that Fe/Mn ratio is controlled not by nebular volatility constraints, but by planetary differentiation should be explored.

FE Modeling of Human Vocal Tract Acoustics. Part I: Production of Czech Vowels

Czech Academy of Sciences Publication Activity Database

Vampola, T.; Horáček, Jaromír; Švec, J. G.

2008-01-01

Roč. 94, č. 3 (2008), s. 433-447 ISSN 1610-1928 R&D Projects: GA ČR GA106/04/1025 Institutional research plan: CEZ:AV0Z20760514; CEZ:AV0Z10100502 Keywords : biomechanics of voice * FE models of human vocaltract * acoustic modal analysis Subject RIV: BI - Acoustics Impact factor: 0.538, year: 2008

Computer simulation of energy dissipation from near threshold knock-ons in Fe3Al

International Nuclear Information System (INIS)

Schade, G.; Leighly, H.P. Jr.; Edwards, D.R.

1976-01-01

A computer program has been developed and used to model a series of knock-ons near the damage energy threshold in a micro-crystallite of the ordered alloy Fe 3 Al. The primary paths of energy removal from the knock-on site were found to be along the [100] and [111] directions by means of focusing type collision chains. The relative importance of either direction as an energy removal path varied with the initial knock-on direction and also changed with time during the course of the knock-on event. The time rate of energy removal was found to be greatest in the [111] direction due to the shorter interatomic distances between atoms along this direction

Hydrocyclone Separation of Hydrogen Decrepitated NdFeB

Directory of Open Access Journals (Sweden)

Muhammad Awais

2017-11-01

Full Text Available Hydrogen decrepitation (HD is an effective and environmentally friendly technique for recycling of neodymium-iron-boron (NdFeB magnets. During the HD process, the NdFeB breaks down into a matrix phase (Nd2Fe14BHx and RE-rich grain boundary phase. The grain boundary phase in the HD powder is <2 μm in size. Recycled NdFeB material has a higher oxygen content compared to the primary source material. This additional oxygen mainly occurs at the Rare Earth (RE rich grain boundary phase (GBP, because rare earth elements oxidise rapidly when exposed to air. This higher oxygen level in the material results in a drop in density, coercivity, and remanence of sintered NdFeB magnets. The particle size of the GBP is too small to separate by sieving or conventional screening technology. In this work, an attempt has been made to separate the GBP from the matrix phase using a hydrocyclone, and to optimise the separation process. HD powder, obtained from hard disk drive (HDD scrap NdFeB sintered magnets, was used as a starting material and passed through a hydrocyclone a total number of six times. The X-ray fluorescence (XRF analysis and sieve analysis of overflows showed the matrix phase had been directed to the underflow while the GBP was directed to the overflow. The optimum separation was achieved with three passes. Underflow and overflow samples were further analysed using an optical microscope and MagScan and matrix phase particles were found to be magnetic.

Comparison of FeS, FeS + S and solid superacid catalytic properties for coal hydro-liquefaction

Energy Technology Data Exchange (ETDEWEB)

Zhicai Wang; Hengfu Shui; Dexiang Zhang; Jinsheng Gao [East China University of Science and Technology, Shanghai (China). College of Resource and Environment Engineering

2007-03-15

Catalyst plays an important role in direct coal liquefaction. This paper focuses on the catalytic behavior of a novel SO{sub 4}{sup 2-}/ZrO{sub 2} superacid catalyst in coal hydro-liquefaction. A series of hydro-liquefaction experiments were conducted under mild conditions - 400{sup o}C, 30 min and H{sub 2} initial pressure 4 MPa in a batch autoclave with a volume of 100 ml. The catalytic property of SO{sub 4}{sup 2-}/ZrO{sub 2} was compared with FeS and FeS + S by Shenhua coal. The liquefaction products catalyzed by different catalysts were analyzed by FTIR spectrum, {sup 1}H NMR spectrum and element analysis. In addition, the SO{sub 4}{sup 2-}/ZrO{sub 2} solid superacid was characterized. The results indicated that the SO{sub 4}{sup 2-}/ZrO{sub 2} solid superacid shows outstanding catalytic property for direct liquefaction of coal and gives the highest coal conversion and gas + oil yield compared to other two catalysts. The THF conversion and the extraction yield of CS{sub 2}/NMP mixed solvent of liquefied coal catalyzed with SO{sub 4}{sup 2-}/ZrO{sub 2} are 76.3%, daf and 81.2%, daf respectively, and the yield of gas + oil is 62.5%, daf under the condition used in this study. The pyrolysis of coal macromolecular clusters can be promoted by catalysts such as FeS, FeS + S and SO{sub 4}{sup 2-}/ZrO{sub 2}. There may be only the pyrolysis of volatile matter and the relaxation of the structure of coal macromolecular clusters in non-catalytic liquefaction at 400{sup o}C. Added sulfur in FeS can improve the catalytic activity of hydrogenation. SO{sub 4}{sup 2-}/ZrO{sub 2} is a notable catalyst in the study of coal direct liquefaction because it shows excellent catalytic activities for the pyrolysis and the hydrogenation. In addition, it has been found that the C-O bond is the most stable group in coal liquefaction reaction except for the covalent bond between carbon and carbon. 34 refs., 6 figs., 6 tabs.

Cermet Fuel Element (FE) on the basis of micro fuel - FE prototype for future power engineering

International Nuclear Information System (INIS)

Fedik, I.; Deniskin, V.; Nalivaev, V.; Gavrilin, S.

2006-01-01

The FE with ceramic fuel and cladding of E110 alloy under average burnup depth of 43-45MW day/kg U with providing of 3 and 4 year operation periods are used successfully in WWER. The program had been developed for improving of the fuel cycles economical indexes and for further increasing the WWER operational characteristics. In this program the reactor safety increasing has been foreseen and also the coefficient of capacity using (KIUM) at the expense of the average implement of 55-60 MW day/kg U has been achieved. The program foresees also the integration of 5-6 year fuel cycle and other developments. It is planning to solve the pointed problems with help of traditional technical solution, directed to the improving of FE with ceramic fuel. In the present paper the design-engineering and experimental development results have been presented for creation of cermet FE on the basis of micro-fuel with matrix structure (in the further -the cermet FE) for WWER. The works have been carried out over period of the last 10 years in SRI SIA 'Luch' jointly with OKB 'Gidropress', VSRINM Bochvar name, RNTs 'Kurchatovsky institute', FEI and other. During the cermet FE introduction on the basis micro fuel at the NPP, external FE construction constant is kept. That allows installation of the new active zones without any sufficient changing of reactor installations constructions. Using of cermet FE in a new generation of WWER will allow to realize its quality in large volume, in particular, to create the first hermetic contour, to simplify and to reduce the price of safety systems, automatic adjustment, radiation protection, heat transfer purity, etc. The using of cermet FE, for example, in WWER may attach to the installation the exceeded operational properties of safety in different operation conditions, manoeuvrability, vibration strength, FA life time and FE geometrical stability

Effect of symbiotic compound Fe{sub 2}P{sub 2}O{sub 7} on electrochemical performance of LiFePO{sub 4}/C cathode materials

Energy Technology Data Exchange (ETDEWEB)

Liu, Shuxin, E-mail: liushuxin88@126.com [School of Chemistry and Chemical Engineering, Mianyang Normal University, Mianyang, Sichuan 621000 (China); Gu, Chunlei [School of Chemical and Pharmaceutical Engineering, Hebei University of Science and Technology, Shijiazhuang, Hebei 050018 (China); Wang, Haibin [School of Chemistry and Chemical Engineering, Mianyang Normal University, Mianyang, Sichuan 621000 (China); Liu, Ruijiang [School of Pharmacy, Jiangsu University, Zhenjiang, Jiangsu 212013 (China); Wang, Hong; He, Jichuan [School of Chemistry and Chemical Engineering, Mianyang Normal University, Mianyang, Sichuan 621000 (China)

