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With large-scale non-equilibrium molecular dynamics simulations and in situ x-ray diffraction analysis, we conducted a systematic investigation into the effects of pre-existing shear strain (γ x y ) on the shock response of single crystal iron. Our findings reveal significant effects of γ x y on the deformation of the crystal structure during shock loading, leading to noticeable alterations in the propagation of shock waves. Specifically, during the elastic stage, the presence of γ x y results in a reduction of shock strength, consequently diminishing the magnitude of elastic lattice strain (ε e ). In the plastic stage, γ x y stimulates the α – ε phase transformation, and structure deformation undergoes a transition from the sequential activity of dislocation-to-transformation to the synchronous activity of dislocation and transformation. This transition inhibits the propagation of plastic waves and consequently broadens the elastic regime. Additionally, the introduction of γ x y activates different slip systems, as it alters the corresponding resolved shear stress. Concurrently, the presence of γ x y triggers the activation of different high-pressure phase variants. Our investigation sheds light on the fundamental physics of iron under shock compression and the influence of pre-existing shear strain on its behavior. [ABSTRACT FROM AUTHOR]

In this work, we present a comprehensive re-evaluation of the iron–gallium (FeGa) recombination parameters in silicon using injection-dependent lifetime spectroscopy (IDLS). Ga-doped silicon wafers (of varying resistivities) with precise concentrations of intentional iron contamination in the silicon wafer bulk, through ion implantation and distribution, were used. The presence of interstitial Fei and FeGa, and their lifetime-limiting effects in these silicon wafers, were confirmed through measuring the effective minority carrier lifetime changes during the conditions that are known to cause FeGa dissociation and association. The presence of Fe was also confirmed by deep-level transient spectroscopy. To ensure accurate IDLS analysis of the FeGa defect in silicon, a lifetime linearization scheme was employed to effectively filter out interference by other defects. Error analysis was employed to find the combination of defect parameters that best fit the experimental data and to ascertain the range of uncertainty associated with the IDLS best-fit results. The optimal fitting of the experimental IDLS by Shockley–Read–Hall statistics produced an electron capture cross section σ n = 2.3 × 10 − 14 c m 2 , hole capture cross section σ p = 1.1 × 10 − 14 c m 2 , and a trap energy level E t = E V + 0.2 − 0.01 + 0.02 eV for the FeGa defect in silicon. The extracted defect parameters are also verified by experimentally measuring the crossover point of Fei and FeGa lifetime curves. [ABSTRACT FROM AUTHOR]

Atomic-scale spectroscopic imaging of sputtered magnetic tunnel junction structures with a thick oxygen-rich MgO barrier reveals the diffusion of iron and cobalt into the MgO barrier from CoFeB electrodes. First principles calculations are performed to (1) confirm that Fe diffusion through Mg vacancies is energetically favorable, (2) quantify the reduction of interfacial perpendicular magnetic anisotropy due to Fe diffusion into MgO, and (3) predict that the presence of Fe impurities in MgO causes an increased leakage and a tunneling magnetoresistance decrease. Through the chemical shift of the Fe L3 edge and the peak ratio Fe L3/Fe L2 measured by electron energy loss spectroscopy, we suggest that, within MgO, iron with mixed oxidation state Fe2+ and Fe3+ or higher is found in the as-grown structure, which is reduced by annealing to Fe2+. These results indicate that the stoichiometry of as-deposited MgO barrier layers plays an important role in controlling the microstructure and optimizing the performance of magnetic tunnel junctions. [ABSTRACT FROM AUTHOR]

Rare-earth iron garnets (REIGs) are the benchmark systems for magnonics, including the longitudinal spin Seebeck effect (LSSE). While most research has focused on single-crystalline REIGs on complimentary garnet substrates, moving to more, cost-effective complementary metal-oxide semiconductor (CMOS)-compatible substrates is important to integrate REIG thin films with existing technology. In this regard, we grow a 130 nm-thick polycrystalline gadolinium iron garnet (GdIG) film on the Si/SiO2 substrate and investigate the temperature-dependent LSSE. Interestingly, the polycrystalline GdIG film exhibits perpendicular magnetic anisotropy (PMA) at room temperature which is induced by tensile in-plane (IP)-strain originating from the thermal-expansion mismatch between the GdIG film and the substrate during rapid thermal annealing. Further, a spin-reorientation transition from the out-of-plane IP direction below TS = 180 K is observed. Additionally, the film reveals a magnetic compensation temperature, T Comp , of ≈240 K. The LSSE voltage not only demonstrates a sign-inversion around T Comp , but also shows noticeable changes around T S. As compared to a single-crystalline GdIG film, the lower LSSE voltage for the polycrystalline GdIG is attributed to the higher effective magnetic anisotropy and enhanced magnon scattering at the grain boundaries. Our study not only paves the way for the cost-effective growth of CMOS-compatible REIG-based systems with PMA for magnonic memory and information processing applications, but also highlights the fact that the spincaloritronic and spin-insulatronic properties of the polycrystalline REIGs follow those of their single-crystalline counterparts with reduced spin-to-charge conversion efficiency through LSSE which can be tuned further by controlling the average gran size and interface engineering. [ABSTRACT FROM AUTHOR]

When diamond anvil cell (DAC) sample chambers are outfitted with both thermal insulation and electrodes, two cutting-edge experimental methods are enabled: Joule heating with spectroradiometric temperature measurement and electrical resistance measurements of samples heated to thousands of kelvin. The accuracy of temperature and resistance measurements, however, often suffers from poor control of the shape and location of the sample, electrodes, and thermal insulation. Here, we present a recipe for the reproducible and precise fabrication of DAC sample, electrodes, and thermal insulation using a three-layer microassembly. The microassembly contains two potassium chloride thermal insulation layers, four electrical leads, a sample, and a buttressing layer made of polycrystalline alumina. The sample, innermost electrodes, and buttress layer are fabricated by focused-ion-beam milling. Three iron samples are presented as proof of concept. Each is successfully compressed and pulsed Joule heated while maintaining a four-point probe configuration. The highest pressure-temperature condition achieved is ∼ 150 GPa and 4000 K. [ABSTRACT FROM AUTHOR]

Giant magnetostrictive material (GMM) is well known for its hysteresis behaviors related to multiple influencing factors, such as bias magnetic field and excitation level. This feature greatly challenges the loss prediction of giant magnetostrictive transducers. The existing loss prediction models need further improvement to cover the sensitive magnetic properties of GMM. In this paper, the variations of the iron losses with the operation conditions are interpreted by the variations of the Jiles–Atherton model parameters, and a concise parameter identification procedure with great generalizability is proposed. The iron losses of Terfenol-D under variable excitation levels and the DC biases are further investigated. With the proposed procedure, the introduced eight additional modification parameters for the original Jiles–Atherton model are easy to obtain, and merely a few hysteresis loops of Terfenol-D are involved. An experimental setup is established for further demonstration. Comparisons between the measured and calculated results indicate the effectiveness of the proposed approach. Throughout the bias-excitation space within the frequency range under investigation, the iron losses can be precisely estimated with an acceptable error of less than 5%. [ABSTRACT FROM AUTHOR]

