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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Decoding ionic conductivity and reordering in cation-disordered pyrochlores

The ordered structure A 2 B 2 O 6 O’ in pyrochlores engenders twin rows of inequivalent anion sublattices each centred on alternating cations. While it is known that cation antisite disorder augments the ionic conductivity by several orders of magnitude, the local cation environment around the anions and the dynamic anion reordering during the cation disordering are not well-elucidated. Using atomistic simulations on Gd 2 Zr 2 O 7 , we first show that the anions engage in concerted hops to the neighbouring tetrahedral sites mostly along with the $\langle$1 0 0$\rangle$ direction while completely avoiding the octahedral sites. While the initially vacant 8 a sites start accommodating oxygen ions with increasing cation disorder, they show noticeable reluctance even at significant levels of disorder. We have also tracked both the distribution of available oxygen sites following random cation disorder, which is dependent only on cation disordering, and the probability of occupation of these sites. Interestingly, the available oxygen sites show a non-monotonic dependence on the number of B ions in the nearest neighbouring shell while the occupation probability of all the available oxygen sites increases monotonically. A tetrahedral oxygen site thus has a better probability of being occupied when it has a greater number of second neighbour B ions. This article is part of the Theo Murphy meeting issue 'Understanding fast-ion conduction in solid electrolytes'.

Science & Technology - Other Topics↗
DOE OSTI2021

Paradigms of frustration in superionic solid electrolytes

Superionic solid electrolytes have widespread use in energy devices, but the fundamental motivations for fast ion conduction are often elusive. In this Perspective, we draw upon atomistic simulations of a wide range of superionic conductors to illustrate some ways frustration can lower diffusion cation barriers in solids. Based on our studies of halides, oxides, sulfides and hydroborates and a survey of published reports, we classify three types of frustration that create competition between different local atomic preferences, thereby flattening the diffusive energy landscape. These include chemical frustration, which derives from competing factors in the anion–cation interaction; structural frustration, which arises from lattice arrangements that induce site distortion or prevent cation ordering; and dynamical frustration, which is associated with temporary fluctuations in the energy landscape due to anion reorientation or cation reconfiguration. For each class of frustration, we provide detailed simulation analyses of various materials to show how ion mobility is facilitated, resulting in stabilizing factors that are both entropic and enthalpic in origin. We propose the use of these categories as a general construct for classifying frustration in superionic conductors and discuss implications for future development of suitable descriptors and improvement strategies.

25 ENERGY STORAGE↗
DOE OSTI2020

Topologically derived dislocation theory for twist and stretch moiré superlattices in bilayer graphene

In this work, we develop a continuum dislocation description of twist and stretch moiré superlattices in two-dimensional material bilayers. The continuum formulation is based on the topological constraints introduced by the periodic dislocation network associated with the moiré structure. The approach is based on solving analytically for the structural distortion and displacement fields that satisfy the topological constraints and that minimize the total energy. The total energy is described by both the strain energy of each individual distorted layer and a Peierls-Nabarro-like interfacial contribution arising from stacking disregistry. The dislocation core emerges naturally within the formalism as a result of the competition between the two contributions. The approach presented here captures the structure and energetics of twist and stretch moiré superlattices of dislocations with arbitrary direction and character, without assuming an analytical solution a priori and while accounting naturally for dislocation-dislocation image interactions. In comparisons to atomistic simulations using classical potentials, the maximum structure deviation is 6%, while the maximum line energy deviation is 0.019 eV/Å. Several applications of our model are shown, including predicting the variation of structure with twist angle and describing dislocation line tension and junction energies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Controlled skyrmion ratchet in linear protrusion defects

Using atomistic simulations, we investigate the dynamical behavior of a single skyrmion interacting with an asymmetric linear protrusion array under external ac driving. The linear protrusion array is placed in the xy plane and is composed of magnetic walls near the edge of the nanotrack that have angled linear protrusions into the nanotrack. The structure forms a hard axis for –x direction motion and an easy axis for +x direction motion. When the ac drive is applied along the x direction, the skyrmion moves along the hard direction of the substrate asymmetry in three phases: a pinned phase with localized skyrmion orbits, a constant velocity phase where the orbits become delocalized, and a reentrant pinned phase with larger localized orbits. We measure the dependence of the skyrmion velocity on the frequency and amplitude of the ac drive. All three phases appear for all frequency values simulated here, and in the constant velocity phase the skyrmion velocity depends only on the frequency and not on the amplitude of the ac drive. When ac driving is applied in the y direction, the skyrmion moves along the easy direction of the substrate asymmetry and exhibits the same three phases as for x-direction driving along with a fourth phase which, at high driving frequencies, consists of a series of constant velocity phases, each with different average skyrmion velocities. For low frequencies, the constant velocity phase is lost and the skyrmion speed increases linearly with increasing ac drive amplitude due to a Magnus boost effect. Finally, our findings suggest new ways to create reliable data transport for spintronic devices using skyrmions as information carriers, where the skyrmion direction and speed can be controlled by varying only the ac drive amplitude and frequency.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Ion irradiation induced crystalline disorder accelerates interfacial phonon conversion and reduces thermal boundary resistance

