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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 OSTI2024

Distinct Composition‐Dependent Topological Hall Effect in Mn 2‐x Zn x Sb

Abstract Spintronics, an evolving interdisciplinary field at the intersection of magnetism and electronics, explores innovative applications of electron charge and spin properties for advanced electronic devices. The topological Hall effect (THE), a key component in spintronics, has gained significance due to emerging theories surrounding noncoplanar chiral spin textures. This study focuses on Mn 2‐x Zn x Sb, a material crystalizing in centrosymmetric space group with rich magnetic phases tunable by Zn contents. Through comprehensive magnetic and transport characterizations, we found that the high‐Zn ( x > 0.6) samples display THE which is enhanced with decreasing temperature, while THE in the low‐Zn ( x < 0.6) samples show an opposite trend. The coexistence of those distinct temperature dependencies for THE suggests very different magnetic interactions/structures for different compositions and underscores the strong coupling between magnetism and transport in Mn 2‐x Zn x Sb. The findings contribute to understanding topological magnetism in centrosymmetric tetragonal lattices, establishing Mn 2‐x Zn x Sb as a unique platform for exploring tunable transport effects and opening avenues for further exploration in the realm of spintronics.

Nabi, Md Rafique Un↗
DOE OSTI2022

Maximum strength and dislocation patterning in multi–principal element alloys

Multi–principal element alloys (MPEAs) containing three or more components in high concentrations render a tunable chemical short-range order (SRO). Leveraging large-scale atomistic simulations, we probe the limit of Hall-Petch strengthening and deformation mechanisms in a model CrCoNi alloy and unravel chemical ordering effects. The presence of SRO appreciably increases the maximum strength and lowers the propensity for faulting and structure transformation, accompanied by intensification of planar slip and strain localization. Deformation grains exhibit notably different microstructures and dislocation patterns that prominently depend on their crystallographic orientation and the number of active slip planes. Grain of single-planar slip attains the highest volume fraction of deformation-induced structure transformation, and grain with double-slip planes develops the densest dislocation network. These results advancing the fundamental understanding of deformation mechanisms and dislocation patterning in MPEAs suggest a mechanistic strategy for tuning mechanical behavior through simultaneously tailoring grain texture and local chemical order.

36 MATERIALS SCIENCE↗
DOE OSTI2023

MOFX-DB: An Online Database of Computational Adsorption Data for Nanoporous Materials

Machine learning and data mining coupled with molecular modeling have become powerful tools for materials discovery. Metal-organic frameworks (MOFs) are a rich area for this due to their modular construction and numerous applications. Here, we make data from several previous large-scale studies in MOFs and zeolites from our groups (and new data for N 2 and Ar adsorption in MOFs) easily accessible in one place. The database includes over 3 million simulated adsorption data points for H 2 , CH 4 , CO 2 , Xe, Kr, Ar, and N 2 in over 160 000 MOFs and zeolites, textural properties like pore sizes and surface areas, and the structure file for each material. We include metadata about the Monte Carlo simulations to enable reproducibility. The database is searchable by MOF properties, and the data are stored in a standardized JSON format that that is interoperable with the NIST adsorption database. We also identify several MOFs that meet high performance targets for multiple applications, such as high storage capacity for both hydrogen and methane or high CO 2 capacity plus good Xe/Kr selectivity. Here, by providing this data publicly, we hope to facilitate machine learning studies on these materials, leading to new insights on adsorption in MOFs and zeolites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Surface and subsurface characterization of laser-interference structured Ti6Al4V

Ti6Al4V specimens were exposed to high-energy laser pulses of 1.24 J/cm 2 fluences per pulse using a two-beam optical configuration to attain laser-interference. In addition to the formation of periodic surface textures by laser-interference, scanning electron microscope (SEM) images demonstrated several microstructural changes on the surface processed. Moreover, the surface and subsurface of Ti6Al4V specimens were characterized for the as-received and laser-interference processed conditions using x-ray photoelectron spectroscopy (XPS) and electron energy dispersive spectroscopy (EDS). The XPS data showed that this laser technique is effective at removal of surface contaminants for Ti6Al4V. The XPS analysis also revealed the formation of an oxy-nitride layer on the laser treated material. Finally, the microstructure analysis indicates that grain refinement, dendrite and twin structures were found near the surface due to laser processing.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Investigation of topologically trivial and non-trivial spin textures and their relationships with the topological Hall effect