Several glassy oxide semiconductors exhibit large electron mobilities; however, these oxides may not be considered environmentally friendly because of their toxicity. Herein, we report on the electrical conduction of iron oxide-containing bismuth sesquioxide borate glasses that are not toxic and show ohmic transport in the temperature range of 100–400 °C. The dominant carrier is the electron, which is revealed by the signs of Hall and Seebeck coefficients, without sign anomalies. The Hall mobility is ∼0.1 cm2/(V s), and the carrier density is ∼6 × 1015 cm−3 at 400 °C. The Seebeck coefficient is approximately −500 μV/K at 388 °C. The carriers might be generated by charge transfer between Fe2+ and Fe3+ substituted in the glass, and they exhibit thermally activated hopping-type electronic conduction. The oxide glass can be used as a glass thermistor for a temperature range of 100–400 °C. [ABSTRACT FROM AUTHOR]

This paper is concerned with a theoretical analysis of the behavior of optically excited spin currents in bilayer and multilayer systems of ferromagnetic and normal metals. As the propagation, control, and manipulation of the spin currents created in ferromagnets by femtosecond optical pulses is of particular interest, we examine the influence of different thicknesses of the constituent layers for the case of electrons excited several electronvolts above the Fermi level. Using a Monte-Carlo simulation framework for such highly excited electrons, we first examine the spatiotemporal characteristics of the spin current density driven in a Fe layer, where the absorption profile of the light pulse plays an important role. Further, we examine how the combination of light absorption profile, spin-dependent transmission probabilities, and iron layer thickness affects spin current density in a Fe/Au bilayer system. For high-energy electrons studied here, the interface and secondary electron generation have a small influence on spin transport in the bilayer system. However, we find that spin injection from one layer to another is most effective within a certain range of iron layer thicknesses. [ABSTRACT FROM AUTHOR]

The conventional theory of superconductivity holds that Cooper pairs form due to electron–phonon coupling; however, this description may not be adequate to describe certain unconventional superconductors such as cuprates and iron chalcogenides. In these unconventional superconductors, it has been proposed that spin fluctuations may be responsible for the formation of Cooper pairs. In this study, we explore spin interactions in the transition metal, dichalcogenide niobium disulfide, induced through proximity effects by fabricating antiferromagnet/NbS2 heterostructures. We tested three different 2D antiferromagnetic materials, each with different spin textures: anganese phosphorus trisulfide, manganese phosphorus triselenide, and chromium trichloride. Our results showed a substantial reduction in the critical temperature in the case of NbS2/MnPSe3. We hypothesize that this could be due to spin fluctuations in MnPSe3 inducing proximity effects in NbS2. [ABSTRACT FROM AUTHOR]

Nanostructure control is of fundamental and technological importance because various properties such as vortex pinning in superconductors are determined by the nanostructure. While the nanostructure in superconducting oxides is well controlled, the nanostructure control of iron-based superconductors is required. The nanostructure has not yet been well controlled even in Fe(Te,Se) with the simplest structure among Fe-based superconductors because the anion may be non-stoichiometric and anionic substitution is possible. In this study, we observed the compositional inhomogeneity originating from phase separation in Fe(Te,Se) films, which were prepared by pulsed laser deposition. The films deposited at lower temperature do not show nanoscale compositional inhomogeneity. On the other hand, the high-temperature deposited films contain an inhomogeneous anion distribution with the size of ∼8 nm due to phase separation. The spacing of the compositional inhomogeneity is ∼16 nm. This structure obtained by phase separation is expected to be an effective pinning center in high magnetic fields after further optimization. Thus, the method of nanostructure control other than nanocomposite formation in oxides is demonstrated for Fe(Te,Se). [ABSTRACT FROM AUTHOR]

We investigate how the magnetic state influences the interaction of Cr substitutional impurities with ½⟨111⟩ screw dislocations in bcc Fe via density functional theory (DFT). We compare the paramagnetic state, modeled with a non-collinear disordered local moment (DLM) model, with the ferromagnetic state. In a previous work [Casillas-Trujillo et al., Phys. Rev. B 102, 094420 (2020)], we have shown that the magnetic moment and atomic volume landscape around screw dislocations in the paramagnetic state of iron are substantially different from that in the ferromagnetic state. Such a difference can have an impact in the formation energies of substitutional impurities, in particular, magnetic solutes. We investigate the formation energies of Cr solutes as a function of position with respect to the screw dislocation core, the interaction of Cr atoms along the dislocation line, and the segregation profile of Cr with respect to the dislocation in paramagnetic and ferromagnetic bcc iron. Our results suggest that with increasing temperature and connected entropic effects, Cr atoms gradually increase their occupation of dislocation sites, close to twice the amount of Cr in the DLM case than in the ferromagnetic case, with possible relevance to understand mechanical properties at elevated temperatures in low-Cr ferritic steels in use as structural materials in nuclear energy applications. [ABSTRACT FROM AUTHOR]

Ion beam fabrication of metastable polymorphs of Ga2O3, assisted by the controllable accumulation of the disorder in the lattice, is an interesting alternative to conventional deposition techniques. However, the adjustability of the electrical properties in such films is unexplored. In this work, we investigated two strategies for tuning the electron concentration in the ion beam created metastable κ-polymorph: adding silicon donors by ion implantation and adding hydrogen via plasma treatments. Importantly, all heat treatments were limited to ≤600 °C, set by the thermal stability of the ion beam fabricated polymorph. Under these conditions, silicon doping did not change the high resistive state caused by the iron acceptors in the initial wafer and residual defects accumulated upon the implants. Conversely, treating samples in a hydrogen plasma converted the ion beam fabricated κ-polymorph to n-type, with a net donor density in the low 1012 cm−3 range and dominating deep traps near 0.6 eV below the conduction band. The mechanism explaining this n-type conductivity change may be due to hydrogen forming shallow donor complexes with gallium vacancies and/or possibly passivating a fraction of the iron acceptors responsible for the high resistivity in the initial wafers. [ABSTRACT FROM AUTHOR]

We report the structural, magnetic, and interfacial spin transport properties of epitaxial terbium iron garnet (TbIG) ultrathin films deposited by magnetron sputtering. High crystallinity was achieved by growing the films on gadolinium gallium garnet substrates either at high temperatures, or at room temperature followed by thermal annealing, above 750 °C in both cases. The films display large perpendicular magnetic anisotropy (PMA) induced by compressive strain, and tunable structural and magnetic properties through growth conditions or the substrate lattice parameter choice. The ferrimagnetic compensation temperature (T M) of selected TbIG films was measured through the temperature-dependent anomalous Hall effect in Pt/TbIG heterostructures. In the studied films, T M was found to be between 190 and 225 K, i.e., approximately 25-60 K lower than the bulk value, which is attributed to the combined action of Tb deficiency and oxygen vacancies in the garnet lattice evidenced by x-ray photoelectron spectroscopy measurements. Sputtered TbIG ultrathin films with large PMA and highly tunable properties reported here can provide a suitable material platform for a wide range of spintronic experiments and device applications. [ABSTRACT FROM AUTHOR]