2015-10-15

In order to study the effect of symbiotic compound Fe{sub 2}P{sub 2}O{sub 7} on electrochemical performance of LiFePO{sub 4}/C cathode materials, the LiFePO{sub 4}/Fe{sub 2}P{sub 2}O{sub 7}/C cathode materials were synthesized by in-situ synthesis method. The phase compositions and microstructures of the products were characterized by X-ray powder diffraction (XRD) and field emission scanning electron microscope (FESEM). Results indicate that the existence of Fe{sub 2}P{sub 2}O{sub 7} does not alter LiFePO{sub 4} crystal structure and the existence of Fe{sub 2}P{sub 2}O{sub 7} decreases the particles size of LiFePO{sub 4}. The electrochemical behavior of cathode materials was analyzed using galvanostatic measurement and cyclic voltammetry (CV). The results show that the existence of Fe{sub 2}P{sub 2}O{sub 7} improves electrochemical performance of LiFePO{sub 4} cathode materials in specific capability and lithium ion diffusion rate. The charge–discharge specific capacity and apparent lithium ion diffusion coefficient increase with Fe{sub 2}P{sub 2}O{sub 7} content and maximizes around the Fe{sub 2}P{sub 2}O{sub 7} content is 5 wt%. It has been had further proved that the Fe{sub 2}P{sub 2}O{sub 7} adding enhances the lithium ion transport to improve the electrochemical performance of LiFePO{sub 4} cathode materials. However, excessive Fe{sub 2}P{sub 2}O{sub 7} will block the electron transfer pathway and affect the electrochemical performances of LiFePO{sub 4} directly. - Graphical abstract: The LiFePO{sub 4}/Fe{sub 2}P{sub 2}O{sub 7}/C cathode materials were synthesized by in-situ synthesis method. The existence of Fe{sub 2}P{sub 2}O{sub 7} does not alter LiFePO{sub 4} crystal structure and the existence of Fe{sub 2}P{sub 2}O{sub 7} decreases the particles size of LiFePO{sub 4}. The charge–discharge specific capacity and apparent lithium ion diffusion coefficient increase with Fe{sub 2}P{sub 2}O{sub 7} content. However, excessive Fe{sub 2}P{sub 2}O{sub 7} will

Generalization of first-principles thermodynamic model: Application to hexagonal close-packed ε-Fe3N

DEFF Research Database (Denmark)

Bakkedal, Morten B.; Shang, Shu- Li; Liu, Zi-Kui

2016-01-01

A complete first-principles thermodynamic model was developed and applied to hexagonal close-packed structure ε-Fe3N. The electronic structure was calculated using density functional theory and the quasiharmonic phonon approximation to determine macroscopic thermodynamic properties at finite...

Skull Thickness Morphing for an Age and Sex Specific FE Model of the Skull.

Science.gov (United States)

Jones, Derek A; Urban, Jillian E; Lillie, Elizabeth M; Stitzel, Joel D

2015-01-01

Skull deformation is believed to be a contributing factor in traumatic brain injury (TBI). Furthermore, skull thickness is thought to be an important factor governing deformation of the skull and its susceptibility to fracture. Although many studies have been done to understand the mechanisms of brain injury and skull fracture, the majority of the cadaveric and finite element (FE) modeling efforts are comprised of older males and 50th percentile male skulls, respectively, which do not accurately represent the population as a whole. This study employed a set of skull table thickness regressions defined at homologous landmarks on the skull which were calculated from 123 pre-existing head CT scans (ages 20-100) using a cortical density-based algorithm. A method was developed to morph the Global Human Body Models Consortium (GHBMC) 50th percentile male skull model to age and gender specific geometries based on the full thickness regressions using a Thin Plate Spline algorithm. A quantitative measure of morphing error was devised and measured using the morphed and desired full thickness values at the homologous landmark locations. This methodology can be used to create gender and age-specific FE models of the skull and will ultimately be used to understand the relationship between cortical thickness, skull deformation, and head injury.

Viscosity of SiO2-"FeO"-Al2O3 System in Equilibrium with Metallic Fe

Science.gov (United States)

Chen, Mao; Raghunath, Sreekanth; Zhao, Baojun

2013-08-01

The present study delivered the measurements of viscosities in SiO2-"FeO"-Al2O3 system in equilibrium with metallic Fe. The rotational spindle technique was used in the measurements at the temperature range of 1473 K to 1773 K (1200 °C to 1500 °C). Molybdenum crucibles and spindles were employed in all measurements. The Fe saturation condition was maintained by an iron plate placed at the bottom of the crucible. The equilibrium compositions of the slags were measured by EPMA after the viscosity measurements. The effect of up to 20 mol. pct Al2O3 on the viscosity of the SiO2-"FeO" slag was investigated. The "charge compensation effect" of the Al2O3 and FeO association has been discussed. The modified quasi-chemical viscosity model has been optimized in the SiO2-"FeO"-Al2O3 system in equilibrium with metallic Fe to describe the viscosity measurements of the present study.

Fe atom exchange between aqueous Fe2+ and magnetite.

Science.gov (United States)

Gorski, Christopher A; Handler, Robert M; Beard, Brian L; Pasakarnis, Timothy; Johnson, Clark M; Scherer, Michelle M

2012-11-20

The reaction between magnetite and aqueous Fe(2+) has been extensively studied due to its role in contaminant reduction, trace-metal sequestration, and microbial respiration. Previous work has demonstrated that the reaction of Fe(2+) with magnetite (Fe(3)O(4)) results in the structural incorporation of Fe(2+) and an increase in the bulk Fe(2+) content of magnetite. It is unclear, however, whether significant Fe atom exchange occurs between magnetite and aqueous Fe(2+), as has been observed for other Fe oxides. Here, we measured the extent of Fe atom exchange between aqueous Fe(2+) and magnetite by reacting isotopically "normal" magnetite with (57)Fe-enriched aqueous Fe(2+). The extent of Fe atom exchange between magnetite and aqueous Fe(2+) was significant (54-71%), and went well beyond the amount of Fe atoms found at the near surface. Mössbauer spectroscopy of magnetite reacted with (56)Fe(2+) indicate that no preferential exchange of octahedral or tetrahedral sites occurred. Exchange experiments conducted with Co-ferrite (Co(2+)Fe(2)(3+)O(4)) showed little impact of Co substitution on the rate or extent of atom exchange. Bulk electron conduction, as previously invoked to explain Fe atom exchange in goethite, is a possible mechanism, but if it is occurring, conduction does not appear to be the rate-limiting step. The lack of significant impact of Co substitution on the kinetics of Fe atom exchange, and the relatively high diffusion coefficients reported for magnetite suggest that for magnetite, unlike goethite, Fe atom diffusion is a plausible mechanism to explain the rapid rates of Fe atom exchange in magnetite.

Electronic structure and magnetic properties of Pd sub(3)Fe

International Nuclear Information System (INIS)

Kuhnen, C.A.

1988-01-01

In this work we study the electronic and magnetic properties of the Pd sub(3)Fe alloy. For the ordered phase of Pd sub(3)Fe we employed the Linear Muffin-Tin Orbitals Method, with the atomic sphere approximation, which is a first principles method and includes spin polarization. The theoretical results for the thermal and magnetic properties show good agreement with experience. Here we explain the formation of the localized magnetic moments from completely itinerant electrons. We investigate the influence of the hydrogen in the physical properties of the compound Pd sub(3)Fe, where we obtain a drastic reduction in the magnetic moments at the Pd and Fe sites. This reduction is confirmed by experience. The self consistent potentials of the Pd sub(3)Fe compound were used for an analysis of the influence of the disorder in the electronic structure of Pd sub(3)Fe alloy. To this end, we employ a spin polarized version of the Green's Function Method with the Coherent Potential Approximation (or KKR-CPA). The results obtained show that in random ferromagnetic alloys different degrees of disorder occurs for the different spin directions. The formation of the magnetic moments in these alloys were explained from the existence of 'virtual crystal' states for spin up electrons and 'split band' states for spin down electrons. Finally we employ the muffin-tin orbitals to calculate the X-ray photoemission spectra of the Pd sub(3)Fe and Pd sub(3)FeH compounds, which allows us a direct comparison between theory and experiment. (author)

The Moessbauer effect in Fe(III) HEDTA, Fe(III) EDTA, and Fe(III) CDTA compounds

International Nuclear Information System (INIS)

Prado, F.R.

1989-01-01

The dependence of Moessbauer spectra with pH value of Fe(III)HEDTA and Fe(III)CDTA compounds is studied. Informations on formation processes of LFe-O-FeL (L=ligand) type dimers by the relation of titration curves of Fe(III)EDTA, Fe(III)HEDTA and Fe(III)CDTA compounds with the series of Moessbauer spectra, are obtained. Some informations on Fe-O-Fe bond structure are also obtained. Comparing the titration curves with the series of Moessbauer spectra, it is concluded that the dimerization process begins when a specie of the form FeXOH α (X = EDTA, HEDTA, CDTA; α = -1, -2) arises. (M.C.K.) [pt

Periodic Properties of 1D FE Discrete Models in High Frequency Dynamics

Directory of Open Access Journals (Sweden)

A. Żak

2016-01-01

Full Text Available Finite element discrete models of various engineering 1D structures may be considered as structures of certain periodic characteristics. The source of this periodicity comes from the discontinuity of stress/strain field between the elements. This behaviour remains unnoticeable, when low frequency dynamics of these structures is investigated. At high frequency regimes, however, its influence may be strong enough to dominate calculated structural responses distorting or even falsifying them completely. In this paper, certain computational aspects of structural periodicity of 1D FE discrete models are discussed by the authors. In this discussion, the authors focus their attention on an exemplary problem of 1D rod modelled according to the elementary theory.