This proposal has two main goals: (1) to investigate ways to create a variety of spin textures, both topologically trivial and non-trivial, and (2) to establish the relationships between the created spin textures and the topological Hall effect (THE) signal. The approach is achieved by utilizing the van der Waals (vdW) two-dimensional (2D) magnetic materials, such as CrX 3 (X=I, Br, and Cl) and Fe 3 GeTe 2 , transferred onto various substrates with different interactions to create a wide range of spin textures; and utilize Spin helical system, such as Eu metal, and the impact of the thickness.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Engineering grain boundary anisotropy to elucidate grain growth behavior in alumina

Current grain growth models have evolved to account for the relationship between grain boundary energy/mobility anisotropy and the five degrees of grain boundary character. However, the role of grain boundary networks on overall growth kinetics remains poorly understood. To experimentally investigate this problem, a highly textured Al 2 O 3 was fabricated by colloidal casting in a strong magnetic field to engineer a unique spatial distribution of grain boundary character. Microstructural evolution was quantified and compared to an untextured sample. From this comparison, a prevalence of (0001)/(0001) terminated grain boundaries with anisotropic networks were identified in the textured sample. These boundaries and their networks were found to be driving grain growth at a faster rate than predicted by models. These findings will allow better modelling of grain growth in real systems by experimentally exploring the impact thereon of grain boundary plane anisotropy and relative energy/mobility differences between neighboring boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Temperature-Dependent Mechanical Anisotropy in Textured Zircaloy Cladding

This work evaluates deformation activity in textured zircaloy-4 cladding with the aim of elucidating the mechanisms that govern mechanical behavior across a temperature range anticipated in reactor service. In particular, the dependence of mechanical anisotropy on temperature and stress state (ratio of applied stresses) is examined via uniaxial and biaxial tensile experiments at room temperature and 400 °C. The mechanical behavior was interpreted based on micro-texture and dominant slip system activity. Thermal activation of basal systems is found as a key mechanism affecting mechanical behavior across the temperature range. The biaxial stress states produce resolved shear stresses contrasting to uniaxial stress states. As a result, mechanical testing and implications for reactor pellet-cladding mechanical interaction stress conditions are discussed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Crystallization by Amorphous Particle Attachment: On the Evolution of Texture

Abstract Crystallization by particle attachment (CPA) is a gradual process where each step has its own thermodynamic and kinetic constrains defining a unique pathway of crystal growth. An important example is biomineralization of calcium carbonate through amorphous precursors that are morphed into shapes and textural patterns that cannot be envisioned by the classical monomer‐by‐monomer approach. Here, a mechanistic link between the collective kinetics of mineral deposition and the emergence of crystallographic texture is established. Using the prismatic ultrastructure in bivalve shells as a model, a fundamental leap is made in the ability to analytically describe the evolution of form and texture of biological mineralized tissues and to design the structure and crystallographic properties of synthetic materials formed by CPA.

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

Microstructure of Methylammonium Lead iodide Perovskite Thin Films: A Comprehensive Study of the Strain and Texture

Controlling the microstructure of hybrid halide perovskite thin films is essential for optimizing their performance in optoelectronic devices. It is well established that the strain state of the perovskite layer affects its stability. Likewise, the orientation of the perovskite lattice is a determining parameter as these materials have shown pronounced anisotropies in their physical and mechanical properties. In this work, the authors focus on the understanding of the mechanisms that govern the strain and texture observed in MAPbI 3 thin films deposited on various oxide substrates. A thorough study of the evolution of the strain of the perovskite layer upon cooling down to room temperature from the crystallization temperature (100 °C) shows an essentially relaxed behavior of the perovskite layers. This result contradicts the commonly accepted hypothesis according to which MAPbI 3 layers synthesized above ambient temperature are strained due to the large mismatch in the thermal expansion coefficients of the perovskite and its substrate. The texture in MAPbI 3 layers is investigated by means of synchrotron full-field diffraction X-ray microscopy. This technique allows the direct observation of the [hh0] and [00l]-oriented domains at the origin of the observed textures, demonstrating both their twin and ferroelastic nature. The stability of the different domain orientations is investigated by DFT calculations, illustrating the determining role of the chemical environment at the film-substrate interface. PbI 2- terminated surfaces are found to favor the [hh0] orientations while for MAI-terminated ones, both [hh0] and [00l] domains are equally stabilized. The different results constitute an important step of clarification and understanding from the perspective of controlling the microstructure of perovskite layers.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Manipulation of Magnetic Skyrmion in a 2D van der Waals Heterostructure via Both Electric and Magnetic Fields