Doping or partially substituting WC with metals, e.g., Mo and Cr, can lower its density while keeping the strength of the modified carbides similar to that of WC, making them attractive as the reinforcement for hardfacing overlays and tool steels, since they can be distributed homogeneously in the metal matrix. However, it is unclear if the doped WC has desirable interfacial bonding with the matrix, e.g., iron. In this study, we investigated the interfacial bonding of Mo- and Cr-doped WC, compared to that of mono-WC, with austenite and ferrite irons via first-principles calculations. (11 2 ¯ 0) C a r b i d e / / (110) F e , (10 1 ¯ 0) C a r b i d e / / (100) F e , and (0001) C a r b i d e / / (100) F e interfaces for both ferrite and austenite with the lowest interfacial mismatch were investigated. Characteristics of the formed interfacial bonds were studied based on the electron localization function, electronic density of states, bond order, and net charge. It was demonstrated that the Mo and Cr-doped WC carbides, (W4−x, M)C4, show comparable or higher adhesive work with iron, compared to that of mono-WC with iron. The metal-substituted or doped W4C4 carbides are promising replacements of heavier WC for tool steels and ferrous hardfacing overlays. [ABSTRACT FROM AUTHOR]

We present the analytic form of the principal Hugoniot at all pressures. It is constructed by interpolating smoothly between three pressure (P) regimes. Specifically, (i) the low- P regime in which the Hugoniot is described by U s = C + B U p + A U p 2 , where U p and U s are particle and shock velocities, respectively, the values of C and B come from the experiment, and a small non-linearity (A ∼ 10 − 2 s/km) is added to the otherwise common linear form U s = C + B U p to match the next regime; (ii) the intermediate- P regime where the Hugoniot is described by the quantum-statistical model of Kalitkin and Kuzmina, U s = c + b U p + a U p 2 , with the values of c , b , and a determined virtually for all Z s (Z being the atomic number); and (iii) the high- P regime in which the Hugoniot is described by the Debye–Hückel model developed by Johnson. We determine the analytic form of the Hugoniot in the high- P regime and match it with those in the other two regimes. We show that no additional free parameter is required for the construction of the Hugoniot at all P except the six mentioned above: C , B , c , b , a , and Z. Comparison of the new model to experimental and/or theoretical data on aluminum, iron, silicon, and lithium fluoride, the four materials for which such data exist to very high P , demonstrates excellent agreement. Our approach applies to both elemental substances and complex materials (compounds and alloys) and can be used to predict the analytic forms of the yet unknown Hugoniots as well as to validate experimental results and theoretical calculations. The new model can be adopted for the description of the principal Hugoniots of porous substances and can be generalized for radiation-dominated (strong) shocks. [ABSTRACT FROM AUTHOR]

A magnetocaloric effect (MCE) with sizable isothermal entropy change (ΔS) maintained over a broad range of temperatures above the blocking temperature is reported for a rare earth-free superparamagnetic nanoparticle system comprising of Fe–TiN heterostructure. Superparamagnetic iron (Fe) particles were embedded in a titanium nitride (TiN) thin film matrix in a TiN/Fe/TiN multilayered pattern using a pulsed laser deposition method. High angle annular dark-field images in conjunction with dispersive energy analysis, recorded using scanning transmission electron microscopy, show a clear presence of alternating layers of Fe and TiN with a distinct atomic number contrast between Fe particles and TiN. Quantitative information about the isothermal entropy change (ΔS) and the magnetocaloric effect in the multilayer Fe–TiN system has been obtained by applying Maxwell relation to the magnetization vs temperature data at various fields. With the absence of a dynamic magnetic hysteresis above the blocking temperature, the negative ΔS as high as 4.18 × 103 J/Km3 (normal or forward MCE) is obtained at 3 T at 300 K. [ABSTRACT FROM AUTHOR]

Using high-frequency electron paramagnetic resonance (EPR), we have observed non-Kramers ions with giant fine structure splitting of the order of 100 GHz in n-type β-Ga2O3 crystals. These EPR spectra were assigned to Fe2+ ions 5D (3d6) with S = 2. This interpretation was supported by experiments on Fermi level displacement induced by high-energy electron irradiation and photoexcitation of irradiated samples with 405-nm laser light. The values and signs of the basic parameters of the spin Hamiltonian for ions, namely Cr3+ (S = 3/2) and Fe3+ (S = 5/2), were identified, and the order of their spin levels was established. [ABSTRACT FROM AUTHOR]

This paper is devoted to an experimental and 3D atomistic study of the influence of loading rate on fracture toughness in dilute Fe–Si alloys and in bcc iron. We analyze new and previous experimental results from fracture tests performed at room temperature on bcc iron–silicon single crystals with edge cracks (1 ¯ 10) [110] (crack plane/crack front). The specimens of single edge notch-type were loaded in tension mode I under different loading rates. The ductile–brittle behavior at the crack front was monitored online via optical microscopy together with external force and prolongation of the specimens. About 30% decrease in fracture toughness was monitored in the new experiment under the highest loading rate. The nanoscopic processes produced by the crack itself were studied at room temperature via 3D molecular dynamics (MD) simulations in bcc iron under equivalent boundary conditions as in experiments to reveal (explain) the sensitivity of the crack to loading rate. For this purpose, this MD study utilizes the self-similar character of linear fracture mechanics. The results show that the emission of blunting dislocations from the crack is the most difficult under the highest loading rate, which leads to the reduced fracture toughness of the atomistic sample. This is in a qualitative agreement with the experimental (macro) results. Moreover, MD indicates that there may be some synergetic (resonant) effect between the loading rate and thermal activation that promotes dislocation emission. [ABSTRACT FROM AUTHOR]

The speed-up of radiation science development with the advent of ion-irradiation experiments has, until recently, been omitted in the post-irradiation examination technique. This paper reports the results of transient grating spectroscopy—a rapid, non-destructive, in situ photothermal surface technique—of ion-irradiated single-crystals of iron, chromium, vanadium, and tungsten at room temperature. Thermal diffusivity was used to track damage development throughout irradiation, with 5 MeV self-ion irradiated iron, chromium, and vanadium showing little to no change up to damages of the order of 1 dpa. 5 MeV Si3+-ion irradiated tungsten exhibits a reduction of thermal diffusivity from 0.78(7) to 0.29(2) cm 2 s − 1 with logarithmically increasing dose over a similar damage range. A comparison to literature of transient grating spectroscopy thermal diffusivity values past and present shows good agreement; radiation-induced change can be clearly distinguished from differences between mono- and poly-crystalline tungsten. [ABSTRACT FROM AUTHOR]

