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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Magnetic anisotropy in two-orbital models

Motivated by the recent first-principle discovery of giant perpendicular magnetic anisotropy (PMA) in Fe/III–V nitride thin films, we theoretically study magnetic crystalline anisotropy(MCA) in a series of lattices with trigonal symmetry. Due to the trigonal crystal field, MCA in these lattices is dominated by first-order perturbation of the spin–orbit coupling (SOC) in the atomic limit, instead of second-order in conventional transition metal materials. In particular, the proportionality between MCA and SOC is robust in Kagome and pyrochlore lattices due to the flat bands therein. While in triangle lattice the second-order relation is restored under the bandwidth effect. Furthermore, these findings give rise to a new understanding of magnetic anisotropy and provide a guide for the future hunting of high PMA materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Staged Z-pinch modeling of high and low atomic number liners compressing deuterium targets using parameters of the Z pulsed power facility

The staged Z-pinch is a potentially transformative magneto-inertial fusion energy concept where a high atomic number liner implodes on a deuterium or deuterium-tritium target using multi-MA pulsed current. Over the past several years, this concept was studied experimentally on 1 MA facilities with argon or krypton gas puffs compressing a magnetized deuterium target. Consistent thermonuclear neutron yield of 1010 per shot was measured with krypton liners. In this paper, we investigate the fusion performance of deuterium targets of varying density undergoing compression with low (beryllium) and high atomic number liners (silver, tantalum) using parameters of the Z pulsed power facility. Silver and tantalum liners create strong shocks that preheat the target plasma above 100 eV and pile up liner material at the liner-target interface. The increased mass density at the interface creates strong ram pressure just before the pinch stagnation time. The target plasma is heated to 2–4 keV, in contrast to the < 0.5 kV temperature calculated for the beryllium case. The high atomic number liners produce neutron yield orders of magnitude higher than the yield from the low atomic number liner.

Ruskov, E. (ORCID:0000000336724580)↗
DOE OSTI2023

Discovery of Charge Order in the Transition Metal Dichalcogenide Fe x NbS 2

The Fe intercalated transition metal dichalcogenide (TMD), Fe 1/3 NbS 2 , exhibits remarkable resistance switching properties and highly tunable spin ordering phases due to magnetic defects. We conduct synchrotron x-ray scattering measurements on both underintercalated ( x = 0.32 ) and overintercalated ( x = 0.35 ) samples. We discover a new charge order phase in the overintercalated sample, where the excess Fe atoms lead to a zigzag antiferromagnetic order. The agreement between the charge and magnetic ordering temperatures, as well as their intensity relationship, suggests a strong magnetoelastic coupling as the mechanism for the charge ordering. In conclusion, our results reveal the first example of a charge order phase among the intercalated TMD family and demonstrate the ability to stabilize charge modulation by introducing electronic correlations, where the charge order is absent in bulk 2H - NbS 2 compared to other pristine TMDs.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Recent Development on O(+)-O Collision Frequency and Ionosphere-Middle Atmosphere Coupling

The collision frequency between an oxygen atom and its singly charged ion controls the transfer of energy between the solar radiation and the thermosphere. There were a long standing discrepancy, extending over a decade, between the theoretical and empirical determination of this frequency, and the empirical value of this frequency exceeded the theoretical value by a factor of 1.7. Recent improvements in theory were obtained by using accurate oxygen ion-oxygen atom potential energy curves, and partial wave quantum mechanical calculations. Similarly, recently three independent statistical methods were applied to the empirical determination of this frequency. These methods give results consistent with each other, and together with the recent theoretical improvements, bring the ratio close to unity, as it should be. It will be shown that the old statistical method for this determination contained accumulative errors, leading to a larger value for this ratio. The recent improvements lead to an average value of the empirical to the theoretical ratio equal to 0.98, with an uncertainty of +/- 8%, resolving the old discrepancy between theory and observations. The main source of uncertainties are errors in the profile of the oxygen atom density, which is of the order of 11 %. An alternative method to find the oxygen atom density is being suggested.