As a promising candidate for the much-desired low power consumption spintronic devices, 2D magnetic van der Waals material also provides a versatile platform for the design and control of topological spin textures. In this work on WTe 2 /CrCl 3 bilayer van der Waals heterostructures, a complete Néel-type skyrmion–bimeron–ferromagnet phase transition is demonstrated, accompanied by the evolution of the topological number. This cyclic transition, mediated by a perpendicular magnetic field, is largely driven by the competition between the out-of-plane magnetocrystalline anisotropy and magnetic dipole–dipole interaction. In the presence of a driving current, the Néel-type skyrmion gains a higher velocity yet larger skyrmion Hall angle, in comparison to the bimeron. By incorporating a ferroelectric CuInP 2 S 6 monolayer as a substrate, writing and erasing of skyrmions may be regulated using a ferroelectric polarization. Here this work sheds light on a novel approach to the design and control of magnetic skyrmions on 2D van der Waals materials.

multiferroic↗
DOE OSTI2021

Building Neutron Scattering Infrastructure in Louisiana for Advanced Materials (Final Report)

The main objective of the Louisiana Consortium for Neutron Scattering (LaCNS) is to build a major neutron scattering infrastructure capable of treating both soft and hard materials. The goal is to create a sustainable effort having the quality, breadth, and depth necessary to produce competitive proposals including collaborative and center type proposals. Our scientific aim is to understand the role of coupling in emergent complex materials and its impact on the structure/property relationship and to explore how to tune the key couplings to guide the design of materials with the desired properties. This naturally includes building a base of users of the Spallation Neutron Source (SNS) and the High Flux Isotope Reactor (HFIR) in Louisiana; to train highly talented graduate and post-doctoral students in synthesis, neutron scattering, and simulation and modeling techniques, thereby helping to produce the next generation of scientist who use neutron scattering techniques as a crucial part of their research. The goal of our hard matter program is to understand the interplay between spin, charge, orbital, and lattice degrees of freedom in carefully selected complex materials. We have made considerable progress on number of complex systems including the oxide Sr3(Ru1-xMnx)2O7 where short-range magnetic ordering with anisotropic spin texture is initiated at the metal-insulator transition that clearly indicates a strong spin-charge coupling. Another critical area is in quantum materials. For example, in the topological semimetal BaMnSb2, we found a 3D canted antiferromagnetic Weyl semimetal with a 2D electronic structure and a nontrivial Berry phase. In addition, in the hexagonal chiral Mn1/3NbS2 system, we found soliton/soliton and soliton/antisoliton domain walls where the application of small fields or small currents can be used to control nanoscopic magnetic domains where the control of domain walls is crucially important for information storage. In addition, chemical transformation investigations were performed on the VISION instrument at Spallation Neutron Source (SNS). The soft matter effort was focused on understanding the role of non-covalent interactions on the structure and dynamics of fluid-based soft matter. One key focus was on sequence-defined (SD) amphiphilic peptoid polymers that allow encoding of molecular interactions and thereby systematic investigations of how charge directs the solution self-assembly of amphiphilic polymers in water. Another important area was on the dynamics of lipids self-assembled into membranes for exploring the permeability and mechanical using both neutron spin echo (NSE) spectroscopy and quasielastic neutron scattering (QENS) to distinguished between viscoelasticity and permeability at the molecular scale. Overall, the LaCNS project was quite successful, generating 145 publications and 245 presentations. Our graduate and post-doctoral students were well trained resulting in positions in national laboratories (Oak Ridge National Laboratory (ORNL), Argonne National Laboratory and Los Alamos National Laboratory), major research universities, and industry. We also developed a uniaxial pressure cell along with ORNL for SNS. A critical goal of this project was to establish a foundation for competing nationally in federally funded research programs. To this end, we were quite successful in generating over twenty-two federally and non-federally funded grants including awards from NSF, DOE, and DOD, and two early career awards. Equally important, we were able to secure a key major piece of instrumentation via a large ARO grant for a state-of-the-art electron microscope.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ex Situ Photoelectron Emission Microscopy of Polycrystalline Bismuth and Antimony Telluride Surfaces Exposed to Ambient Oxidation

The surfaces of textured polycrystalline N-type bismuth telluride and P-type antimony telluride materials were investigated using ex situ photoelectron emission microscopy (PEEM). PEEM enabled imaging of the work function for different oxidation times due to exposure to air across sample surfaces. The spatially averaged work function was also tracked as a function of air exposure time. N-type bismuth telluride showed an increase in the work function around grain boundaries relative to grain interiors during the early stages of air exposure-driven oxidation. At longer time exposure to air, the surface became homogenous after a ~5 nm-thick oxide formed. X-ray photoemission spectroscopy was used to correlate changes in PEEM imaging in real space and work function evolution to the progressive growth of an oxide layer. The observed work function contrast is consistent with the pinning of electronic surface states due to the defects at a grain boundary.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Long-range magnetic order induced surface state in GdBi and DyBi