This study examines the high-pressure structural properties of nanocrystalline Fe confined by single-walled carbon nanohorns (SWCNHs) and SWCNHs (filled with Fe nanoparticles) named Fe-filled SWCNHs up to a pressure of 21.8 GPa. In detail, the Fe-filled SWCNHs did not undergo a special structural transformation at up to 21.8 GPa, except the partial irreversible amorphization of graphene sheets forming the core part above ∼18 GPa. Cubic Fe (bcc Fe) and Fe3O4 coexisted simultaneously in the Fe-filled SWCNHs. The Fe encapsulated by the SWCNH underwent a reversible transformation from bcc Fe to a hexagonal Fe (hcp Fe) at 11.7 GPa and reversed to bcc Fe at 6.2 GPa with a width of the domain of coexistence of bcc hcp of the order of 5 GPa. Due to the effect of the special tubular confinement of the SWCNHs, the high-pressure behavior of Fe confined by them exhibited a sharp contrast to that of Fe confined by carbon nanotubes. In comparison to the bulk bcc Fe, hcp Fe, and Fe3O4, these nanocrystallines confined by SWCNHs had higher compressibility than their bulk phases. Fe3O4 did not exhibit any phase transformation until 21.8 GPa, where this was similar to the results of bulk Fe3O4. [ABSTRACT FROM AUTHOR]

A characteristic region with vacancy concentration ranging from 0% to 2% was introduced into the single-crystal iron to investigate the effects of vacancies on plasticity and phase transformation of single-crystal iron under shock loading. The simulations were implemented by applying non-equilibrium molecular dynamics simulations with an excellent modified analytic embedded-atom method (MAEAM) potential. A fixed piston velocity of vp = 0.5 km/s was applied in our simulations, under which no plasticity or phase transformation occurred in the perfect single-crystal iron based on the description of the used MAEAM potential. The plasticity and phase transformation in iron were observably influenced by the vacancies as shown in this work. Significant anisotropy of shock response was distinctly exhibited. The nucleation and growth of dislocation loops emitting from the vacancy region were clearly observed in the sample that was shocked along the [110] direction, and the activated slip systems were determined as (11 2 ¯) [111] and (112) [ 11 1 ¯ ]. The vacancies and the vacancies-induced dislocation loops provided preferential nucleation positions for the subsequent phase transformation, which resulted in the phenomenon that the phase transformation product (HCP phase) always preferentially appeared in the vacancy region. The influences of different vacancy concentrations on plasticity and phase transformation were also discussed. [ABSTRACT FROM AUTHOR]

Experiments using broadband Laue x-ray diffraction (XRD) were used to examine the lattice structure of dynamically compressed [100]-oriented single crystal iron samples at the Dynamic Compression Sector at the Advanced Photon Source. These experiments used 1 μ m thick iron single crystal samples sandwiched between a polyimide ablator and a polycarbonate window. A 100 J, 10 ns duration laser pulse incident on the polyimide ablator was used to shock compress the iron samples to initial stresses greater than 25 GPa, exceeding the ∼ 13 GPa alpha (body-centered-cubic or bcc structure) to epsilon (hexagonal-close-packed or hcp structure) phase transition stress. XRD measurements were performed at various times relative to the shock wave entering the iron sample: early times, <∼ 150 ps while the initial shock waves propagated through the iron; intermediate times, after the iron equilibrated with the ablator and window reaching a plateau stress state (12 or 17 GPa) lasting several nanoseconds; and late times, during uniaxial strain release. The early time measurements show that in < ∼ 150 ps, the high-pressure hcp phase is relaxed with a c / a ratio of 1.61, contrary to previous laser shock experiments where a c / a ratio of 1.7 was inferred. In the plateau stress state and partially released states, XRD measurements showed that the hcp structure retained a c / a ratio of 1.61 with no observable changes in the microstructure. Upon stress release at ∼ 1 GPa/ns release rate, the reverse phase transition (hcp to bcc) to the original single crystal orientation (implying a transformation memory effect) was observed to reach completion somewhere between 13 and 11 GPa, indicating little stress hysteresis under rapid uniaxial strain release. A similar memory effect for the reverse hcp to bcc transformation has been previously observed under hydrostatic compression. However, the bcc/hcp orientation relationships differ somewhat between dynamic and static compression experiments, implying that the transformation pathway under uniaxial dynamic strain differs from the Burgers mechanism. [ABSTRACT FROM AUTHOR]

One goal that many scientists pursue is the unification of several interesting chemical or physical properties in one system, as only multifunctional materials will meet the challenges of today's technologies. With this background, three novel iron(II) coordination compounds with a Schiff base-like N2O2 coordinating ligand L bearing a sulfur-rich backbone are investigated in this work. Two of the complexes, the mononuclear [FeL(py)2] (py = pyridine) and the coordination polymer {[FeL(bpee)]}n [bpee = trans-1,2-bis(4-pyridyl)ethene], show spin crossover behavior followed using magnetic susceptibility measurements and Mössbauer spectroscopy. To get a closer insight into different states of the complex spin crossover behavior of {[FeL(bpee)]}n, XPS measurements were conducted at different temperatures. Furthermore, impedance spectroscopic measurements at variable temperatures were performed to get insight into the electrical conductivity of this system. All iron(II) complexes were electrochemically characterized using cyclovoltammetric measurements, supplemented by DFT computation. Apparently, the extension by a sulfur backbone leads to a stabilization of the HOMO. Due to this, the complexes are more difficult to oxidize than comparable systems. With {[FeL(azpy)]}n, another coordination polymer, this time axially decorated by the redox-active ligand azpy (azpy = 4,4′-azopyridine), is investigated, which is, however, a pure high spin complex. [ABSTRACT FROM AUTHOR]

An outstanding challenge in developing a complete equation of state for materials at elevated pressure and temperature is a robust method of determining the bulk temperature state under dynamic conditions. In metals, the determination of bulk temperature states by optical pyrometry is complicated by the small optical depth and thermal conduction effects. These effects lead to observed temperatures differing by 20% or more from the bulk temperature state. In this work, we show the presence of thermal conduction effects in temperature measurements of tin and iron coatings during dynamic compression experiments. We demonstrate that tin, in contrast to iron, coatings can fail to converge to a bulk temperature source over the time scale of the experiment, requiring the experimenter to modify assumptions, design, or analysis. This work bounds thermal transport at shocked conditions. [ABSTRACT FROM AUTHOR]

Two types of thermal-diffusion-based technological routes have been realized to obtain ZnSe:Fe plates demanded for laser application in the mid-IR spectral range. For the technological routes used, the iron doping process is shown to lead to the formation of auxiliary luminescence bands including (1) luminescence of residual tetrahedral donors and acceptors; (2) unknown bound exciton line located at 459 nm; (3) broad bands with maxima at 490, 520, 670, and 820 nm; and (4) IR band at 960 nm previously assigned to centers related to transition metals. Using the measurements of photoluminescence under conditions of two-photon excitation and measurements of low-temperature microphotoluminescence, the intensity profiles of the bands have been shown to be uncorrelated with the concentration profile of the optically active ( Fe 2 + ) iron. This trend does not depend on the technological routes used. Thus, heavily Fe doped areas, as well as adjacent regions in ZnSe:Fe plates produced by thermal-diffusion-based techniques, contain auxiliary centers governing luminescence in visible and near IR spectral ranges. These centers are not directly related to the optically active ( Fe 2 + ) iron. [ABSTRACT FROM AUTHOR]