Omidvar, K.↗
NASA NTRS1999

Recent Development on O(+) - O Collision Frequency and Ionosphere-Thermosphere Coupling

The collision frequency between an oxygen atom and its singly charged ion controls the momentum transfer between the ionosphere and the thermosphere. There has been a long standing discrepancy, extending over a decade, between the theoretical and empirical determination of this frequency: the empirical value of this frequency exceeded the theoretical value by a factor of 1.7. Recent improvements in theory were obtained by using accurate oxygen ion-oxygen atom potential energy curves, and partial wave quantum mechanical calculations. We now have applied three independent statistical methods to the observational data, obtained at the MIT/Millstone Hill Observatory, consisting of two sets A and B. These methods give results consistent with each other, and together with the recent theoretical improvements, bring the ratio close to unity, as it should be. The three statistical methods lead to an average for the ratio of the empirical to the theoretical values equal to 0.98, with an uncertainty of +/-8%, resolving the old discrepancy between theory and observation. The Hines statistics, and the lognormal distribution statistics, both give lower and upper bounds for the Set A equal to 0.89 and 1.02, respectively. The related bounds for the Set B are 1.06 and 1.17. The average values of these bounds thus bracket the ideal value of the ratio which should be equal to unity. The main source of uncertainties are errors in the profile of the oxygen atom density, which is of the order of 11%. An alternative method to find the oxygen atom density is being suggested.

Omidvar, K.↗
DOE OSTI2022

Coexisting structural disorder and robust spin-polarization in half-metallic FeMnVAl

We report half-metallic ferromagnets (HMFs) are one of the most promising materials in the field of spintronics due to their unique band structure, consisting of one spin subband having metallic characteristics along with another subband with semiconductor-like behavior. In this work, we report the synthesis of a novel quaternary Heusler alloy—FeMnVAl—and we have studied the structural, magnetic, transport, and electronic properties complemented with first-principles calculations. Among different possible structurally ordered arrangements, the optimal structure is identified by theoretical energy minimization. The corresponding spin-polarized band-structure calculations indicate the presence of a half-metallic ferromagnetic ground state. A detailed and careful investigation of the x-ray diffraction data, Mössbauer spectra, and nuclear magnetic resonance spectra suggests the presence of site disorder between the Fe and Mn atoms in the stable ordered structure of the system. The magnetic susceptibility measurement clearly establishes a ferromagnetic-like transition below ~213 K. The Fe Mössbauer spectrometry measurements suggest that only the Mn spins could be responsible for the magnetic order, which is consistent with our theoretical calculation. Surprisingly, the density-functional-theory calculations reveal that the spin-polarization value is almost immunized (92.4% → 90.4%) from the Mn-Fe structural disorder, even when nonmagnetic Fe and moment-carrying Mn sites are entangled inseparably. The robustness of spin polarization and half-metallicity in the studied FeMnVAl compound comprising structural disorder is thus quite interesting and could provide a new direction to investigate and understand the exact role of disorders on spin polarization in this class of materials, beyond the available knowledge.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Orientation dependence of the effect of short-range ordering on the plastic deformation of a medium entropy alloy

Multi-principal-element alloys (also known as medium and high entropy alloys) offer a much larger and richer design space than conventional alloys, providing opportunities for discovering new functionalities and their governing physics. Some of these alloys exhibit an outstanding combination of high strength and ductility, linked to the activation of various deformation modes triggered by low-energy stacking faults. However, a pressing question remains: Is the plasticity of medium- and high-entropy alloys governed only by stacking fault energy, or does atomic short-range order (SRO) play a role? Here, to answer this, we investigated how SRO affects the deformation in single-crystalline NiCoCr, with previous contradictory findings. First, we established unique experimental evidence for SRO formation in bulk single crystals using high-energy synchrotron transmission X-Ray Diffraction. By tuning the degree of SRO by aging at high temperatures, twinning density and strain-induced martensitic phase transformation can be significantly increased in the [110] and [111] orientations under tension, increasing the tensile ductility; yet, no increase was observed along the [001] orientation due to lack of TWinning-Induced Plasticity (TWIP) or TRansformation-Induced Plasticity (TRIP), indicating a strong crystallographic orientation dependence. Our first-principles thermodynamic calculations unequivocally show SRO exists and governs the observed microstructural evolution and deformation hardening behavior. Here we find direct proof that SRO triggers a simultaneous TWIP and TRIP in NiCoCr, a rare microstructural evolution path. Our findings establish that the interplay of SRO and plasticity could be exploited to alter deformation modes and yield unprecedented mechanical response in medium- and high-entropy alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Eliminating dissolution of platinum-based electrocatalysts at the atomic scale