A novel Direct Small World network model

Directory of Open Access Journals (Sweden)

LIN Tao

2016-10-01

Full Text Available There is a certain degree of redundancy and low efficiency of existing computer networks.This paper presents a novel Direct Small World network model in order to optimize networks.In this model,several nodes construct a regular network.Then,randomly choose and replot some nodes to generate Direct Small World network iteratively.There is no change in average distance and clustering coefficient.However,the network performance,such as hops,is improved.The experiments prove that compared to traditional small world network,the degree,average of degree centrality and average of closeness centrality are lower in Direct Small World network.This illustrates that the nodes in Direct Small World networks are closer than Watts-Strogatz small world network model.The Direct Small World can be used not only in the communication of the community information,but also in the research of epidemics.

Paramagnetic Spin Correlations in CaFe2As2 Single Crystals

International Nuclear Information System (INIS)

Omar Diallo, Souleymane; Pratt, Daniel; Fernandes, Rafael; Tian, Wei; Zarestky, J.L.; Lumsden, Mark D.; Perring, T.G.; Broholm, C.; Ni, Ni; Budko, S.L.; Canfield, Paul; Li, Haifeng; Vaknin, D.; Kreyssig, A.; Goldman, A.I.; Mcqueeney, R.J.

2010-01-01

Magnetic correlations in the paramagnetic phase of CaFe2As2(TN=172 K) have been examined by means of inelastic neutron scattering from 180 K ( 1.05TN) up to 300 K (1.8TN). Despite the first-order nature of the magnetic ordering, strong but short-ranged antiferromagnetic (AFM) correlations are clearly observed. These correlations, which consist of quasielastic scattering centered at the wave vector QAFM of the low-temperature AFM structure, are observed up to the highest measured temperature of 300 K and at high energy transfer ( >60 meV). The L dependence of the scattering implies rather weak interlayer coupling in the tetragonal c direction corresponding to nearly two-dimensional fluctuations in the (ab) plane. The spin correlation lengths within the Fe layer are found to be anisotropic, consistent with underlying fluctuations of the AFM stripe structure. Similar to the cobalt-doped superconducting BaFe2As2 compounds, these experimental features can be adequately reproduced by a scattering model that describes short-ranged and anisotropic spin correlations with overdamped dynamics.

Monitoring, field experiments, and geochemical modeling of Fe(II) oxidation kinetics in a stream dominated by net-alkaline coal-mine drainage, Pennsylvania, USA

Science.gov (United States)

Cravotta,, Charles A.

2015-01-01

Watershed-scale monitoring, field aeration experiments, and geochemical equilibrium and kinetic modeling were conducted to evaluate interdependent changes in pH, dissolved CO2, O2, and Fe(II) concentrations that typically take place downstream of net-alkaline, circumneutral coal-mine drainage (CMD) outfalls and during aerobic treatment of such CMD. The kinetic modeling approach, using PHREEQC, accurately simulates observed variations in pH, Fe(II) oxidation, alkalinity consumption, and associated dissolved gas concentrations during transport downstream of the CMD outfalls (natural attenuation) and during 6-h batch aeration tests on the CMD using bubble diffusers (enhanced attenuation). The batch aeration experiments demonstrated that aeration promoted CO2 outgassing, thereby increasing pH and the rate of Fe(II) oxidation. The rate of Fe(II) oxidation was accurately estimated by the abiotic homogeneous oxidation rate law −d[Fe(II)]/dt = k1·[O2]·[H+]−2·[Fe(II)] that indicates an increase in pH by 1 unit at pH 5–8 and at constant dissolved O2 (DO) concentration results in a 100-fold increase in the rate of Fe(II) oxidation. Adjusting for sample temperature, a narrow range of values for the apparent homogeneous Fe(II) oxidation rate constant (k1′) of 0.5–1.7 times the reference value of k1 = 3 × 10−12 mol/L/min (for pH 5–8 and 20 °C), reported by Stumm and Morgan (1996), was indicated by the calibrated models for the 5-km stream reach below the CMD outfalls and the aerated CMD. The rates of CO2 outgassing and O2ingassing in the model were estimated with first-order asymptotic functions, whereby the driving force is the gradient of the dissolved gas concentration relative to equilibrium with the ambient atmosphere. Although the progressive increase in DO concentration to saturation could be accurately modeled as a kinetic function for the conditions evaluated, the simulation of DO as an instantaneous equilibrium process did not affect the

Thickness dependence of voltage-driven magnetization switching in FeCo/PI/piezoelectric actuator heterostructures

Science.gov (United States)

Cui, B. S.; Guo, X. B.; Wu, K.; Li, D.; Zuo, Y. L.; Xi, L.

2016-03-01

Strain mediated magnetization switching of ferromagnetic/substrate/piezoelectric actuator heterostructures has become a hot issue due to the advantage of low-power consumption. In this work, Fe65Co35 thin films were deposited on a flexible polyamides (PI) substrate, which has quite low Young’s module (~4 GPa for PI as compared to ~180 GPa for Si) and benefits from complete transfer of the strain from the piezoelectric actuator to magnetic thin films. A complete 90° transition of the magnetic easy axis was realized in 50 nm thick FeCo films under the voltage of 70 V, while a less than 90° rotation angle of the magnetic easy axis direction was observed in other samples, which was ascribed to the distribution of the anisotropy field and/or the orthogonal misalignment between stress induced anisotropy and original uniaxial anisotropy. A model considering two uniaxial anisotropies with orthogonal arrangement was used to quantitatively understand the observed results and the linear-like voltage dependent anisotropy field, especially for 10 nm FeCo films, in which the switching mechanism along the easy axis direction can be explained by the domain wall depinning model. It indicates that the magnetic domain-wall movement velocity may be controlled by strain through tuning the energy barrier of the pinning in heterostructures. Moreover, voltage-driven 90° magnetization switching with low-power consumption was achieved in this work.

Thickness dependence of voltage-driven magnetization switching in FeCo/PI/piezoelectric actuator heterostructures

International Nuclear Information System (INIS)

Cui, B S; Guo, X B; Wu, K; Li, D; Zuo, Y L; Xi, L

2016-01-01

Strain mediated magnetization switching of ferromagnetic/substrate/piezoelectric actuator heterostructures has become a hot issue due to the advantage of low-power consumption. In this work, Fe 65 Co 35 thin films were deposited on a flexible polyamides (PI) substrate, which has quite low Young’s module (∼4 GPa for PI as compared to ∼180 GPa for Si) and benefits from complete transfer of the strain from the piezoelectric actuator to magnetic thin films. A complete 90° transition of the magnetic easy axis was realized in 50 nm thick FeCo films under the voltage of 70 V, while a less than 90° rotation angle of the magnetic easy axis direction was observed in other samples, which was ascribed to the distribution of the anisotropy field and/or the orthogonal misalignment between stress induced anisotropy and original uniaxial anisotropy. A model considering two uniaxial anisotropies with orthogonal arrangement was used to quantitatively understand the observed results and the linear-like voltage dependent anisotropy field, especially for 10 nm FeCo films, in which the switching mechanism along the easy axis direction can be explained by the domain wall depinning model. It indicates that the magnetic domain-wall movement velocity may be controlled by strain through tuning the energy barrier of the pinning in heterostructures. Moreover, voltage-driven 90° magnetization switching with low-power consumption was achieved in this work. (paper)

Action of a clay suspension on an Fe(0) surface under anoxic conditions: Characterization of neoformed minerals at the Fe(0)/solution and Fe(0)/atmosphere interfaces

International Nuclear Information System (INIS)

Le Pape, Pierre; Rivard, Camille; Pelletier, Manuel; Bihannic, Isabelle; Gley, Renaud; Mathieu, Sandrine; Salsi, Lise; Migot, Sylvie; Barres, Odile; Villiéras, Frédéric; Michau, Nicolas

2015-01-01

Highlights: • Immersion of an Fe(0) foil in a clay suspension at 90 °C and in anoxic conditions. • Magnetite was observed on the atmospheric part. • Iron-rich 7 Å serpentines were observed on the clay suspension part. • A gradient in serpentine cristallochemistry was observed. • A pure Fe–Si phyllosilicate was identified at the Fe(0)/clay suspension contact. - Abstract: To better understand the reaction mechanisms involved at the Fe(0)/clay minerals interface, we investigate in the present study the reaction between an Fe(0) surface and a clay suspension extracted from the Callovo-Oxfordian claystone (COx). Batch experiments were carried out under anoxic conditions in sealed autoclave, at 90 °C to mimic predicted radioactive waste disposal conditions. An Fe(0) foil was introduced into the autoclave so that the lower part of the foil was immersed in the clay suspension while the upper part was contacted with the atmosphere of the experimental setup. After two months, the mineralogical deposits that precipitated at the surface of the Fe(0) foil were analyzed using multiple techniques, namely X-ray diffraction (XRD), scanning/transmission electron microscopy associated to microanalysis (SEM/TEM–EDXS), and micro-spectroscopic measurements (μ-FTIR and μ-Raman). Both parts of the Fe(0) foil were then shown to react: magnetite was the main resulting mineral formed at the Fe(0) surface in the atmospheric conditions whereas serpentine 1:1 phyllosilicates were the main end-products in the clay suspension. The analyses performed on the immersed part of the foil revealed a spatial heterogeneity in both serpentine cristallochemistry and morphology, with a gradient from the Fe(0) contact point toward the clay suspension. A pure Fe–Si phyllosilicate ring was observed at the direct contact point with the Fe(0) foil and a progressive incorporation of Al instead of Fe into the clay phases was identified as deposit thickness increased from the Fe(0) surface to