The recent discovery of unconventional surface-state pairs, which give rise to Fermi arcs and spin textures, in antiferromagnetically ordered rare-earth monopnictides attracted the interest in these materials. Here, we use angle-resolved photoemission spectroscopy measurements in conjunction with density functional theory calculations to investigate the evolution of the electronic structure of GdBi and DyBi. We find that new surface states, including a Dirac cone, emerge in the antiferromagnetic (AFM) state. However, they are located along a direction in momentum space that is different than what was found in NdSb, NdBi, and CeBi. The observed changes in the electronic structure are consistent with the presence of AFM-II-A type order.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Validating the Funnel, Filter Paper, and Drainage Method for Maximum Water Holding Capacity Over a Wide Range of Soil Textures

The data provided includes the results of maximum water holding capacity using the funnel, filter paper, and drainage (FFPD) method, as well as soil water retention curves generated from the water desorption method (via pressure cells) for a full range of soil textures. It will also include data from sensitivity trials to test readily available materials and varying conditions the FFPD method could be expanded to use for more accessibility to community scientists. The format will be in data tables.

Nelson, Jessica↗
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 OSTI2023

The evolution of grain boundary energy in textured and untextured Ca–doped alumina during grain growth

The role of anisotropic grain boundary energy in grain growth is investigated using textured microstructures that contain a high proportion of special grain boundaries. Textured and untextured Ca–doped alumina was prepared by slip casting inside and outside a high magnetic field, respectively. At 1600°C, the textured microstructure exhibits faster growth than the untextured microstructure and its population of low–angle boundaries increases. Atomic force microscopy (AFM) is employed to measure the geometry of thermal grooves to assess the relative grain boundary energy of these systems before and after growth. In the textured microstructure, the grain boundary energy distribution narrows and shifts to a lower average energy. Conversely, the energy distribution broadens for the untextured microstructure as it grows and exhibits abnormal grain growth. Further analysis of the boundary networks neighboring abnormal grains reveals an energy incentive that facilitates their growth. These results suggest that coarsening is not the only dominant grain growth mechanism and that the system can lower its energy effectively by replacing high energy boundaries with those of low energy. The faster growth of lower energy boundaries suggests that isotropic simulations do not adequately account for anisotropic grain growth mechanisms or anisotropic mobility.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Large spin splittings due to the orbital degree of freedom and spin textures in a ferroelectric nitride perovskite

First-principles simulations are conducted to predict that ferroelectric nitride perovskite LaWN 3 not only exhibits large spin splittings (2.7 eV Å) but also possesses unique spin textures for some of its conduction levels. Such spin splittings around the Γ and L points cannot be interpreted as a typical mixture of Rashba or Dresselhaus configurations but rather require the development of four-band $\textit{k ∙ p}$ models with high-order terms. We further identify that, for some bands, spin splittings can be greatly contributed by the pure orbital degree of freedom (PODF), a unique character of our four-band Hamiltonian compared to the traditional two-band version. The concept of PODF-enhanced spin splittings paves a way for designing materials with large spin splittings. Moreover, the energy levels possessing such large splittings and complex spin textures can be brought close to the conduction-band minimum by applying epitaxial strain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

High performance high-power textured Mn/Cu-doped PIN-PMN-PT ceramics

Piezoelectric ceramics with combinatory soft and hard characteristics are highly desired for high-power applications. However, it remains grand challenge to achieve simultaneous presence of hard (e.g. high coercive field, E c ; high mechanical quality factor, Q m ) and soft (e.g. high piezoelectric constant, d; high electromechanical coupling factor, k) piezoelectric properties in piezoelectric ceramics since the mechanism controlling the hard behavior (pinned domain walls) will significantly reduce the soft behavior. Here, we address this grand challenge and demonstrate <001> textured MnO 2 and CuO co-doped Pb(In 1/2 Nb 1/2 )O 3- Pb(Mg 1/3 Nb 2/3 )O 3- PbTiO 3 (PIN-PMN-PT) ceramics exhibiting ultrahigh combined soft and hard piezoelectric properties (d 33 = 713 pC N –1 , k 31 = 0.52, Q m ≈950, E c = 9.6 kV cm –1 , tan δ = 0.45%). The outstanding electromechanical properties are explained by considering composition/phase selection, crystallographic anisotropy and defect engineering. Phase-field model in conjunction with high resolution electron microscopy and diffraction techniques is utilized to delineate the contributions arising from intrinsic piezoelectric response, domain dynamics, and local structural heterogeneity. Furthermore, these results will have significant impact in the development of high-power transducers and actuators.

36 MATERIALS SCIENCE↗