Interpreting nonlinear ultrasonic signals detected in a nondestructive evaluation of radiation damage requires the knowledge of the correlation between defects and nonlinearity. In this work, molecular dynamics simulations are performed to study the effect of distributed vacancies, voids, Cu atoms, and Cu precipitates on the nonlinear ultrasonic response in body-centered cubic (bcc) Fe. The nonlinearity parameter calculated from the second harmonic amplitude in the perfect lattice is 2.73. Vacancies are found to increase the nonlinearity. However, clusters of vacancies in the form of spherical voids show an opposite effect. This finding can be used to conveniently distinguish vacancies from voids in the material. Unlike vacancies, individual Cu atoms decrease the nonlinearity. Clustering of Cu atoms into Cu precipitates further decreases the nonlinearity. Interestingly, precipitates with a diameter of 2 nm and larger exhibit a similar effect despite their different structure and coherency with the Fe matrix. [ABSTRACT FROM AUTHOR]

Controlling the contamination of silicon materials by iron, especially dissolved interstitial iron (Fei), is a longstanding problem with recent developments and several open issues. Among these, we have the question whether hydrogen can assist iron diffusion or if significant amounts of substitutional iron (Fes) can be created. Using density functional calculations, we explore the structure, formation energies, binding energies, migration, and electronic levels of several FeH complexes in Si. We find that a weakly bound FeiH pair has a migration barrier close to that of isolated Fei and a donor level at Ev + 0.5 eV. Conversely, FeiH2(0/+) is estimated at Ev + 0.33 eV. These findings suggest that the hole trap at Ev + 0.32 eV obtained by capacitance measurements should be assigned to FeiH2. FesH-related complexes show only deep acceptor activity and are expected to have little effect on minority carrier life-time in p-type Si. The opposite conclusion can be drawn for n-type Si. We find that while in H-free material Fei defects have lower formation energy than Fes, in hydrogenated samples Fes-related defects become considerably more stable. This would explain the observation of an electron paramagnetic resonance signal attributed to a FesH-related complex in hydrogenated Si, which was quenched from above 1000 °C to iced-water temperature. [ABSTRACT FROM AUTHOR]

The diffusion of Tb or Dy heavy rare earth elements (HREEs) coated on sintered Nd-Fe-B magnets by a direct current (DC) magnetron sputtering and its influences on microstructure, magnetic properties and electrochemical properties of the magnets were investigated. The results reveal that the HREE diffuses into the magnet and substitutes some of the Nd to form a (Nd1-x,HREEx)2Fe14B shell. The HREE concentration along the direction perpendicular to the sputtered coating surface shows a dual-trend distribution, which was considered to be induced by a fast diffusion in the grain boundary phase and a slow diffusion in the grain phase. The diffusion of DC magnetron sputtered metallic Tb or Dy shows higher efficiency of HREE consumption and greater gain of the coercivity compared with diffusion sources prepared by some other coating methods or consisted of HREE compounds. The coercivity increases from 14.6 kOe for a 5 mm thick original specimen to 24.0 kOe and 19.5 kOe for the Tb and Dy diffused specimens when the coating thickness on a double surface of the specimen is about 12.0 μm. The HREE-diffused magnets also show better corrosion resistance. [ABSTRACT FROM AUTHOR]

Changes in bulk crystallization behavior following devitrification at high pressure are investigated for a Fe78B13Si9 composition metallic glass using in-situ energy dispersive x-ray powder diffraction. Crystallization with time was evaluated for a series of measurements to a maximum pressure of 5.63 ± 0.15 GPa for the Fe78B13Si9 glass. Pressure was found to strongly affect onset bulk crystallization temperature Tx. Crystallization at each pressure was found to progress in two stages. In the first stage, α-Fe precipitates and in the second Fe2B forms while α-Fe continues to crystallize. Complementary high pressure room temperature studies were conducted. [ABSTRACT FROM AUTHOR]

A lateral-type spin-photodiode having a refracting facet on a side edge of the device is proposed and demonstrated at room temperature. The light shed horizontally on the side of the device is refracted and introduced directly into a thin InGaAs active layer under the spin-detecting Fe contact in which spin-polarized carriers are generated and injected into the Fe contact through a crystalline AlOx tunnel barrier. Experiments have been carried out with a circular polarization spectrometry set up, through which the helicity-dependent photocurrent component, ΔI, is obtained with the conversion efficiency F ≈ 0.4%, where F is the ratio between ΔI and total photocurrent Iph. This value is the highest reported so far for pure lateral-type spin-photodiodes. It is discussed through the analysis with a model consisting of drift-diffusion and quantum tunneling equations that a factor that limits the F value is unoccupied spin-polarized density-of-states of Fe in energy region into which the spin-polarized electrons in a semiconductor are injected. [ABSTRACT FROM AUTHOR]

In this work, we report on a single-pot synthesis route based on a polymeric precursor method used for successfully producing undoped and iron-doped CeO2 nanoparticles with iron contents up to 10.0mol. %. The formation of high-crystalline nanoparticles with a cubic fluorite structure is determined for all the studied samples. Meanwhile, the magnetic measurements of the undoped ceria nanoparticles revealed the occurrence of ferromagnetism of bound magnetic polarons of a fraction of Ce3+ at room temperature, and only a paramagnetic behavior of Fe3+ ions was determined for Fe-doped ceria nanoparticles. A monotonous reduction of the effective magnetic moment of the Fe3+ ions was determined. It suggests a change from a high-spin to low-spin state of Fe ions as the Fe content is increased. The 3+ valence state of the iron ions has been confirmed by the Fe K-edge X-ray absorption near-edge structure (XANES) and Mössbauer spectroscopy measurements. X-ray photoelectron spectroscopy data analysis evidenced a coexistence of Ce3+ and Ce4+ ions and a decreasing tendency of the relative fraction of Ce3+ ions in the surface region of the particles as the iron content is increased. Although the coexistence of Ce3+ and Ce4+ is confirmed by results obtained via Ce L3-edge XANES measurements, any clear dependence of the relative relation of Ce3+ ions on the iron content is determined, suggesting a homogeneous distribution of Ce3+ and Ce4+-ions in the whole volume of the particles. Ce L3-edge extended X-ray absorption fine structure revealed that the Ce-O bond distance shows a monotonous decrease as the Fe content is increased, which is in good agreement with the shrinking of the unit cell volume with the iron content determined from XRD data analysis, reinforcing the substitutional solution of Ce and Fe ions in the CeO2 matrix. [ABSTRACT FROM AUTHOR]