Effect of surface Fe-S hybrid structure on the activity of the perfect and reduced α-Fe2O3(001) for chemical looping combustion

Science.gov (United States)

Xiao, Xianbin; Qin, Wu; Wang, Jianye; Li, Junhao; Dong, Changqing

2018-05-01

Sulfurization of the gradually reduced Fe2O3 surfaces is inevitable while Fe2O3 is used as an oxygen carrier (OC) for coal chemical looping combustion (CLC), which will result in formation of Fe-S hybrid structure on the surfaces. The Fe-S hybrid structure will directly alter the reactivity of the surfaces. Therefore, detailed properties of Fe-S hybrid structure over the perfect and reduced Fe2O3(001) surfaces, and its effect on the interfacial interactions, including CO oxidization and decomposition on the surfaces, were investigated by using density functional theory (DFT) calculations. The S atom prefers to chemically bind to Fe site with electron transfer from the surfaces to the S atom, and a deeper reduction of Fe2O3(001) leads to an increasing interaction between S and Fe. The formation of Fe-S hybrid structure alters the electronic properties of the gradually reduced Fe2O3(001) surfaces, promoting CO oxidation on the surfaces ranging from Fe2O3 to FeO, but depressing carbon deposition on the surfaces ranging from FeO to Fe. The sulfurized FeO acts as a watershed to realize relatively high CO oxidation rate and low carbon deposition. Results provided a fundamental understanding for controlling and optimizing the CLC processes.

Spin reorientation in α-Fe2O3 nanoparticles induced by interparticle exchange interactions in alpha-Fe2O3/NiO nanocomposites

DEFF Research Database (Denmark)

Frandsen, Cathrine; Lefmann, Kim; Lebech, Bente

2011-01-01

We report that the spin structure of alpha-Fe2O3 nanoparticles rotates coherently out of the basal (001) plane at low temperatures when interacting with thin plate-shaped NiO nanoparticles. The observed spin reorientation (up to similar to 70 degrees) in alpha-Fe2O3 nanoparticles has, in appearan......, similarities to the Morin transition in bulk alpha-Fe2O3, but its origin is different-it is caused by exchange coupling between aggregated nanoparticles of alpha-Fe2O3 and NiO with different directions of easy axes of magnetization.......We report that the spin structure of alpha-Fe2O3 nanoparticles rotates coherently out of the basal (001) plane at low temperatures when interacting with thin plate-shaped NiO nanoparticles. The observed spin reorientation (up to similar to 70 degrees) in alpha-Fe2O3 nanoparticles has, in appearance...

Si/Fe flux ratio influence on growth and physical properties of polycrystalline β-FeSi2 thin films on Si(100) surface

Science.gov (United States)

Tarasov, I. A.; Visotin, M. A.; Aleksandrovsky, A. S.; Kosyrev, N. N.; Yakovlev, I. A.; Molokeev, M. S.; Lukyanenko, A. V.; Krylov, A. S.; Fedorov, A. S.; Varnakov, S. N.; Ovchinnikov, S. G.

2017-10-01

This work investigates the Si/Fe flux ratio (2 and 0.34) influence on the growth of β-FeSi2 polycrystalline thin films on Si(100) substrate at 630 °C. Lattice deformations for the films obtained are confirmed by X-ray diffraction analysis (XRD). The volume unit cell deviation from that of β-FeSi2 single crystal are 1.99% and 1.1% for Si/Fe =2 and Si/Fe =0.34, respectively. Absorption measurements show that the indirect transition ( 0.704 eV) of the Si/Fe =0.34 sample changes to the direct transition with a bandgap value of 0.816 eV for the sample prepared at Si/Fe =2. The absorption spectrum of the Si/Fe =0.34 sample exhibits an additional peak located below the bandgap energy value with the absorption maximum of 0.36 eV. Surface magneto-optic Kerr effect (SMOKE) measurements detect the ferromagnetic behavior of the β-FeSi2 polycrystalline films grown at Si/Fe =0.34 at T=10 K, but no ferromagnetism was observed in the samples grown at Si/Fe =2. Theoretical calculations refute that the cell deformation can cause the emergence of magnetization and argue that the origin of the ferromagnetism, as well as the lower absorption peak, is β-FeSi2 stoichiometry deviations. Raman spectroscopy measurements evidence that the film obtained at Si/Fe flux ratio equal to 0.34 has the better crystallinity than the Si/Fe =2 sample.

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.

Adsorption of As(V) from water using Mg-Fe-based hydrotalcite (FeHT)

Energy Technology Data Exchange (ETDEWEB)

Tuerk, T. [Mineral Processing Division, Department of Mining Engineering, Karadeniz Technical University, 61080 Trabzon (Turkey); Alp, I., E-mail: ialp@ktu.edu.tr [Mineral Processing Division, Department of Mining Engineering, Karadeniz Technical University, 61080 Trabzon (Turkey); Deveci, H. [Mineral Processing Division, Department of Mining Engineering, Karadeniz Technical University, 61080 Trabzon (Turkey)

2009-11-15

This paper describes a study of the sorptive removal of arsenate (As(V)) from aqueous solutions by synthetically prepared Mg-Fe-based hydrotalcites (FeHT) as layered double hydroxide (LDH) adsorbents. The synthesis of Fe{sup 3+}-substituted hydrotalcites (FeHT) with the chemical formula [Mg(II){sub 6}Fe(III){sub 2}(OH){sub 16}]{sup 2+}[CO{sub 3} x yH{sub 2}O]{sup 2-} was achieved by a co-precipitation method. The reaction products were characterized by powder X-ray diffraction analysis. The influences of solution pH, initial arsenate (As(V)) concentration, and sorbent concentration were investigated in multiple kinetic runs. The adsorption rates and isotherms were investigated in batch experiments. The pseudo-first-order and second-order kinetic models were tested and the latter was found to fit better to the experimental data. Langmuir and Freundlich isotherms were used to describe the adsorption data from equilibrium experiments. The results have shown that FeHT has a high arsenate removal efficiency, with the ability to reduce the concentration of arsenate in the aqueous solution from an initial value of 330 {mu}g/l to <10 {mu}g/l (i.e. below the limit value specified by WHO).

Facile method for the synthesis of a magnetic CNTs-C@Fe-chitosan composite and its application in tetracycline removal from aqueous solutions.

Science.gov (United States)

Ma, Jie; Zhuang, Yuan; Yu, Fei

2015-06-28

A magnetic CNTs-C@Fe-chitosan composite (CNTs-C@Fe-CS) was prepared based on as-prepared carbon nanotubes (APCNTs). The metal nanoparticles in APCNTs could be utilized directly without any purification treatment, and the carbon shells provide an effective barrier against oxidation, acid dissolution, and movement of the MNPs, thus ensuring the long-term stability of CNTs-C@Fe-CS. The results showed that CNTs-C@Fe-CS contained more abundant oxygen and nitrogen containing functional groups after chitosan modification and the composite had good magnetization characteristics, even in acidic solutions. Then CNTs-C@Fe-CS was used as an adsorbent for the removal of tetracycline from aqueous solutions. Adsorption experiments indicated that CNTs-C@Fe-CS have a good adsorption capacity (qe) of tetracycline (104 mg g(-1)). The Freundlich isotherm model fitted the experimental data better than the Langmuir isotherm model. Kinetic regression results showed that the adsorption kinetics was more accurately represented by a pseudo second-order model. Intra-particle diffusion was involved in the adsorption, but it was not the only rate-controlling step. Cu(2+) and humic acid could promote the adsorption of tetracycline on CNTs-C@Fe-CS. The CNTs-C@Fe-CS adsorbents could be effectively and quickly separated by applying an external magnetic field and the adsorption capacity was still maintained at 99.3 mg g(-1) after being used 10 times. Therefore, CNTs-C@Fe-CS is a promising magnetic nanomaterial for preconcentration and separation of organic pollutants for environmental remediation.

