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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Platinum/yttrium iron garnet inverted structures for spin current transport

30-80 nm thick yttrium iron garnet (YIG) films are grown by pulsed laser deposition on a 5 nm thick sputtered Pt atop gadolinium gallium garnet substrate (GGG) (110). Upon post-growth rapid thermal annealing, single crystal YIG(110) emerges as if it were epitaxially grown on GGG(110) despite the presence of the intermediate Pt film. The YIG surface shows atomic steps with the root-mean-square roughness of 0.12 nm on flat terraces. Both Pt/YIG and GGG/Pt interfaces are atomically sharp. The resulting YIG(110) films show clear in-plane uniaxial magnetic anisotropy with a well-defined easy axis along 〈001〉 and a peak-to-peak ferromagnetic resonance linewidth of 7.5 Oe at 9.32 GHz, similar to YIG epitaxially grown on GGG. Both spin Hall magnetoresistance and longitudinal spin Seebeck effects in the inverted bilayers indicate excellent Pt/YIG interface quality.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Atmospheric-Pressure Chemical Vapor Deposition of Iron Pyrite Thin Films

Iron pyrite (cubic FeS{sub 2}) is a promising candidate absorber material for earth-abundant thin-film solar cells. In this report, single-phase, large-grain, and uniform polycrystalline pyrite thin films are fabricated on glass and molybdenum-coated glass substrates by atmospheric-pressure chemical vapor deposition (AP-CVD) using the reaction of iron(III) acetylacetonate and tert-butyl disulfide in argon at 300 C, followed by sulfur annealing at 500--550 C to convert marcasite impurities to pyrite. The pyrite-marcasite phase composition depends strongly on the concentration of sodium in the growth substrate and the sulfur partial pressure during annealing. Phase and elemental composition of the films are characterized by X-ray diffraction, Raman spectroscopy, Auger electron spectroscopy, secondary ion mass spectrometry, Rutherford backscattering spectrometry, and X-ray photoelectron spectroscopy. The in-plane electrical properties are surprisingly insensitive to phase and elemental impurities, with all films showing p-type, thermally activated transport with a small activation energy ({approx}30 meV), a room- temperature resistivity of {approx}1 {Omega} cm, and low mobility. These ubiquitous electrical properties may result from robust surface effects. These CVD pyrite thin films are well suited to fundamental electrical studies and the fabrication of pyrite photovoltaic device stacks.

14 SOLAR ENERGY↗
DOE OSTI2018

Stabilization of dinitrosyl iron complexes under matrix isolation conditions: solvent and polymer effects on the synthesis of composites based on poly(methyl methacrylate) and iron complexes [Fe{sub 2}(μ-NCS-R){sub 2}(NO){sub 4}]

Homogeneous composites based on poly(methyl methacrylate) and its copolymers with methacrylic acid and on the nitrosyl iron complexes with 2-mercaptobenzimidazole and 2-mercaptobenzthiazole were synthesized. An analysis of the experimental data obtained by the methods of small-angle X-ray diffraction and SQUID magnetometry in combination with the results of quantum chemical calculations showed that the nitrosyl complexes did not retain their initial binuclear structure under the matrix isolation conditions: some complexes decompose to mononuclear ones. The percentage ratio of the dimers and monomers depends on the fraction of the methacrylic acid copolymer in the polymeric matrix and is almost independent of the type of thiol ligand in the iron complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Spinel-olivine-pryoxene equilibrium iron isotopic fractionation and applications to natural peridotites

Eight spinel-group minerals were synthesized by a flux-growth method producing spinels with varying composition and Fe3+/Fe-tot ratios. The mean force constants of iron bonds in these minerals were determined by synchrotron nuclear resonant inelastic X-ray scattering (NRIXS) in order to determine the reduced isotopic partition function ratios (beta-factors) of these spinels. The mean force constants are strongly dependent on the Fe3+/Fe-tot of the spinel but are independent, or weakly dependent on other structural and compositional parameters. From our spectroscopic data, it is found that a single redox-dependent calibration line accounts for the effects of Fe3+/Fe-tot on the beta-factors of spinels. This calibration successfully describes the equilibrium Fe isotopes fractionation factors between spinels and silicates (olivine and pyroxenes). Our predictions are in excellent agreement with independent determinations for the equilibrium Fe isotopic fractionations for the magnetite- fayalite and the magnetite-hedenbergite couples. Our calibration applies to the entire range of Fe3+/Fe-tot ratios found in natural spinels and provides a basis for interpreting iron isotopic variations documented in mantle peridotites. Except for a few exceptions, most of the samples measured so far are in isotopic disequilibrium, reflecting metasomatism and partial melting processes.