Phase transitions and deformation twins are constantly reported in many BCC metals under high pressure, whose interactions are of fundamental importance to understand the strengthening mechanism of these metals under extreme conditions. However, the interactions between twins and phase transition in BCC metals remain largely unexplored. In this work, interactions between coherent twin boundaries and α ↔ ε phase transition of iron are investigated using both nonequilibrium molecular dynamics simulations and the nudged elastic band method. Mechanisms of both twin-assisted phase transition and reverse phase transition are studied, and orientation relationships between BCC and HCP phases are found to be <111>BCC||<1210>HCP and <110>BCC||<0001>HCP for both cases. The twin boundary corresponds to {1010}HCP after the phase transition. It is amazing that the reverse transition seems to be able to "memorize" and recover the initial BCC twins. The memory would be partly lost when plastic slips take place in the HCP phase before the reverse transition. In the recovered initial BCC twins, three major twin spacings are observed, which are well explained in terms of energy barriers of transition from the HCP phase to the BCC twin. Besides, the variant selection rule of the twin assisted phase transition is also discussed. The results of present work could be expected to give some clues for producing ultra-fine grain structures in materials exhibiting martensitic phase transition. [ABSTRACT FROM AUTHOR]

Semi-insulating GaN is a prerequisite for lateral high frequency and high power electronic devices to isolate the device region from parasitic conductive channels. The commonly used dopants for achieving semi-insulating GaN, Fe, and C cause distinct properties of GaN layers since the Fermilevel is located either above (Fe) or below (C) the midgap position. In this study, precursor-based doping of GaN in metalorganic vapor phase epitaxy is used at otherwise identical growth conditions to control the dopant concentrations in the layer. Using electric force microscopy, we have investigated the contact potentials of Fe- and C-doped samples with respect to a cobalt metal probe tip in dependence of on the dopant concentration. While in Fe-doped samples the sign of the contact potential is constant, a change from positive to negative contact potential values is observed at high carbon concentrations, indicating the shift of the Fermi-level below the midgap position. In vertical transport measurements, C-doped GaN layers with a dopant concentration of 4.6 × 1018 cm-3 exhibit up to 5 orders of magnitude lower dark current at room temperature and significantly lower temperature dependence than Fe-doped samples with a similar dopant concentration. Therefore, precursor-based carbon doping is the superior doping technique to achieve semiinsulating GaN. [ABSTRACT FROM AUTHOR]

The deformation process of Fe encapsulated in a carbon nanotube (CNT) is investigated by means of classical molecular dynamics. The [100], [110], and [111] Fe crystal orientations parallel to the CNT symmetry axis, as well as the temperature dependence, are studied. The system encompasses approximately 80 000 atoms. While crystal orientation and temperature determine the system's response, the results are almost independent of the strain rate that is applied. This behavior is only slightly modified by the Fe encapsulation in the CNT. The principal energy release mechanism is the generation of dislocations and twin boundaries, at low and intermediate temperatures (T≤600K). The dislocations and twin boundaries interact, but do not interlock. For large temperatures (T ~ 1000K), a different reaction to deformation sets in, and no elastic response of the Fe-CNT system is observed. [ABSTRACT FROM AUTHOR]

A new analytical technique, time-of-flight prompt gamma-ray analysis, has been developed at the Japan Proton Accelerator Research Complex. In order to apply it to accurate elemental analysis, a set of Fe and Au reference samples were measured to examine the several factors which affect the number of detected events. It was found that major contributing factors included attenuations of neutrons and gamma rays in the sample, live-time fraction and signal pile-up correction. A simulation model was built for the estimation of neutron and gamma-ray attenuations. A simple empirical formula was proposed to calculate the signal pile-up correction factor. The whole correction method has proven to be accurate and reliable. [ABSTRACT FROM AUTHOR]

In magnetic hyperthermia, the temperature control within the malignant tissues is an important step to increase the efficiency of the therapy. A temperature analysis is a good method to improve the heating process of the magnetic particles injected within tissues. This paper analyzes the thermal effects induced within malignant tissues by the magnetic systems like: magnetite and Fe-Cr-Nb-B when an external time-dependent magnetic field is applied. The heat generation by Néel and Brown relaxations was modeled using the thermal and magnetic properties of the Fe-Cr-Nb-B particles experimentally determined. A lognormal particle size distribution was considered for these magnetic systems with dimensions from 5 nm to 30 nm. After their injection at the center of the tumor, according to the solution of the transient convection-diffusion equation in a porous medium, the mass concentration of the particles within ferrofluid has a spatial and temporal distribution. The ferrofluid injection process was modeled using the Brinkman equations. The ferrofluid injection rate during the injection process influences significantly the spatial distribution of the particle concentration and temperature field within tumor. Higher values of the ferrofluid flow rate determine a strong convection of the particles to the tumor center. As a consequence, the temperature gradients within tumor are smaller. The performance in Magnetic Hyperthermia of Fe-Cr-Nb-B magnetic systems is discussed. [ABSTRACT FROM AUTHOR]

Naturally occurring zinc sulfide (ZnS) contains a substantial amount of iron (Fe) in its crystal structure. This study explores the possible effects of such Fe impurity on the physical properties of its two phases: B3 and B1, crystallizing in a cubic system with zinc blend (ZB, space group: F-43m) and rock salt (RS, space group: Fm-3m) structures. We have performed ab-initio calculations within density functional theory (DFT) to determine the equilibrium volumes of B3- and B1-ZnS phases, doped with Fe in varying concentrations (0% to 25%), and their corresponding lattice structures. Using the enthalpy cross-over, we determine the pressure-dependent B3 to B1 transition as a function of Fe concentration. Our DFT calculations suggest an inverse relation of the transition pressure with Fe content. For pure ZnS, the transition occurs at 17 GPa, which drops to ~12 GPa for 25% Fe. This study also provides a first-hand analysis of the elastic constants (C11, C12, and C44) to show the effects of Fe impurity on the mechanical properties of ZnS phases. Their values generally drop due to Fe and the differences widen with increasing pressure. Fe causes large softening of C44, especially for the B1 phase. We have also performed phonon calculations to characterize the vibrational properties and explain the pressure dependent structural instability of the B3- ZnS. Finally, our calculations of the electronic structures show a transition of semi-conductor to conductor behavior of ZnS with incorporation of Fe impurity. [ABSTRACT FROM AUTHOR]