Controllable synthesis, magnetic and biocompatible properties of Fe3O4 and α-Fe2O3 nanocrystals

International Nuclear Information System (INIS)

Zhou, Xi; Shi, Yanfeng; Ren, Lei; Bao, Shixiong; Han, Yu; Wu, Shichao; Zhang, Honggang; Zhong, Lubin; Zhang, Qiqing

2012-01-01

Iron oxide nanocrystals (NCs) with a series of well-controlled morphologies (octahedron, rod, wire, cube and plate) and compositions (Fe 3 O 4 and α-Fe 2 O 3 ) were synthesized via a facile hydrothermal process. The morphological and compositional control of various iron oxide NCs was based on the regulations of precursor thermolysis kinetics and surfactants. The obtained samples were characterized by XRD, SEM, TEM, SQUID and cytotoxicity test. These as-prepared iron oxide NCs showed excellent magnetic properties and good biocompatibility, paving the way for their high-efficiency bio-separation and bio-detection applications. - Graphical Abstract: Schematic illustration for the formation of iron oxide NCs (Fe 3 O 4 and α-Fe 2 O 3 ) with different controlled morphologies and compositions. Highlights: ► Iron oxide NCs with a series of well-controlled morphologies (octahedron, rod, wire, cube, and plate) and compositions (Fe 3 O 4 and α-Fe 2 O 3 ) were synthesized via a facile hydrothermal method. ► The mechanism of the morphological and compositional control process is directly related to precursor thermolysis kinetics and surfactants. ► These iron oxide NCs exhibited excellent magnetic response and good biocompatibility, which should have great applications in the cell separation and biodetection.

Fabrication high-purity Fe nanochains with near theoretical limit value of saturation magnetization of bulk Fe

Energy Technology Data Exchange (ETDEWEB)

Bian, Erkang [Henan University, Key Laboratory for Special Functional Materials of Ministry of Education (China); Xu, Yanling [Henan University, The Audit Department (China); Lou, Shiyun, E-mail: lousy@henu.edu.cn [Henan University, Key Laboratory for Special Functional Materials of Ministry of Education (China); Fu, Yunlong, E-mail: yunlongfu@dns.sxnu.edu.cn [Shanxi Normal University, School of Chemistry and Material Science (China); Zhou, Shaomin, E-mail: smzhou@henu.edu.cn [Henan University, Key Laboratory for Special Functional Materials of Ministry of Education (China)

2016-11-15

High-yield purity chain-like one-dimensional nanostructures consisting of single crystal Fe nanoparticles have been produced by using solution dispersion approach. Room temperature magnetic measurement shows that the as-fabricated Fe nanochains are ferromagnetic with a high saturation magnetization (203 emu/g) whereas the nanoparticles are single magnetic domains, which indicate that the as-synthesized products have superparamagnetism behavior with the saturation magnetization of about 28 emu/g. Maybe this results from the directional alignment of the nanoparticles. The excellent characteristic may have led to the potential applications in spin filtering, high density magnetic recording, and nanosensors.

Modeling of High Temperature Oxidation Behavior of FeCrAl Alloy by using Artificial Neural Network

Energy Technology Data Exchange (ETDEWEB)

Kim, Jae Joon; Ryu, Ho Jin [KAIST, Daejeon (Korea, Republic of)

2016-10-15

Refractory alloys are candidate materials for replacing current zirconium-base cladding of light water reactors and they retain significant creep resistance and mechanical strength at high temperatures up to 1500 ℃ due to their high melting temperature. Thermal neutron cross sections of refractory metals are higher than that of zirconium, however the loss of neutron can be overcome by reducing cladding thickness which can be facilitated with enhanced mechanical properties. However, most refractory metals show the poor oxidation resistance at a high temperature. Oxidation behaviors of the various compositions of FeCrAl alloys in high temperature conditions were modeled by using Bayesian neural network. The automatic relevance determination (ARD) technique represented the influence of the composition of alloying elements on the oxidation resistance of FeCrAl alloys. This model can be utilized to understand the tendency of oxidation behavior along the composition of each element and prove the applicability of neural network modeling for the development of new cladding material of light water reactors.

Structure, magnetism, and interface properties of epitactical thin Fe and FePt films on GaAs(001) substrates; Struktur, Magnetismus und Grenzflaecheneigenschaften epitaktischer duenner Fe- und FePt-Filme auf GaAs(001)-Substraten

Energy Technology Data Exchange (ETDEWEB)

Schuster, Ellen Ursula

2007-12-17

The research in this thesis is focused on the study of the Fe spin structure and interface magnetism of thin epitaxial Fe layers or epitaxial FePt alloy films with chemical L1{sub 0} order on GaAs(001) surfaces. The main method of investigation was isotope-specific conversion electron Moessbauer spectroscopy (CEMS) combined with the {sup 57}Fe probe-layer technique in the temperature range of 4.2-300 K. The film structure was studied using electron diffraction (RHEED) and X-ray diffraction (XRD). The chemical order parameter S determined by XRD was found to increase with rising growth temperature, T{sub S}, to a maximum value of 0.71, until long range order is destroyed at T{sub S}>350 C by alloying with the substrate. As an important result a linear correlation between short-range order (revealed by the relative spectral area of the L1{sub 0} phase) and long-range order S was observed. The observed perpendicular Fe spin texture, characterized by the mean tilting angle left angle {theta} right angle of the Fe spins (relative to the film normal direction), was found to correlate with the L1{sub 0} phase content and with S. Furthermore, epitaxial Fe(001) films on GaAs(001)-(4 x 6) and on GaAs(001)-LED surfaces were grown successfully. In the initial stage of Fe film growth non-monotonous behavior of the in-plane lattice parameter was observed by RHEED. The magnetic hyperfine field distributions P(B{sub hf}) at the Fe/GaAs interface extracted from CEMS spectra for T{sub S}=-140 C or room temperature (RT) were found to be very similar. The observed large mean hyperfine fields of left angle B{sub hf} right angle {approx}25-27 T at the interface indicate the presence of high average Fe moments of 1.7-1.8 {mu}{sub B}. Nonmagnetic interface layers either can be excluded (Fe/GaAs) or are very thin (0.5 ML,Fe/GaAs-LED). Owing to its island structure an ultrathin (1.9 ML thick) uncoated Fe(001) film on GaAs(001)-(4 x 6) shows superparamagnetism with a blocking temperature of

Reaction /sup 56/Fe (. gamma. ,. cap alpha. /sub 0/) and /sup 56/Fe (. gamma. , p/sub 0/)

Energy Technology Data Exchange (ETDEWEB)

Tamae, T; Sugawara, M [Tohoku Univ., Sendai (Japan). Lab. of Nuclear Science; Tsubota, H

1975-06-01

Precise analysis was made on the cross section of the /sup 56/Fe (..gamma.., ..cap alpha../sub 0/) reaction and the angular distribution at Esub(e) = 17 MeV, including the systematic error. The (..gamma.., ..cap alpha../sub 0/) reaction cross section was compared with a calculation using the compound nucleus model, utilizing the photon absorption cross section derived from the experimental values of /sup 56/Fe (..gamma.., n) and /sup 56/Fe (..gamma.., p) cross sections. From the (..gamma.., ..cap alpha../sub 0/) reaction cross section data of various nuclei, an empirical formula was obtained for determining the position of a peak in the (..gamma.., ..cap alpha../sub 0/) reaction cross section. The /sup 56/Fe (..gamma.., p/sub 0/) reaction cross section measured at an excitation energy in the range of 14.6--25.0 MeV was compared with the calculated one with the compound nucleus model, but the form and size differ totally.

In situ growth of well-ordered NiFe-MOF-74 on Ni foam by Fe2+ induction as an efficient and stable electrocatalyst for water oxidation.

Science.gov (United States)

Xing, Jiale; Guo, Kailu; Zou, Zehua; Cai, Minmin; Du, Jing; Xu, Cailing

2018-06-06

Well-ordered NiFe-MOF-74 is in situ grown on Ni foam by the induction of Fe2+ and directly used as an OER electrocatalyst. Benefited from the intrinsic open porous structure of MOF-74, the in situ formed MOF arrays and the synergistic effect of Ni and Fe, outstanding water oxidation activity is obtained in alkaline electrolytes with an overpotential of 223 mV at 10 mA cm-2.

Incorporating direct marketing activity into latent attrition models

NARCIS (Netherlands)

Schweidel, David A.; Knox, George

2013-01-01

When defection is unobserved, latent attrition models provide useful insights about customer behavior and accurate forecasts of customer value. Yet extant models ignore direct marketing efforts. Response models incorporate the effects of direct marketing, but because they ignore latent attrition,

Magnetic and electronic properties of Fe3O4/graphene heterostructures: First principles perspective

KAUST Repository

Mi, Wenbo; Yang, Hua; Cheng, Yingchun; Chen, Guifeng; Bai, Haili

2013-01-01

Magnetic and electronic properties of Fe3O4(111)/graphene heterostructures are investigated by first principles calculations. Different structural models have been considered, which differ in the interface termination of Fe3O4(111) surface with respect to the same monolayer graphene. In three models, the magnetic moment of Fe(A) has a major change due to less O atoms surrounding Fe(A) atoms than Fe(B). Magnetic moment is enhanced by 8.5%, 18.5%, and 8.7% for models (a), (b), and (c), respectively. Furthermore, the spin polarization of models (a) and (c) is lowered due to the simultaneous occurrence of density of states of spin-up Fe(A) and spin-down Fe(B) at Fermi lever. The spin polarization of model (b) remains the same as that of bulk Fe3O4. Our results suggest that different interface terminations and Fe(A) play an important role in determining the magnetism strength and spin polarization.