Traditional understanding of the thermal boundary resistance (TBR) across solid-solid interfaces posits that the vibrational densities of states overlap between materials dictates interfacial energy transport, with phonon scattering occurring at the interface. Using atomistic simulations, we show a mechanism for control of TBR; point defects near an interface can lead to both short- and midrange disorder, accelerating the conversion of vibrational energy between bulk and interfacial modes, ultimately reducing the TBR. In conclusion, we experimentally demonstrate this reduction through ion irradiation of gallium nitride and subsequently measuring the TBR across Al/GaN interfaces.

Pfeifer, Thomas W.↗
DOE OSTI2024

Shapiro steps and stability of skyrmions interacting with alternating anisotropy under the influence of ac and dc drives

Here we use atomistic simulations to examine the sliding dynamics of a skyrmion in a two-dimensional system containing a periodic one-dimensional stripe pattern of variations between low and high values of the perpendicular magnetic anisotropy. The skyrmion changes in size as it crosses the interface between two anisotropy regions. On applying combined dc and ac driving in either parallel or perpendicular directions, we observe a wide variety of Shapiro steps, Shapiro spikes, and phase-locking phenomena. The phase-locked orbits have two-dimensional dynamics due to the gyrotropic or Magnus dynamics of the skyrmions and are distinct from the phase-locked orbits found for strictly overdamped systems. Along a given Shapiro step when the ac drive is perpendicular to the dc drive, the velocity parallel to the ac drive is locked while the velocity in the perpendicular direction increases with increasing drive to form Shapiro spikes. At the transition between adjacent Shapiro steps, the parallel velocity jumps up to the next step value, and the perpendicular velocity drops. The skyrmion Hall angle shows a series of spikes as a function of increasing dc drive, where the jumps correspond to the transition between different phase-locked steps. At high drives, the Shapiro steps and Shapiro spikes are lost. When both the ac and dc drives are parallel to the stripe periodicity direction, Shapiro steps appear, while if the dc drive is parallel to the stripe periodicity direction and the ac drive is perpendicular to the stripe periodicity, then there are only two locked phases, and the skyrmion motion consists of a combination of sliding along the interfaces between the two anisotropy values and jumping across the interfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Temperature-dependent spin dynamics in Cr 2 O 3

Cr 2 ⁢O 3 emerges as a prominent candidate material for spintronics and magnetoelectronic applications. However, a comprehensive understanding of its temperature-dependent spin dynamics remains elusive, impeding the engineering of novel spintronics based on this material. Here, we delve into this through a combination of inelastic neutron scattering experiments and atomistic simulations. Our results unveiled the emergence of paramagnons above and below 𝑇 𝑁 . We demonstrated a significant softening of linear magnons upon heating in the antiferromagnetic state. Further analysis revealed that this softening primarily originated from four-magnon interactions, while thermal expansion played a minor role.

antiferromagnetism↗
DOE OSTI2025

Surface acoustic waves and lattice vibrations in two-dimensional Ti 3 ⁢C 2 ⁢𝑇 𝑥 (𝑇 =O, F) MXene films

We investigated surface acoustic wave (SAW) propagation and lattice vibrations in two-dimensional (2D) titanium carbide (Ti 3 ⁢C 2 ⁢𝑇 x ) MXene films as a function of surface termination and layer stacking, using atomistic simulations. We found that SAW propagation velocity is highly sensitive to both single-layer properties and interlayer bonding. Surface terminations significantly modulate wave behavior, with oxygen and fluorine terminations producing distinct effects on wave propagation, with oxygen-terminated monolayers exhibiting 20% higher wave speeds than fluorine counterparts due to strengthened intralayer bonds. Key observations include the transition from one to two layers causing wave speed variations, and the development of interlayer modes that generate more dispersed lattice vibrations. As the film layer thickness increases, SAW propagation becomes predominantly confined to the upper surface, with coherence of vibrational modes diminishing in multilayer structures. These findings suggest MXene terminations and layer stacking are crucial parameters for controlling SAW behavior, offering promising avenues for novel acoustic wave device applications.