A method of composition design for metallic glasses was proposed by using the Calculation of Phase Diagrams (CALPHAD) with the assistance of the topological instability criterion. This methodology was demonstrated in the quick and effective searching of glass-forming regions for Ti-Fe-Si and Ti-Zr-Fe-Si alloys containing no biologically toxic elements, e.g., Ni and Cu. In addition, the Ti-Fe-Si system may promote the glass formation owing to the existence of a deep eutectic at the Ti-rich corner. A self-consistent thermodynamic database was constructed based on the CALPHAD approach. The liquidus projection, isothermal sections, and the enthalpy of mixing were calculated by using the database. On the basis of these calculations coupling with the topological instability "lambda λ criterion," the potential glass-forming alloy compositions in a narrow region were suggested for experimental validation. Thereafter, the isothermal sections of the Ti-Zr-Fe-Si quaternary system were calculated at certain contents of Zr. The designed alloys were prepared by arc-melting and followed by melt-spinning to the ribbon shape. The experimental verifications matched reasonably well with the theoretical calculations. This work offers new insights for predicting glass-forming alloys based on thermodynamic arguments; it shall be of benefit for the exploration of new metallic glasses. [ABSTRACT FROM AUTHOR]

It is known that the interstitial iron concentration in silicon is reduced after annealing silicon wafers coated with plasma-enhanced chemical vapour deposited (PECVD) silicon nitride films. The underlying mechanism for the significant iron reduction has remained unclear and is investigated in this work. Secondary ion mass spectrometry (SIMS) depth profiling of iron is performed on annealed iron-contaminated single-crystalline silicon wafers passivated with PECVD silicon nitride films. SIMS measurements reveal a high concentration of iron uniformly distributed in the annealed silicon nitride films. This accumulation of iron in the silicon nitride film matches the interstitial iron loss in the silicon bulk. This finding conclusively shows that the interstitial iron is gettered by the silicon nitride films during annealing over a wide temperature range from 250 ° C to 900 ° C, via a segregation gettering effect. Further experimental evidence is presented to support this finding. Deep-level transient spectroscopy analysis shows that no new electrically active defects are formed in the silicon bulk after annealing iron-containing silicon with silicon nitride films, confirming that the interstitial iron loss is not due to a change in the chemical structure of iron related defects in the silicon bulk. In addition, once the annealed silicon nitride films are removed, subsequent high temperature processes do not result in any reappearance of iron. Finally, the experimentally measured iron decay kinetics are shown to agree with a model of iron diffusion to the surface gettering sites, indicating a diffusion-limited iron gettering process for temperatures below 700 ° C. The gettering process is found to become reaction-limited at higher temperatures. [ABSTRACT FROM AUTHOR]

The influence of oxidation on the mechanical properties of nanostructured metals is rarely explored and remains poorly understood. To address this knowledge gap, in this work, we systematically investigate the mechanical properties and changes in the metallic iron (Fe) nanowires (NWs) under various atmospheric conditions of ambient dry O2 and in a vacuum. More specifically, we focus on the effect of oxide shell layer thickness over Fe NW surfaces at room temperature. We use molecular dynamics (MD) simulations with the variable charge ReaxFF force field potential model that dynamically handles charge variation among atoms as well as breaking and forming of the chemical bonds associated with the oxidation reaction. The ReaxFF potential model allows us to study large length scale mechanical atomistic deformation processes under the tensile strain deformation process, coupled with quantum mechanically accurate descriptions of chemical reactions. To study the influence of an oxide layer, three oxide shell layer thicknesses of ~4.81 Å, ~5.33 Å, and ~6.57 Å are formed on the pure Fe NW free surfaces. It is observed that the increase in the oxide layer thickness on the Fe NW surface reduces both the yield stress and the critical strain. We further note that the tensile mechanical deformation behaviors of Fe NWs are dependent on the presence of surface oxidation, which lowers the onset of plastic deformation. Our MD simulations show that twinning is of significant importance in the mechanical behavior of the pure and oxide-coated Fe NWs; however, twin nucleation occurs at a lower strain level when Fe NWs are coated with thicker oxide layers. The increase in the oxide shell layer thickness also reduces the external stress required to initiate plastic deformation. [ABSTRACT FROM AUTHOR]

Magnetic force microscopy was used to observe the magnetic microstructure of Fe3GeTe2 at 4 K on the (001) surface. The surface magnetic structure consists of a two-phase domain branching pattern that is characteristic for highly uniaxial magnets in the plane perpendicular to the magnetic easy axis. The average surface magnetic domain width Ds = 1.3 μm determined from this pattern, in combination with intrinsic properties calculated from bulk magnetization data (the saturation magnetization Ms = 376 emu/cm3 and the uniaxial magnetocrystalline anisotropy constant Ku = 1.46 × 107 erg/cm3), was used to determine the following micromagnetic parameters for Fe3GeTe2 from phenomenological models: the domain wall energy γw = 4.7 erg/cm2, the domain wall thickness δw = 2.5 nm, the exchange stiffness constant Aex = 0.95 × 10-7 erg/cm, the exchange length lex = 2.3 nm, and the critical single domain particle diameter dc = 470 nm. [ABSTRACT FROM AUTHOR]

The 20-60 nm-thick epitaxial NixFe4-xN (x = 0, 1, 3, and 4) films were successfully fabricated on SrTiO3(001) single-crystal substrates by alternating the substrate temperature (Tsub), and their crystalline qualities and magnetic properties were investigated. It was found that the crystal orientation and the degree of order of N site were improved with the increase of Tsub for x = 1 and 3. The lattice constant and saturation magnetization decreased as the Ni content increased. This tendency was in good agreement with first-principle calculation. Curie temperature of the Ni3FeN film was estimated to be 266 K from the temperature dependence of magnetization. The Ni4N film was not ferromagnetic but paramagnetic due to its low degree of order of N site. [ABSTRACT FROM AUTHOR]

Magnetic force microscopy was used to observe the magnetic microstructure of Fe3GeTe2 at 4 K on the (001) surface. The surface magnetic structure consists of a two-phase domain branching pattern that is characteristic for highly uniaxial magnets in the plane perpendicular to the magnetic easy axis. The average surface magnetic domain width Ds = 1.3 μm determined from this pattern, in combination with intrinsic properties calculated from bulk magnetization data (the saturation magnetization Ms = 376 emu/cm3 and the uniaxial magnetocrystalline anisotropy constant Ku = 1.46 × 107 erg/cm3), was used to determine the following micromagnetic parameters for Fe3GeTe2 from phenomenological models: the domain wall energy γw = 4.7 erg/cm2, the domain wall thickness δw = 2.5 nm, the exchange stiffness constant Aex = 0.95 × 10-7 erg/cm, the exchange length lex = 2.3 nm, and the critical single domain particle diameter dc = 470 nm. [ABSTRACT FROM AUTHOR]

Nonuniform strain fields might induce the segregation of alloying solutes and ultimately lead to the mechanical performance degradation of body-centered-cubic (bcc) Fe based steels serving in extreme environments, which is worthy of investigation. In this paper, two typical volume-conserving strains, shear strain (SS) and normal strain (NS), are proposed to investigate the strain effects on solute stabilities in bcc iron by first-principles calculations. For solutes in each transition metal group, the calculated substitution energy change due to SS exhibits a linear dependence on the valence d radius of the solutes, and the slope decreases in an exponential manner as a function of the absolute difference between the Watson's electronegativity of iron and the averaged value of each transition metal group. This regularity is attributed to the Pauli repulsion between the solutes and the nearest neighboring Fe ions modulated by the hybridization of valence d bands and concluded to be originated from the characteristics of valence d bonding between the transition-metal solutes and Fe ions under SS. For main-group and post transition-metal solutes, the considerable drop of substitution energy change due to NS is concluded to be originated from the low-energy side shift of the widened valence s and p bands of the solutes. Our results indicate that the stabilities of substitutional solutes in iron under volume-conserving strain directly correlate with the intrinsic properties of the alloying elements, such as the valence d radius and occupancy, having or not having valence s and p bands. [ABSTRACT FROM AUTHOR]