Geothermometer↗
DOE OSTI2012

Cascade annealing simulations of bcc iron using object kinetic Monte Carlo

Simulations of displacement cascade annealing were carried out using object kinetic Monte Carlo based on an extensive MD database including various primary knock-on atom energies and directions. The sensitivity of the results to a broad range of material and model parameters was examined. The diffusion mechanism of interstitial clusters has been identified to have the most significant impact on the fraction of stable interstitials that escape the cascade region. The maximum level of recombination was observed for the limiting case in which all interstitial clusters exhibit 3D random walk diffusion. The OKMC model was parameterized using two alternative sets of defect migration and binding energies, one from ab initio calculations and the second from an empirical potential. The two sets of data predict essentially the same fraction of surviving defects but different times associated with the defect escape processes. This study provides a comprehensive picture of the first phase of long-term defect evolution in bcc iron and generates information that can be used as input data for mean field rate theory (MFRT) to predict the microstructure evolution of materials under irradiation. In addition, the limitations of the current OKMC model are discussed and a potential way to overcome these limitations is outlined.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Elucidating Cycling Rate-Dependent Electrochemical Strains in Sodium Iron Phosphate Cathodes for Na-ion Batteries

Battery electrodes materials undergo significant mechanical instabilities which affects their longevity and exert rate-limitations during the cycling process. In this study, we investigate the rate-dependent mechanical response of sodium iron phosphate (NaFePO4, NFP) cathodes during Na intercalation via galvanostatic cycling at different rates by employing digital image correlation, electrochemical methods, and mathematical model. The mechanical behaviour of the electrode shows strong dependance on the applied scan rate. At slower rates, electrode shows asymmetrical strain generation between anodic and cathodic cycles, which is attributed to the formation of cathode-electrolyte interface layers. The electrode undergoes smaller strain generation when cycled at slower rates when the same amount of Na ions is removed or inserted into the electrode. A mathematical model was developed to predict strain evolution in the composite electrode as well as the concentration profile of the Na ions in the electrode particles. Rate-dependent and time dependent factors on the strain generation in the electrode are attributed to the capacity-dependent intercalation strains, rate-dependent mismatch strains, and time-dependent irreversible strains. The combination of in situ strain measurements with the analytical model provided new insight into the electrochemically induced mechanical deformations in Na-ion cathode electrodes.

Ozdogru, Bertan↗
DOE OSTI2021

In Situ Probing Potassium-ion Intercalation-induced Amorphization in Crystalline Iron Phosphate Cathode Materials

Na-ion and K-ion batteries are promising alternatives for large-scale energy storage applications due to their abundance and low cost. Intercalation of these large ions could cause irreversible structural deformation and partial to complete amorphization in the crystalline electrodes. The designing of new amorphous electrodes is another route to develop electrodes to store these ions reversibly. Lack of understanding of dynamic changes in the amorphous nanostructures during battery operation is the bottleneck for further developments. Here, we report the utilization of in situ digital image correlation and in-operando X-ray diffraction (XRD) techniques to probe dynamic changes in the amorphous phase of iron phosphate during potassium intercalation. In-operando XRD demonstrates amorphization in the electrode’s nanostructure during the first charge/discharge cycle. Additionally, the ex-situ high-resolution transmission electron microscopy further confirms the amorphization after potassium insertion. In situ strain analysis detects the reversible deformation associated with redox reactions in the amorphous phases. Our approach offers new insights on the mechanisms of ion intercalation in the amorphous nanostructures which are highly potent for development of next-generation batteries.