2-dimensional systems↗
DOE OSTI2020

Observation of Magnon Polarization

We measure the mode-resolved direction of the precessional motion of the magnetic order, i.e.,magnon polarization, via the chiral term of inelastic polarized neutron scattering spectra. The magnon polarization is a unique and unambiguous signature of magnets and is important in spintronics, affecting thermodynamic properties such as the magnitude and sign of the spin Seebeck effect. However, it has never been directly measured in any material until this work. The observation of both signs of magnon polarization in Y 3 Fe 5 O 12 also gives direct proof of its ferrimagnetic nature. The experiments agree very well with atomistic simulations of the scattering cross section.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Ultrafast Neuromorphic Dynamics Using Hidden Phases in the Prototype of Relaxor Ferroelectrics

Materials possessing multiple states are promising to emulate synaptic and neuronic behaviors. Their operation frequency, typically in or below the GHz range, however, limits the speed of neuromorphic computing. Ultrafast THz electric field excitation has been employed to induce nonequilibrium states of matter, called hidden phases in oxides. One may wonder if there are systems for which THz pulses can generate neuronic and synaptic behavior, via the creation of hidden phases. Using atomistic simulations, we discover that relaxor ferroelectrics can emulate all the key neuronic and memristive synaptic features. Their occurrence originates from the activation of many hidden phases of polarization order, resulting from the response of nanoregions to THz pulses. We find such phases further possess different dielectric constants, which is also promising for memcapacitor devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Stability and Mobility of Disconnections in Solute Atmospheres: Insights from Interfacial Defect Diagrams

This Letter explores the stability of disconnections (step-dislocation defects) at grain boundaries in binary alloys. We introduce interfacial defect diagrams, derived from atomistic simulations and segregation theory, to predict the stability of disconnections in the temperature-solute concentration phase space and relate it to governing segregation mechanisms. These diagrams reveal multiple stability regimes influenced by solute-induced clustering and pinning effects impacting the thermal migration of disconnections and offering insights into their thermodynamics and kinetic properties.

Crystal structure↗
DOE OSTI2022

Predicting the location of shear band initiation in a metallic glass

We report atomistic simulation results which indicate that the location of shear banding in a metallic glass (MG) can be ascertained with reasonably high accuracy solely from the undeformed static structure. Correlation is observed between the location of the initiation of shear bands in a simulated MG and the initial distribution of the density of fertile sites (DFS) for stress-driven shear transformations identified a priori based on a deep learning model devised in our recent work. In addition, we demonstrated that one can judge whether a glass is brittle or ductile solely based upon its initial DFS distribution. These validate that shear bands in MG arise from nonlinear instabilities and that the as-quenched glass structure contains inhomogeneities that influence these instabilities. In this study, we also reveal an important subtlety regarding the nondeterministic nature of athermal quasistatic shear simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Geometrically necessary dislocation fingerprints of dislocation loop absorption at grain boundaries

Here we present a numerical methodology to compute the Nye-tensor fingerprints of dislocation loop absorption at grain boundaries (GBs) for comparison with TEM observations of irradiated polycrystals. Our approach links atomistic simulations of self-interstitial atom (SIA) prismatic loops gliding toward and interacting with GBs in body-centered cubic iron with experimentally extracted geometrically necessary dislocation (GND) maps to facilitate the interpretation of damage processes. The Nye-tensor analysis is strongly mesh-size dependent—corresponding to resolution-dependent TEM observations. The method computes GND fingerprints from discretized dislocation line segments extracted from molecular dynamics simulations of dislocation loops being absorbed at a GB. Specifically, we perform MD simulation of prismatic loops of two diameters and monitor the three stages of the absorption process: loop glide, the partial, and full absorption of the loops at a [1 0 0] symmetric tilt GB. These methods provide a framework for future investigations of the nature of defect absorption by grain boundaries under irradiation conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Impurity induced confinement effects in size-separated Mn-doped CsPbCl 3 nanocrystals

Beyond quantum confinement, impurity doping of semiconductor nanocrystals (NCs) offers a degree of control over their optical and electronic properties, which are of interest for potential applications. Manganese (Mn)-doped CsPbCl 3 NCs, for example, show synergistic effects in the visible, with large enhancements in both blue (exciton) and red (dopant) emission over a narrow range of dopant concentration. Although Mn concentration is the primary parameter, NC size offers an additional degree of control over the number of dopants per NC. Size-resolved CsPbCl 3 NCs prepared in the limit of strong Mn doping highlight the emergence of defective NCs with deviations from anticipated confinement trends. In conclusion, the transition correlates with a redshift and increase in the amplitude of dopant emission, and we discuss these observations in the context of atomistic simulations of Ruddlesden-Popper defects in CsPbCl 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2025