Magnetic and electronic properties of Fe3O4/graphene heterostructures: First principles perspective

KAUST Repository

Mi, Wenbo

2013-02-27

Magnetic and electronic properties of Fe3O4(111)/graphene heterostructures are investigated by first principles calculations. Different structural models have been considered, which differ in the interface termination of Fe3O4(111) surface with respect to the same monolayer graphene. In three models, the magnetic moment of Fe(A) has a major change due to less O atoms surrounding Fe(A) atoms than Fe(B). Magnetic moment is enhanced by 8.5%, 18.5%, and 8.7% for models (a), (b), and (c), respectively. Furthermore, the spin polarization of models (a) and (c) is lowered due to the simultaneous occurrence of density of states of spin-up Fe(A) and spin-down Fe(B) at Fermi lever. The spin polarization of model (b) remains the same as that of bulk Fe3O4. Our results suggest that different interface terminations and Fe(A) play an important role in determining the magnetism strength and spin polarization.

Effects of Au/Fe and Fe nanoparticles on Serratia bacterial growth and production of biosurfactant

International Nuclear Information System (INIS)

Liu, Jia; Vipulanandan, Cumaraswamy

2013-01-01

The overall objective of this study was to compare the effects of Au/Fe and Fe nanoparticles on the growth and performance of Serratia Jl0300. The nanoparticle effect was quantified not only by the bacterial growth on agar plate after 1 hour interaction with the nanoparticles, but also by its production of a biosurfactant from used vegetable oil. The nanoparticles were prepared using the foam method. The concentrations of the nanoparticles used for the bacterial interaction study were varied from 1 mg/L to 1 g/L. The test results showed that the effect of nanoparticles on the bacterial growth and biosurfactant production varied with nanoparticle type, concentrations, and interaction time with the bacteria. Au/Fe nanoparticles didn't show toxicity to Serratia after short time (1 h) exposure, while during 8 days fermentation Au/Fe nanoparticles inhibited the growth of Serratia as well as the biosurfactant production when the concentration of the nanoparticles was higher than 10 mg/L. Fe nanoparticles showed inhibition effects to bacterial growth both after short time and long time interaction with Serratia, as well as to biosurfactant production when its concentration was higher than 100 mg/L. Based on the trends observed in this study, analytical models have been developed to predict the bacterial growth and biosurfactant production with varying concentrations of nanoparticles. - Highlights: • Modeled the effect of nanoparticles on the bacterial growth and biosurfactant production. • Effects of Au/Fe nonoparticles on Serratia Bacterial Growth and Production of Biosurfactant. • Scanning Electron Micrograph of bacteria-nanoparticles interaction

Effects of Au/Fe and Fe nanoparticles on Serratia bacterial growth and production of biosurfactant

Energy Technology Data Exchange (ETDEWEB)

Liu, Jia; Vipulanandan, Cumaraswamy, E-mail: cvipulanandan@uh.edu

2013-10-15

The overall objective of this study was to compare the effects of Au/Fe and Fe nanoparticles on the growth and performance of Serratia Jl0300. The nanoparticle effect was quantified not only by the bacterial growth on agar plate after 1 hour interaction with the nanoparticles, but also by its production of a biosurfactant from used vegetable oil. The nanoparticles were prepared using the foam method. The concentrations of the nanoparticles used for the bacterial interaction study were varied from 1 mg/L to 1 g/L. The test results showed that the effect of nanoparticles on the bacterial growth and biosurfactant production varied with nanoparticle type, concentrations, and interaction time with the bacteria. Au/Fe nanoparticles didn't show toxicity to Serratia after short time (1 h) exposure, while during 8 days fermentation Au/Fe nanoparticles inhibited the growth of Serratia as well as the biosurfactant production when the concentration of the nanoparticles was higher than 10 mg/L. Fe nanoparticles showed inhibition effects to bacterial growth both after short time and long time interaction with Serratia, as well as to biosurfactant production when its concentration was higher than 100 mg/L. Based on the trends observed in this study, analytical models have been developed to predict the bacterial growth and biosurfactant production with varying concentrations of nanoparticles. - Highlights: • Modeled the effect of nanoparticles on the bacterial growth and biosurfactant production. • Effects of Au/Fe nonoparticles on Serratia Bacterial Growth and Production of Biosurfactant. • Scanning Electron Micrograph of bacteria-nanoparticles interaction.

Synthesis of FeCoNi nanoparticles by galvanostatic technique

International Nuclear Information System (INIS)

Budi, Setia; Hafizah, Masayu Elita; Manaf, Azwar

2016-01-01

Soft magnetic nanoparticles of FeCoNi have been becoming interesting objects for many researchers due to its potential application in electronic devices. One of the most promising methods for material preparation is the electrodeposition which capable of growing nanoparticles alloy directly onto the substrate. In this paper, we report our electrodeposition studies on nanoparticles synthesis using galvanostatic electrodeposition technique. Chemical composition of the synthesized FeCoNi was successfully controlled through the adjustment of the applied currents. It is revealed that the content of each element, obtained from quantitative analysis using atomic absorption spectrometer (AAS), could be modified by the adjustment of current in which Fe and Co content decreased at larger applied currents, while Ni content increased. The nanoparticles of Co-rich FeCoNi and Ni-rich FeCoNi were obtained from sulphate electrolyte at the range of applied current investigated in this work. Broad diffracted peaks in the X-ray diffractograms indicated typical nanostructures of the solid solution of FeCoNi.

Synthesis of FeCoNi nanoparticles by galvanostatic technique

Energy Technology Data Exchange (ETDEWEB)

Budi, Setia, E-mail: setiabudi@unj.ac.id [Potgraduate Program of Materials Science Study, Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Indonesia, Depok 16424 (Indonesia); Department of Chemistry, Faculty of Mathematics and Sciences, Universitas Negeri Jakarta, Jl. Pemuda No.10, Rawamangun, Jakarta 13220 (Indonesia); Hafizah, Masayu Elita; Manaf, Azwar, E-mail: azwar@ui.ac.id [Potgraduate Program of Materials Science Study, Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Indonesia, Depok 16424 (Indonesia)

2016-06-17

Soft magnetic nanoparticles of FeCoNi have been becoming interesting objects for many researchers due to its potential application in electronic devices. One of the most promising methods for material preparation is the electrodeposition which capable of growing nanoparticles alloy directly onto the substrate. In this paper, we report our electrodeposition studies on nanoparticles synthesis using galvanostatic electrodeposition technique. Chemical composition of the synthesized FeCoNi was successfully controlled through the adjustment of the applied currents. It is revealed that the content of each element, obtained from quantitative analysis using atomic absorption spectrometer (AAS), could be modified by the adjustment of current in which Fe and Co content decreased at larger applied currents, while Ni content increased. The nanoparticles of Co-rich FeCoNi and Ni-rich FeCoNi were obtained from sulphate electrolyte at the range of applied current investigated in this work. Broad diffracted peaks in the X-ray diffractograms indicated typical nanostructures of the solid solution of FeCoNi.

Magnetic properties in (Mn,Fe)-codoped ZnO nanowire

International Nuclear Information System (INIS)

Cao, Huawei; Lu, Pengfei; Cong, Zixiang; Yu, Zhongyuan; Cai, Ningning; Zhang, Xianlong; Gao, Tao; Wang, Shumin

2013-01-01

Using the first-principles density functional theory, we have studied the electronic structures and magnetic properties of Mn/Fe codoped ZnO nanowires systematically. The calculated results of formation energy indicate that the configuration of the lowest energy where Mn and Fe atoms form nearest neighbors on the outer cylindrical surface layer along the [0001] direction, will be determined. The magnetic coupling of 8 types of Mn/Fe codoped ZnO nanowires was investigated and ferromagnetic state was found in certain configurations. The mechanism is from the fierce hybridization between 3d of Mn and Fe with O 2p near the Fermi level. The relative energy difference for configuration VIII is 0.221 eV, which indicates that room temperature ferromagnetism could be obtained in such a system and Mn/Fe codoped ZnO nanowires are a promising nanoscale spintronic material. - Highlights: • The stable structure prefers that Mn/Fe form nearest neighbors on the outer surface. • The fierce p–d hybridization is responsible for ferromagnetic (FM) coupling. • Mn/Fe codoped ZnO nanowire is a promising FM semiconductor material

Magnetic properties in (Mn,Fe)-codoped ZnO nanowire

Energy Technology Data Exchange (ETDEWEB)

Cao, Huawei [Key Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications), Ministry of Education, Beijing 100876 (China); Lu, Pengfei, E-mail: photon.bupt@gmail.com [Key Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications), Ministry of Education, Beijing 100876 (China); Cong, Zixiang [School of Information and Communication Engineering, Beijing University of Posts and Telecommunications, Beijing 100976 (China); Yu, Zhongyuan; Cai, Ningning; Zhang, Xianlong [Key Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications), Ministry of Education, Beijing 100876 (China); Gao, Tao [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China); Wang, Shumin [Photonics Laboratory, Department of Microtechnology and Nanoscience, Chalmers University of Technology, 41296 Gothenburg (Sweden); State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050 (China)

2013-12-02

Using the first-principles density functional theory, we have studied the electronic structures and magnetic properties of Mn/Fe codoped ZnO nanowires systematically. The calculated results of formation energy indicate that the configuration of the lowest energy where Mn and Fe atoms form nearest neighbors on the outer cylindrical surface layer along the [0001] direction, will be determined. The magnetic coupling of 8 types of Mn/Fe codoped ZnO nanowires was investigated and ferromagnetic state was found in certain configurations. The mechanism is from the fierce hybridization between 3d of Mn and Fe with O 2p near the Fermi level. The relative energy difference for configuration VIII is 0.221 eV, which indicates that room temperature ferromagnetism could be obtained in such a system and Mn/Fe codoped ZnO nanowires are a promising nanoscale spintronic material. - Highlights: • The stable structure prefers that Mn/Fe form nearest neighbors on the outer surface. • The fierce p–d hybridization is responsible for ferromagnetic (FM) coupling. • Mn/Fe codoped ZnO nanowire is a promising FM semiconductor material.