Deployment of proton-exchange membrane fuel cells is limited by the durability of Pt-nanoscale catalysts during cathodic oxygen reduction reactions. Dissolution processes on single crystalline and thin film surfaces are now correlated leading to the design of PtAu catalysts with suppressed dissolution. A remaining challenge for the deployment of proton-exchange membrane fuel cells is the limited durability of platinum (Pt) nanoscale materials that operate at high voltages during the cathodic oxygen reduction reaction. In this work, atomic-scale insight into well-defined single-crystalline, thin-film and nanoscale surfaces exposed Pt dissolution trends that governed the design and synthesis of durable materials. A newly defined metric, intrinsic dissolution, is essential to understanding the correlation between the measured Pt loss, surface structure, size and ratio of Pt nanoparticles in a carbon (C) support. It was found that the utilization of a gold (Au) underlayer promotes ordering of Pt surface atoms towards a (111) structure, whereas Au on the surface selectively protects low-coordinated Pt sites. Finally, this mitigation strategy was applied towards 3 nm Pt 3 Au/C nanoparticles and resulted in the elimination of Pt dissolution in the liquid electrolyte, which included a 30-fold durability improvement versus 3 nm Pt/C over an extended potential range up to 1.2 V.

36 MATERIALS SCIENCE↗
NASA NTRS2018

Runtime Verification: From Propositional to First-Order Temporal Logic

Runtime Verification is a branch of formal methods concerned with analysis of execution traces for the purpose of determining the state or general quality of the executing system. The field covers numerous approaches, one of which is specification-based runtime verification, where execution traces are checked against formal specifications. The paper presents syntax, semantics, and monitoring algorithms for respectively propositional and first-order temporal logics. In propositional logics the observed events in the execution trace are represented using atomic propositions, while first-order logic allows universal and existential quantification over data occurring as arguments in events. Monitoring of the first-order case is drastically more challenging than the propositional case, and we present a solution for this problem based on BDDs. We furthermore discuss monitorability of temporal properties by dividing them into different classes representing different degrees of monitorability.

Peled, Doron↗
DOE OSTI2023

Occupational disorder as the origin of flattening of the acoustic phonon branches in the clathrate Ba 8 ⁢Ga 16 ⁢Ge 30

In the search for high-performance thermoelectrics, materials such as clathrates have drawn attention due to having both glasslike low phonon thermal conductivity and crystal-like high electrical conductivity. Ba 8 ⁢Ga 16 ⁢Ge 30 (BGG) has a loosely bound guest Ba atom trapped inside rigid Ga-Ge cage structures. Avoided crossings between acoustic phonons and the flat guest atom branches have been proposed to be the source of the low lattice thermal conductivity of BGG. Ga-Ge site disorder with Ga and Ge exchanging places in different unit cells has also been reported. We used time-of-flight neutron scattering to measure the complete phonon spectrum in a large single crystal of BGG and compared these results with predictions of density functional theory to elucidate the effect of the disorder on heat-carrying phonons. Experimental results agreed much better with the calculation assuming the disorder than with the calculation assuming the ordered configuration. Although the atomic masses of Ga and Ge are nearly identical, we found that disorder strongly reduces phonon group velocities, which significantly reduces thermal conductivity. Finally, our work points to a path towards optimizing thermoelectrics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Interplay of hidden orbital order and superconductivity in CeCoIn5