Low coercivity and its large temperature dependence of a Nd2Fe14B magnet with respect to its magnetic anisotropy field have been addressed as the coercivity problem. To elucidate the physical origin of this problem, we have investigated the temperature dependence of the magnetization reversal behavior in the Nd-Fe-B hot-deformed magnet. Based on the analysis of the energy barrier evaluated from magnetic viscosity measurements, the coercivity problem is discussed in terms of the following three aspects: magnetization reversal process, intrinsic coercivity without thermal demagnetization effect, and energy barrier height. The analyses lead us to conclude that domain wall pinning is dominant in the magnetization reversal in the Nd-Fe-B hot-deformed magnet. The temperature dependences of the intrinsic coercivity and the energy barrier height are explained by the grain boundary model with an intermediate layer. These analyses would be utilized to discuss the detailed structure and magnetic properties of the grain boundary, which gives a new insight to overcome the coercivity problem. [ABSTRACT FROM AUTHOR]

We report the results of comparative analysis of magnetic properties of the systems based on ϵ-Fe2O3, nanoparticles with different average sizes (from ~3 to 9 nm) and dispersions. The experimental data for nanoparticles higher than 6-8 nm in size are consistent with the available data, specifically, the transition to the magnetically ordered state occurs at a temperature of ~500K and the anomalies of magnetic properties observed in the range of 80-150K correspond to the magnetic transition. At the same time, Mőssbauer and ferromagnetic resonance spectroscopy data as well as the results of static magnetic measurements show that at room temperature all the investigated samples contain ϵ-Fe2O3 particles that exhibit the superparamagnetic behavior. It was established that the magnetic properties of nanoparticles significantly change with a decrease in their size to ~6 nm. According to high-resolution electron microscopy and Mőssbauer spectroscopy data, the particle structure can be attributed to the ϵ-modification of trivalent iron oxide; meanwhile, the temperature of the magnetic order onset in these particles is increased, the well-known magnetic transition in the range of 80-150K does not occur, the crystallographic magnetic anisotropy constant is significantly reduced, and the surface magnetic anisotropy plays a decisive role. This is apparently due to redistribution of cations over crystallographic positions with decreasing particle size, which was established using Mőssbauer spectra. As the particle size is decreased and the fraction of surface atoms is increased, the contribution of an additional magnetic subsystem formed in a shell of particles smaller than ~4 nm becomes significant, which manifests itself in the static magnetic measurements as paramagnetic contribution. [ABSTRACT FROM AUTHOR]

Epitaxial intrinsic and Fe-doped CoTiSb thin films with C1b structure were grown on MgO(100) substrates by magnetron sputtering. The semiconducting-like behavior in both intrinsic and Fe-doped thin films was demonstrated by temperature dependence of longitudinal resistivity. The Fe-doped CoTiSb films with a wide range of doping concentrations can maintain semiconducting-like and magnetic properties simultaneously, while the semiconducting behavior is weakening with the increasing Fe concentration. For 21 at.% Fe-doped film, low lattice magnetic moment (around 0.65 μB) and high resistivity (larger than 800 μΩcm) are beneficial to its application as a magnetic electrode in spintronic devices. Anomalous Hall effect of 21 at.% Fe-doped film was also investigated and its behaviors can be treated well by recent-reported anomalous Hall scaling including the contribution of spin-phonon skew scattering. [ABSTRACT FROM AUTHOR]

Magnetic tunnel junction (MTJ) is an important device element for many practical spintronic systems. In this paper, we propose and theoretically investigate a very attractive MTJ Fe(001)/O/ NaCl(001)/O/Fe(001) as a two-terminal transport junction. By density functional theory total energy methods, we establish two viable device models: one with and the other without mirror symmetry across the center plane of the structure. Large tunnel magnetoresistance ratio (TMR) is predicted from first principles, at over 1800% and 3600% depending on the symmetry. Microscopically, a spin filtering effect is responsible for the large TMR. This effect essentially filters out all the minority spin channels (spin-down) from contributing to the tunnelling current. On the other hand, transport of the majority spin channel (spin-up) having D1 and D5 symmetry is enhanced by the FeO buffer layer in the MTJ. VC 2015 AIP Publishing LLC. [ABSTRACT FROM AUTHOR]

The electronic and magnetic properties of manganese- and iron-doped 4H-SiC were investigated by first-principles calculations, using an all electron methodology. The results on stability, spin configurations, formation and transition energies, local magnetic moments, and hyperfine parameters were compared to available theoretical and experimental data. The results indicated that transition metal impurities are energetically more favorable in lattice sites with carbon atoms as their first nearest neighbors, in both substitutional and interstitial configurations, which results from the larger electronegativity of carbon with respect to that of silicon. The analysis of the electronic properties of those impurity centers showed that they could stay in several stable charge states, depending on the Fermi energy level position within the host SiC bandgap. Additionally, by computing the p-d exchange coupling constant, which is related to a spin polarization in the SiC valence band top, we explored the possibility of achieving macroscopic magnetism in SiC. The results indicated that some centers, in both substitutional and interstitial configurations, present reasonably strong magnetic couplings to mediate macroscopic magnetism at high temperatures, which may generate spin polarized currents, leading to applications in spintronic devices. [ABSTRACT FROM AUTHOR]

The response of polycrystalline 99.5% pure iron was studied in a series of planar impact experiments, with samples of different thickness having an initial temperature that ranged between 300 and 1233 K. The free surface velocity histories of the shocked samples were recorded in the course of the experiments. Almost all recorded histories are characterized by a three-wave structure containing an elastic precursor Pel and two plastic, P1 and P2, waves. It was found that at 300, 900, and 1039 K (some 5 K away from iron's Curie point), the decay of the Pel wave with propagation distance is characterized by two different regimes; a fast one that corresponds to plastic strain rates above ~105 s−1 and a slower one at lower strain rates. Since the shear stress at which the change-over takes place is very close to the Peierls stress of iron, we assume that above this stress the decay is governed by the phonon-damped over-barrier dislocation motion, while below it, the thermally activated generation and motion of the dislocation kinks is the governing mechanism. Based on the parameters of the P1 and P2 waves, both the initial and the maximum rates of the α→ε transformation in iron have been estimated. The results indicate that the approach to the Curie point is associated with a substantial, by 2–3 times, increase of the transformation rate. [ABSTRACT FROM AUTHOR]