[NiFe] hydrogenase structural and functional models: new bio-inspired catalysts for hydrogen evolution; Modeles structuraux et fonctionnels du site actif des hydrogenases [NiFe]: de nouveaux catalyseurs bio-inspires pour la production d'hydrogene

Energy Technology Data Exchange (ETDEWEB)

Oudart, Y

2006-09-15

Hydrogenase enzymes reversibly catalyze the oxidation and production of hydrogen in a range close to the thermodynamic potential. The [NiFe] hydrogenase active site contains an iron-cyano-carbonyl moiety linked to a nickel atom which is in an all sulphur environment. Both the active site originality and the potential development of an hydrogen economy make the synthesis of functional and structural models worthy. To take up this challenge, we have synthesised mononuclear ruthenium models and more importantly, nickel-ruthenium complexes, mimicking some structural features of the [NiFe] hydrogenase active site. Ruthenium is indeed isoelectronic to iron and some of its complexes are well-known to bear hydrides. The compounds described in this study have been well characterised and their activity in proton reduction has been successfully tested. Most of them are able to catalyze this reaction though their electrocatalytic potentials remain much more negative compared to which of platinum. The studied parameters point out the importance of the complexes electron richness, especially of the nickel environment. Furthermore, the proton reduction activity is stable for several hours at good rates. The ruthenium environment seems important for this stability. Altogether, these compounds represent the very first catalytically active [NiFe] hydrogenase models. Important additional results of this study are the synergetic behaviour of the two metals in protons reduction and the evidence of a protonation step as the limiting step of the catalytic cycle. We have also shown that a basic site close to ruthenium improves the electrocatalytic potential of the complexes. (author)

Resonant Ni and Fe KLL Auger spectra photoexcited from NiFe alloys

International Nuclear Information System (INIS)

Koever, L.; Cserny, I.; Berenyi, Z.; Egri, S.; Novak, M.

2005-01-01

Complete text of publication follows. KLL Auger spectra of 3d transition metal atoms in solid environment, measured using high energy resolution, give an insight into the details of the local electronic structure surrounding the particular atoms emitting the signal Auger electrons. Fine tuning the energy of the exciting monochromatic photons across the K-absorption edge, features characteristic to resonant phenomena can be identified in the spectra. The shapes of the resonantly photoexcited KLL Auger spectra induced from 3d transition metals and alloys are well interpreted by the single step model of the Auger process, based on the resonant scattering theory. The peak shapes are strongly influenced by the 4p partial density of unoccupied electronic states around the excited atom. High energy resolution studies of KLL Auger spectra of 3d transition metals using laboratory X-ray sources, however, request very demanding experiments and yield spectra of limited statistical quality making the evaluation of the fine details in the spectra difficult. The Tunable High Energy XPS (THE- XPS) instrument at BW2 offers optimum photon x and energy resolution for spectroscopy of deep core Auger transitions. For the present measurements high purity polycrystalline Ni and Fe sheets as well as NiFe alloy samples of different compositions (Ni 80 Fe 20 , Ni 50 Fe 50 , Ni 20 Fe 80 ) were used. The surfaces of the samples were cleaned by in-situ argon ion sputtering. The measurements of the Ni and Fe KL 23 L 23 Auger spectra of the metal and alloy samples were performed with the THE-XPS instrument using high electron energy resolution (0.2 eV). In Fig.1, the measured Fe KL 23 L 23 spectrum, photoexcited at the Fe K absorption edge from Fe metal, is compared with the respective spectrum excited from a Ni 50 Fe 50 alloy. A significant broadening of the 1 D 2 peak and an enhancement of the spectral intensity at the low energy loss part of this peak observed in the alloy sample, while the

Growth and characterization of Fe nanostructures on GaN

International Nuclear Information System (INIS)

Honda, Yuya; Hayakawa, Satoko; Hasegawa, Shigehiko; Asahi, Hajime

2009-01-01

We have investigated the growth of Fe nanostructures on GaN(0 0 0 1) substrates at room temperature using reflection high-energy electron diffraction (RHEED), scanning tunneling microscopy (STM), and superconducting quantum interference device magnetometer. Initially, a ring RHEED pattern appears, indicating the growth of polycrystalline α-Fe. At around 0.5 nm deposition, the surface displays a transmission pattern from α-Fe films with the epitaxial relationship of Fe(1 1 0)//GaN(0 0 0 1) and Fe[1 -1 1]//GaN[1 1 -2 0] (Kurdjumov-Sachs (KS) orientational relationship). Further deposition to 1 nm results in the appearance of a new spot pattern together with the pattern from domains with the KS orientation relationship. The newly observed pattern shows that Fe layers are formed with the epitaxial relationship of Fe(1 1 0)//GaN(0 0 0 1) and Fe[0 0 1]//GaN[1 1 -2 0] (Nishiyama-Wasserman (NW) orientational relationship). From STM images for Fe layers with the KS and NW orientational relationships, it can be seen that Fe layers with the KS relationship consist of round-shaped Fe nanodots with below 7 nm in average diameter. These nanodots coalesce to form nanodots elongating along the Fe[1 0 0] direction, and they have the KS orientational relationship. Elongated Fe nanodots with the NW relationship show ferromagnetism while round-shaped Fe nanodots with the KS relationship show super-paramagnetic behavior. We will discuss their magnetic properties in connection with the change in crystalline configurations of nanodots.

Direct immobilization of antibodies on Zn-doped Fe_3O_4 nanoclusters for detection of pathogenic bacteria

International Nuclear Information System (INIS)

Pal, Monalisa; Lee, Sanghee; Kwon, Donghoon; Hwang, Jeongin; Lee, Hyeonjeong; Hwang, Seokyung; Jeon, Sangmin

2017-01-01

Zinc-doped magnetic nanoclusters (Zn-MNCs) were synthesized and used to detect pathogenic bacteria in milk. Hydrothermally synthesized Zn-MNCs exhibited stronger magnetic properties than pure MNCs, which facilitated the magnetic separation from the sample using a permanent magnet. The presence of accessible Zn sites allows the direct immobilization of half-fragmented antibodies over Zn-MNCs through strong Zn−S bonds and prevents the tedious multiple steps of molecular functionalization or coating with costly noble metals prior to conjugation with an antibody. After the capture and magnetic separation of Salmonella in milk using the antibody-functionalized Zn-MNCs, the concentration of bacteria was determined with a portable ATP luminometer and the detection limit was found to be 10 CFU/mL. - Highlights: • Zn-doped Fe_3O_4 nanoclusters (Zn-MNCs) were synthesized by hydrothermal method. • Antibodies were directly immobilized over Zn-MNCs through strong Zn–S_t_h_i_o_l bonds. • Higher magnetization of Zn-MNCs than pure MNCs facilitates the magnetic separation. • Detection limit of pathogenic bacteria in milk was found to be 10 cfu/mL. • Cost effective, sensitive and selective detection of bacteria.