Abstract Visualizing atomic-orbital degrees of freedom is a frontier challenge in scanned microscopy. Some types of orbital order are virtually imperceptible to normal scattering techniques because they do not reduce the overall crystal lattice symmetry. A good example is d xz / d yz (π,π) orbital order in tetragonal lattices. For enhanced detectability, here we consider the quasiparticle scattering interference (QPI) signature of such (π,π) orbital order in both normal and superconducting phases. The theory reveals that sublattice-specific QPI signatures generated by the orbital order should emerge strongly in the superconducting phase. Sublattice-resolved QPI visualization in superconducting CeCoIn 5 then reveals two orthogonal QPI patterns at lattice-substitutional impurity atoms. We analyze the energy dependence of these two orthogonal QPI patterns and find the intensity peaked near E = 0, as predicted when such (π,π) orbital order is intertwined with d -wave superconductivity. Sublattice-resolved superconductive QPI techniques thus represent a new approach for study of hidden orbital order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1990

Cavities in molecular liquids and the theory of hydrophobic solubilities

Thermal configurational data on neat liquids are used to obtain the work of formation of hard spherical cavities of atomic size in six molecular solvents: n-hexane, n-dodecane, n-undecyl alcohol, chloroform, carbon tetrachloride, and water. These results are used to test a recent suggestion that the differences between nonaqueous solvents and liquid water in solvation of inert gases are not principally due to the hydrogen-bonded structure of liquid water but rather to the comparatively small size of the water molecule. The frequencies of occurrence of cavities in liquid water can be meaningfully distinguished from those in the organic solvents. Liquid water has a larger fractional free volume, but that free volume is distributed in smaller packets. With respect to cavity work, water is compared to a solvent of the same molecular density and composed of hard spheres of the same size as the water molecule. That comparison indicates that the hard-sphere liquid finds more ways to configure its free volume in order to accommodate an atomic solute of substantial size and thus, would be more favorable solvent for inert gases. The scaled particle model of inert gas solubility in liquid water predicts cavity works 20% below the numerical data for TIP4P water at 300 K and 1.0 g/cm3 for cavity radii near 2.0 angstroms. It is argued that the sign of this difference is just the sign that ought to be expected and that the magnitude of this difference measures structural differences between water and the directly comparable hard-sphere liquid. In conjunction with previous data, these results indicate that atomic sized cavities should be considered submacroscopic.

NASA Discipline Exobiology↗
NASA NTRS1997

Atomic Oxygen Exposure of Power System and other Spacecraft Materials: Results of the EOIM-3 Experiment

In order to test their reactivity with Atomic Oxygen, twenty five materials were flown on the EOIM-3 (Evaluation of Oxygen Interactions with Materials) portion of the STS-46 Mission. These materials include refractory metals, candidate insulation materials, candidate radiator coatings, and a selection of miscellaneous materials. This report documents the results of the pre- and post-flight analysis of these materials.

Morton, Thomas L.↗
DOE OSTI2023

Validating continuum theory for Cottrell atmosphere solute drag by molecular dynamics simulations

When a dislocation moves through a field of mobile solute atoms, solutes segregate to the dislocation and form Cottrell atmospheres which exert solute drag forces. Over the last 70 years, continuum theory has been used extensively to estimate these drag forces and their dependence on the dislocation velocity, however few prior works have validated the accuracy of continuum theories. Here, in this work, molecular dynamics (MD) simulations of dislocation motion in face-centered cubic Ni containing interstitial H atoms were performed in order to test the accuracy of continuum theory predictions. Our results demonstrate that continuum theory provides an accurate estimate of the solute drag force for velocities below the critical velocity at which the solute drag force is maximized. Above the critical velocity, continuum theory systematically deviates from MD. Additional analysis reveals that this deviation results from the multi-valued and unstable nature of solute drag under load control, and also from the transition to random solute drag which occurs at high velocities.