Ozdogru, Bertan↗
DOE OSTI2013

Re-emerging superconductivity at 48;#8201;kelvin in iron chalcogenides

Pressure has an essential role in the production and control of superconductivity in iron-based superconductors. Substitution of a large cation by a smaller rare-earth ion to simulate the pressure effect has raised the superconducting transition temperature T{sub c} to a record high of 55 K in these materials. In the same way as T{sub c} exhibits a bell-shaped curve of dependence on chemical doping, pressure-tuned T{sub c} typically drops monotonically after passing the optimal pressure. Here we report that in the superconducting iron chalcogenides, a second superconducting phase suddenly re-emerges above 11.5 GPa, after the T{sub c} drops from the first maximum of 32 K at 1 GPa. The T{sub c} of the re-emerging superconducting phase is considerably higher than the first maximum, reaching 48.0-48.7 K for Tl{sub 0.6}Rb{sub 0.4}Fe{sub 1.67}Se{sub 2}, K{sub 0.8}Fe{sub 1.7}Se{sub 2} and K{sub 0.8}Fe{sub 1.78}Se{sub 2}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Investigation of iron opacity experiment plasma gradients with synthetic data analyses

Experiments have been performed at Sandia National Laboratories Z-facility to validate iron opacity models relevant to the solar convection/radiation zone boundary. Sample conditions were measured by mixing Mg with the Fe and using Mg K-shell line transmission spectra, assuming that the plasma was uniform. We develop a spectral model that accounts for hypothetical gradients, and compute synthetic spectra to quantitatively evaluate the plasma gradient size that can be diagnosed. Two sample designs are investigated, assuming linear temperature and density gradients. First, Mg uniformly mixed with Fe enables temperature gradients greater than 10% to be detected. The second design uses Mg mixed into one side and Al mixed into the other side of the sample in an attempt to more accurately infer the sample gradient. Both temperature and density gradients as small as a few percent can be detected with this design. Experiments have successfully recorded spectra with the second design. In future research, the spectral model will be used to place bounds on gradients that exist in Z opacity experiments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Ferromagnetic resonance of sputtered yttrium iron garnet nanometer films

Growth of nm-thick yttrium iron garnet (YIG) films by sputtering and ferromagnetic resonance (FMR) properties in the films were studied. The FMR linewidth of the YIG film decreased as the film thickness was increased from several nanometers to about 100 nm. For films with very smooth surfaces, the linewidth increased linearly with frequency. In contrast, for films with big grains on the surface, the linewidth-frequency response was strongly nonlinear. Films in the 7–26 nm thickness range showed a surface roughness between 0.1 nm and 0.4 nm, a 9.48-GHz FMR linewidth in the 6–10 Oe range, and a damping constant of about 0.001.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Rhombohedral magnetostriction in dilute iron (Co) alloys

Iron is a well-utilized material in structural and magnetic applications. This does not mean, however, that it is well understood, especially in the field of magnetostriction. In particular, the rhombohedral magnetostriction of iron, λ{sub 111}, is anomalous in two respects: it is negative in sign, in disagreement with the prediction of first principles theory, and its magnitude decreases with increasing temperature much too rapidly to be explained by a power law dependence on magnetization. These behaviors could arise from the location of the Fermi level, which leaves a small region of the majority 3d t{sub 2g} states unfilled, possibly favoring small internal displacements that split these states. If this view is correct, adding small amounts of Co to Fe fills some of these states, and the value of λ{sub 111} should increase toward a positive value, as predicted for perfect bcc Fe. We have measured the magnetostriction coefficients (λ{sub 111} and λ{sub 100}) of pure Fe, Fe{sub 97}Co{sub 3}, and Fe{sub 94}Co{sub 6} single crystals from 77 K to 450 K. Resonant ultrasound spectroscopy has been used to check for anomalies in the associated elastic constants, c{sub 44} and c′. The additional electrons provided by the cobalt atoms indeed produced positive contributions to both magnetostriction constants, λ{sub 111} and λ{sub 100}, exhibiting an increase of 2.8 × 10{sup −6} per at. % Co for λ{sub 111} and 3.8 × 10{sup −6} per at. % Co for λ{sub 100}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Novel comparison of microscopy and diffraction techniques on the structure of iron oxide nanoparticle monolayers transferred by Langmuir-Schaefer method