Prediction of defect properties in concentrated solid solutions using a Langmuir-like model

The alleged existence of sluggish diffusion in high-entropy alloys has drawn controversy. In high-entropy alloys and, in general, in all solids, transport properties are controlled by point defect concentration, which must be known before performing atomistic simulations to compute transport coefficients. In this work, we present a general Langmuir-like model for defect concentration in an arbitrarily complex solid solution and apply this model to generate expressions for concentrations of vacancies and small interstitial atoms. We then calculate the vacancy concentration as a function of temperature in the equiatomic CoNiCrFeMn and FeAl alloys with modified embedded-atom-method potentials for various chemical orderings, showing there is no clear correlation between vacancy thermodynamics and chemical ordering in the CoNiCrFeMn alloy, but clear systematic patterns for FeAl. We believe this is due to the high stability of disordered, random, and ordered intermetallic phases, respectively, in the CoNiCrFeMn and FeAl systems. Finally, this work provides future avenues to the prediction of thermal interstitials and vacancies in solid solutions, which is necessary for models of nonequilibrium behavior of solid solutions.

composition↗
DOE OSTI2025

Skyrmion-skyrmionium phase separation and laning transitions via spin-orbit torque currents

Many driven binary systems can exhibit laning transitions when the two species have different mobilities, such as colloidal particles with opposite charges in electric fields. Another example is pedestrian or active-matter systems, where particles moving in opposite directions form a phase-separated state that enhances the overall mobility. In this work, we use atomistic simulations to demonstrate that mixtures of skyrmions and skyrmioniums also exhibit pattern formation and laning transitions. Skyrmions move more slowly and at a finite skyrmion Hall angle compared to skyrmioniums, which move faster and without a skyrmion Hall effect. At low drives, the system forms a partially jammed phase where the skyrmioniums are dragged by the surrounding skyrmions, resulting in a finite angle of motion for the skyrmioniums. At higher drives, the system transitions into a laned state, but unlike colloidal systems, the lanes in the skyrmion-skyrmionium mixture are tilted relative to the driving direction due to the intrinsic skyrmion Hall angle. In the laned state, the skyrmionium angle of motion is reversed when it aligns with the tilted lane structure. At even higher drives, the skyrmioniums collapse into skyrmions. Below a critical skyrmion density, both textures can move independently with few collisions, but above this density, the laning state disappears entirely, and the system transitions to a skyrmion-only state. We map out the velocity and Hall responses of the different textures and identify three distinct phases: partially jammed, laned, and skyrmion-only moving crystal states. In conclusion, we compare our results to recent observations of tilted laning phases in pedestrian flows, where chiral symmetry breaking in the particle interactions leads to similar behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Identifying the microstructural features associated with void nucleation during elevated–temperature deformation of copper

The microstructural-scale mechanisms that produce cracks in metals during deformation at elevated temperatures are relevant to applications that involve thermal exposure. Prior studies of cavitation during high-temperature deformation, for example, creep, suffered from an inability to directly observe the microstructural evolution that occurs during deformation and leads to void nucleation. Here the current study takes advantage of modern high-speed electron backscatter diffraction (EBSD) detectors to observe cavitation in oxygen-free, high-conductivity copper in situ during deformation at 300°C. Most voids formed at the triple junction between a twin boundary and a high-angle grain boundary (HAGB). This finding does not contradict previous studies that suggested that twins are resistant to cracking—it reveals that cracks in HAGBs originate at twin/HAGB triple junctions and that cracks preferentially grow along HAGBs rather than the accompanying twins. Atomistic simulations explored the origins of this observation and suggest that twin/HAGB triple junctions are microstructural weak points.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Inversion, chemical complexity, and interstitial transport in spinels

Abstract Spinels with the generic chemical formula AB 2 O 4 have potential applications in nuclear energy and batteries. In both cases, their functionality is related to mass transport through the crystal. Here, using long‐time atomistic simulations, we examine the impact of the cation structure on interstitial transport in two spinel chemistries, inverse MgGa 2 O 4 and double MgAlGaO 4 . We emphasize two aspects of the transport properties: the unit mechanisms that are described by individual barriers, for which we introduce pole‐figure‐like plots, and the aggregate behavior of those unit mechanisms. Compared to previous work on normal spinels, we find that inversion significantly reduces the rate of interstitial transport in these structures and has an impact on the stability of defects as they move through the lattice. In particular, B cation interstitials are found to be kinetically stable only in the inverse MgGa 2 O 4 . These results provide new insight into relationship between structure, chemistry, and transport in spinels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