Dislocations↗
DOE OSTI2025

Structural, magnetic, optical, dielectric and electronic properties of R 2 NiIrO 6 (R = Pr and Nd): A comprehensive experimental and theoretical investigation

Double perovskites are highly promising materials capable of exhibiting a wide variety of phenomena. In this work, we perform a comprehensive experimental and theoretical study of polycrystalline R 2 NiIrO 6 (R = Pr and Nd) compounds. Both compounds were synthesised using the solid-state reaction method. Rietveld refinement confirmed a monoclinic structure with the P2 1 /n space group for both compounds. The scanning electron images showed the average grain sizes of 0.55 μm for R = Pr and 0.46 μm for R = Nd. Fourier transform infrared ra- diation spectra of the two compounds presented two intense bands at 470 cm -1 and 540 cm -1 . The optical measurements revealed that the band gaps of the compounds were in the visible absorption range. The field- cooled magnetisation - field hysteresis measurements indicated exchange bias properties in the synthesised compounds at low temperatures. Both temperature and frequency variation of dielectric constant and loss tangent measurements were conducted. The frequency-dependent ac conductivity measurements indicated that the conductivity increases with the increase of frequency as well as temperature. The Nd 2 NiIrO 6 compound showed lower ac conductivities compared to its isostructural Pr 2 NiIrO 6 compound. The atomic and electronic structures of Nd 2 NiIrO 6 and Pr 2 NiIrO 6 were explored using the spin-polarised calculations performed within the DFT+U method. Our results suggested that the inclusion of on-site correlations and repulsions for the d-states of atoms was necessary in order to obtain finite band gaps of Nd 2 NiIrO 6 and Pr 2 NiIrO 6 systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Precision Møller polarimetry for PREX-2 and CREX

The PREX-2 and CREX experiments in Hall A at Jefferson Lab are precision measurements of parity violating elastic electron scattering from complex nuclei. One requirement was that the incident electron beam polarization, typically , be known with 1% precision. We commissioned and operated a Møller polarimeter on the beam line that exceeds this requirement, achieving a precision of 0.89% for PREX-2, and 0.85% for CREX. The uncertainty is purely systematic, accumulated from several different sources, but dominated by our knowledge of the target polarization. Our analysis also demonstrates the need for accurate atomic wave functions in order to correct for the Levchuk Effect. We describe the details of the polarimeter operation and analysis, as well as (for CREX) a comparison to results from a different polarimeter based on Compton scattering.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Enhancing Interlayer Charge Transport of Two-Dimensional Perovskites by Structural Stabilization via Fluorine Substitution

Two-dimensional lead-halide perovskites provide a more robust alternative to three-dimensional perovskites in solar energy and optoelectronic applications due to increased chemical stability afforded by interlayer ligands. At the same time, the ligands create barriers for interlayer charge transport, reducing device performance. Using a recently developed ab initio simulation methodology, we demonstrate that ligand fluorination can enhance both hole and electron mobility by 1–2 orders of magnitude. The simulations show that the enhancement arises primarily from improved structural order and reduced thermal atomic fluctuations in the system rather than increased interlayer electronic coupling. Arising from stronger hydrogen bonding and dipolar interactions, the higher structural stability decreases the reorganization energy that enters the Marcus formula and increases the charge transfer rate. The detailed atomistic insights into the electron and hole transfer in layered perovskites indicate that the use of interlayer ligands that make the overall structure more robust is beneficial simultaneously for chemical stability and charge transport, providing an important guideline for the design of new, efficient materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Magnetic chirality

Abstract Chirality with all broken mirror symmetries matters ubiquitously from DNA functionality, vine climbing, to the piezoelectricity of quartz crystals. Magnetic chirality means chirality in spin-ordered states or (atomic-scale or mesoscopic) spin textures. Magnetic chirality does not change with time-reversal operation, and chirality prime ( $${\mathcal{C}}^\prime$$ C ′ ) means that time-reversal symmetry in addition to all mirror symmetries is broken with free spatial rotations. We will discuss a few examples of magnetic chirality and $${\mathcal{C}}^\prime$$ C ′ , and their emergent physical properties. Some of these exotic properties have been recently observed, and many of them need to be experimentally confirmed.

36 MATERIALS SCIENCE↗