Pure and Fe-Doped Mesoporous Titania Catalyse the Oxidation of Acid Orange 7 by H2O2 under Different Illumination Conditions: Fe Doping Improves Photocatalytic Activity under Simulated Solar Light

Directory of Open Access Journals (Sweden)

Francesca S. Freyria

2017-07-01

Full Text Available A sample of mesoporous TiO2 (MT, specific surface area = 150 m2·g−1 and two samples of MT containing 2.5 wt.% Fe were prepared by either direct synthesis doping (Fe2.5-MTd or impregnation (Fe2.5-MTi. Commercial TiO2 (Degussa P25, specific surface area = 56 m2 g−1 was used both as a benchmark and as a support for impregnation with either 0.8 or 2.5 wt.% Fe (Fe0.80-IT and Fe2.5-IT. The powders were characterized by X-ray diffraction, N2 isotherms at −196 °C, Energy Dispersive X-ray (EDX Spectroscopy, X-ray Photoelectron Spectroscopy (XPS, Diffuse Reflectance (DR ultra-violet (UV-Vis and Mössbauer spectroscopies. Degradation of Acid Orange 7 (AO7 by H2O2 was the test reaction: effects of dark-conditions versus both UV and simulated solar light irradiation were considered. In dark conditions, AO7 conversion was higher with MT than with Degussa P25, whereas Fe-containing samples were active in a (slow Fenton-like reaction. Under UV light, MT was as active as Degussa P25, and Fe doping enhanced the photocatalytic activity of Fe2.5-MTd; Fe-impregnated samples were also active, likely due to the occurrence of a photo-Fenton process. Interestingly, the Fe2.5-MTd sample showed the best performance under solar light, confirming the positive effect of Fe doping by direct synthesis with respect to impregnation.

Photoconductivity in BiFeO3 thin films

Science.gov (United States)

Basu, S. R.; Martin, L. W.; Chu, Y. H.; Gajek, M.; Ramesh, R.; Rai, R. C.; Xu, X.; Musfeldt, J. L.

2008-03-01

The optical properties of epitaxial BiFeO3 thin films have been characterized in the visible range. Variable temperature spectra show an absorption onset near 2.17eV, a direct gap (2.667±0.005eV at 300K), and charge transfer excitations at higher energy. Additionally, we report photoconductivity in BiFeO3 films under illumination from a 100mW /cm2 white light source. A direct correlation is observed between the magnitude of the photoconductivity and postgrowth cooling pressure. Dark conductivities increased by an order of magnitude when comparing films cooled in 760 and 0.1Torr. Large increases in photoconductivity are observed in light.

Directed Innovation of Business Models

OpenAIRE

Stelian Brad; Emilia Brad

2016-01-01

Business model innovation is an important issue to keep business competitive and increase company’s profits. Due to many market attractors, identification of appropriate paths of business model evolution is a painful and risky process. To improve decision’s effectiveness in this process, an architectural construct of analysis and conceptualization for business model innovation that combines directed evolution and blue ocean concepts is proposed in this paper under the name o...

Lattice dynamics, thermodynamics and elastic properties of C22-Zr{sub 6}FeSn{sub 2} from first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Feng, Xuan-Kai [School of Materials Science and Engineering, Shanghai University, Shanghai 200444 (China); Shi, Siqi, E-mail: sqshi@shu.edu.cn [School of Materials Science and Engineering, Shanghai University, Shanghai 200444 (China); Materials Genome Institute, Shanghai University, Shanghai 200444 (China); Shen, Jian-Yun [General Research Institute for Nonferrous Metals, Beijing 100088 (China); Shang, Shun-Li [Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802 (United States); Yao, Mei-Yi, E-mail: yaomeiyi@shu.edu.cn [School of Materials Science and Engineering, Shanghai University, Shanghai 200444 (China); Liu, Zi-Kui [Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802 (United States)

2016-10-15

Since Zr-Fe-Sn is one of the key ternary systems for cladding and structural materials in nuclear industry, it is of significant importance to understand physicochemical properties related to Zr-Fe-Sn system. In order to design the new Zr alloys with advanced performance by CALPHAD method, the thermodynamic model for the lower order systems is required. In the present work, first-principles calculations are employed to obtain phonon, thermodynamic and elastic properties of Zr{sub 6}FeSn{sub 2} with C22 structure and the end-members (C22-Zr{sub 6}FeFe{sub 2}, C22-Zr{sub 6}SnSn{sub 2} and C22-Zr{sub 6}SnFe{sub 2}) in the model of (Zr){sub 6}(Fe, Sn){sub 2}(Fe, Sn){sub 1}. It is found that the imaginary phonon modes are absent for C22-Zr{sub 6}FeSn{sub 2} and C22-Zr{sub 6}SnSn{sub 2}, indicating they are dynamically stable, while the other two end-members are unstable. Gibbs energies of C22-Zr{sub 6}FeSn{sub 2} and C22-Zr{sub 6}SnSn{sub 2} are obtained from the quasiharmonic phonon approach and can be added in the thermodynamic database: Nuclearbase. The C22-Zr{sub 6}FeSn{sub 2}’s single-crystal elasticity tensor components along with polycrystalline bulk, shear and Young’s moduli are computed with a least-squares approach based upon the stress tensor computed from first-principles method. The results indicate that distortion is more difficult in the directions normal the c-axis than along to it.

Rapid preparation of α-FeOOH and α-Fe2O3 nanostructures by microwave heating and their application in electrochemical sensors

International Nuclear Information System (INIS)

Marinho, J.Z.; Montes, R.H.O.; Moura, A.P. de; Longo, E.; Varela, J.A.; Munoz, R.A.A.; Lima, R.C.

2014-01-01

Graphical abstract: - Highlights: • Simple microwave method leads to the rapid formation of the goethite and hematite. • Homogenous nucleation and growth of particles are controlled by synthesis time. • Modified electrode with α-FeOOH nanoplates improved the electrochemical response. • The sample is directly heated by microwaves and its crystallization is accelerated. • Fe 3+ nanostructures are promising for development of electrochemical sensors. - Abstract: α-FeOOH (goethite) and α-Fe 2 O 3 (hematite) nanostructures have been successfully synthesized using the microwave-assisted hydrothermal (MAH) method and by the rapid burning in a microwave oven of the as-prepared goethite, respectively. The orthorhombic α-FeOOH to rhombohedralα-Fe 2 O 3 structural transformation was observed by X-ray diffraction (XRD) and Raman spectroscopy results. Plates-like α-FeOOH prepared in 2 min and rounded and quasi-octahedral shaped α-Fe 2 O 3 particles obtained in 10 min were observed using field emission gun scanning electron microscopy (FE-SEM) and transmission electron microscopy (TEM). The use of microwave heating allowed iron oxides to be prepared with shorter reaction times when compared to other synthesis methods. α-FeOOH nanoplates were incorporated into graphite-composite electrodes, which presented electrocatalytic properties towards the electrochemical oxidation of ascorbic acid in comparison with unmodified electrodes. This result demonstrates that such α-FeOOH nanostructures are very promising chemical modifiers for the development of improved electrochemical sensors

Laser direct-write and crystallization of FeSi II micro-dot array for NIR light-emitting device application

Science.gov (United States)

Narazaki, Aiko; Kurosaki, Ryozo; Sato, Tadatake; Kawaguchi, Yoshizo; Niino, Hiroyuki

2007-02-01

We printed FeSi II micro-dot array on various kinds of substrates utilizing laser-induced forward transfer (LIFT). An amorphous FeSi II was deposited by sputtering on a transparent plate as a source film. A single KrF excimer laser pulse through a mask-projection system was imaged with a small micrometer-sized grid pattern onto a film/plate interface, resulting in the deposition of FeSi II micro-dot array on a facing substrate with a high number density of 10 4 mm -2. FeSi II in the β crystalline phase is a promising eco-friendly semiconductor because of NIR electroluminescence used for optical networking as well as abundant components reserve on the earth and non-toxicity. However, the β-FeSi II film fabrication generally required high-temperature multi-processes which hamper its integration and performance reproducibility. Using the LIFT of micro-dot array, we succeeded in room-temperature preparation of β-FeSi II. Micro-Raman spectroscopy confirmed the β crystalline phase in the micro-dots deposited on an unheated silica glass substrate. Thus, the LIFT is useful for integrating functional micro-dot array accompanied by the crystallization at lower temperatures.

Interlayer exchange coupling, crystalline and magnetic structure in Fe/CsCl-FeSi multilayers grown by molecular beam epitaxy

Energy Technology Data Exchange (ETDEWEB)

Dekoster, J.; Degroote, S.; Meersschaut, J.; Moons, R.; Vantomme, A. [K.U. Leuven, Instituut voor Kern- en Stralingsfysica (Belgium); Bottyan, L.; Deak, L.; Szilagyi, E.; Nagy, D.L. [KFKI Research Institute for Particle and Nuclear Physics (Hungary); Baron, A.Q.R. [European Synchrotron Radiation Facility (France); Langouche, G. [K.U. Leuven, Instituut voor Kern- en Stralingsfysica (Belgium)

1999-09-15

Crystalline and magnetic structure as well as the interlayer exchange coupling in MBE grown Fe/FeSi multilayers are investigated. From conversion electron Moessbauer spectroscopy and ion beam channeling measurements the spacer FeSi material is found to be stabilized in a crystalline metastable metallic FeSi phase with the CsCl structure. Strong non-oscillatory interlayer exchange coupling is identified with magnetometry and synchrotron Moessbauer reflectometry. From the fits of the time spectrum and the resonant {phi}-{phi} scans a model for the sublayer magnetization of the multilayer is deduced.

Role of temperature-dependent O-p-Fe-d hybridization parameter in the metal-insulator transition of Fe3O4: a theoretical study