Iron oxide nanoparticles undergo self-assembly into well-ordered monolayer films of macroscopic size at the air-water interface. This self-assembly process is the result of the van der Waals forces between the constituent particles. For roughly spherical particles, this monolayer is a 2D hexagonal close packed lattice. With Grazing Incidence X-Ray Diffraction (GID), one can obtain global statistical information about the film’s spacing and correlation length. Herein, we demonstrate that comparable structural information can be obtained by a novel Fourier transform analysis method applied to Scanning Electron Microscopy (SEM) images taken of the film after it has been transferred to a silicon substrate. This consists of using numerical methods to isolate the lattice structure of the monolayer in the SEM image to which a 2D discrete Fourier Transform is applied and the result integrated. This results in Bragg peak information akin to that obtained from GID, whose structure shows the same hexagonal close packed lattice with similar spacing and of greater peak contrast. Furthermore, this analysis technique may prove to be a suitable alternative or compliment to GID for many applications.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Simulation of magnetic hysteresis loops and magnetic Barkhausen noise of α-iron containing nonmagnetic particles

Here, the magnetic hysteresis loops and Barkhausen noise of a single α-iron with nonmagnetic particles are simulated to investigate into the magnetic hardening due to Cu-rich precipitates in irradiated reactor pressure vessel (RPV) steels. Phase field method basing Landau-Lifshitz-Gilbert (LLG) equation is used for this simulation. The results show that the presence of the nonmagnetic particle could result in magnetic hardening by making the nucleation of reversed domains difficult. The coercive field is found to increase, while the intensity of Barkhausen noise voltage is decreased when the nonmagnetic particle is introduced. Simulations demonstrate the impact of nucleation field of reversed domains on the magnetization reversal behavior and the magnetic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressure

We extend the solid-state nudged elastic band method to handle a non-conserved order parameter, in particular, magnetization, that couples to volume and leads to many observed effects in magnetic systems. We apply this formalism to the well-studied magneto-volume collapse during the pressure-induced transformation in iron—from ferromagnetic body-centered cubic (bcc) austenite to hexagonal close-packed (hcp) martensite. We find a bcc-hcp equilibrium coexistence pressure of 8.4 GPa, with the transition-state enthalpy of 156 meV/Fe at this pressure. A discontinuity in magnetization and coherent stress occurs at the transition state, which has a form of a cusp on the potential-energy surface (yet all the atomic and cell degrees of freedom are continuous); the calculated pressure jump of 25 GPa is related to the observed 25 GPa spread in measured coexistence pressures arising from martensitic and coherency stresses in samples. Our results agree with experiments, but necessarily differ from those arising from drag and restricted parametrization methods having improperly constrained or uncontrolled degrees of freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Exquisite growth control and magnetic properties of yttrium iron garnet thin films

A layer-by-layer epitaxial growth up to 227 atomic layers of ferrimagnetic insulator yttrium iron garnet (YIG) thin films is achieved on (110)-oriented gadolinium gallium garnet substrates using pulsed laser deposition. Atomically smooth terraces are observed on YIG films up to 100 nm in thickness. The root-mean-square roughness is as low as 0.067 nm. The easy-axis lies in the film plane, indicating the dominance of shape anisotropy. For (110)-YIG films, there is well-defined two-fold in-plane anisotropy, with the easiest axis directed along [001]. The Gilbert damping constant is determined to be 1.0 × 10{sup −4} for 100 nm thick films.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Revealing the Dual Nature of Magnetism in Iron Pnictides and Iron Chalcogenides Using X-ray Emission Spectroscopy

We report a Fe K{beta} x-ray emission spectroscopy study of local magnetic moments in various iron-based superconductors in their paramagnetic phases. Local magnetic moments are found in all samples studied: PrFeAsO, Ba(Fe,Co){sub 2}As{sub 2}, LiFeAs, Fe{sub 1+x}(Te,Se), and A{sub 2}Fe{sub 4}Se{sub 5} (where A = K, Rb, and Cs). The moment size is independent of temperature or carrier concentration but varies significantly across different families. Specifically, all iron pnictide samples have local moments of about 1 {micro}B/Fe, while FeTe and K{sub 2}Fe{sub 4}Se{sub 5} families have much larger local moments of {approx}2 {micro}B/Fe and {approx}3.3 {micro}B/Fe, respectively. Our results illustrate the importance of multiorbital physics in describing magnetism of these compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