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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Bragg Coherent Imaging of Fluctuating Domains

This review presents two examples of domain dynamics in crystalline solid state samples which were imaged recently with synchrotron X-rays by Bragg Coherent Diffraction methods. Domains are associated with sub-atomic phase shifts in the structure which are revealed by the strong phase contrast associated with Bragg diffraction. At low temperatures, La2-xSrxNiO4 has an antiferromagnetic spin-ordered phase with correlation lengths of 200 nm; its domains are imaged with magnetic Bragg Ptychography to visualize their slow fluctuations. Hydrothermally synthesized nanocrystalline BaTiO3 is found to be made up of ~50 nm domains using Bragg Coherent Diffraction Imaging; electric field induced movement of its internal domain walls is a likely explanation of the nano-material's anomalously large dielectric constant, which is used in the manufacture of multilayer ceramic capacitors

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Deep reinforcement learning for predicting kinetic pathways to surface reconstruction in a ternary alloy

Abstract The majority of computational catalyst design focuses on the screening of material components and alloy composition to optimize selectivity and activity for a given reaction. However, predicting the metastability of the alloy catalyst surface at realistic operating conditions requires an extensive sampling of possible surface reconstructions and their associated kinetic pathways. We present CatGym, a deep reinforcement learning (DRL) environment for predicting the thermal surface reconstruction pathways and their associated kinetic barriers in crystalline solids under reaction conditions. The DRL agent iteratively changes the positions of atoms in the near-surface region to generate kinetic pathways to accessible local minima involving changes in the surface compositions. We showcase our agent by predicting the surface reconstruction pathways of a ternary Ni 3 Pd 3 Au 2 (111) alloy catalyst. Our results show that the DRL agent can not only explore more diverse surface compositions than the conventional minima hopping method, but also generate the kinetic surface reconstruction pathways. We further demonstrate that the kinetic pathway to a global minimum energy surface composition and its associated transition state predicted by our agent is in good agreement with the minimum energy path predicted by nudged elastic band calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Temperature-dependent electronic structure in a higher-order topological insulator candidate EuIn 2 As 2

Higher-order topological insulators (HOTIs) have enticed enormous research interests owing to their novelty in supporting gapless states along the hinges of a crystal. Despite several theoretical predictions, enough experimental confirmation of the HOTI state in crystalline solids is still lacking. Here, it is shown that interplay between topology and magnetism can give rise to various magnetic topological states, including HOTI and axion insulator states. Here, using high-resolution angle-resolved photoemission spectroscopy combined with the first-principles calculations, we report a systematic study of the electronic structure and its evolution across the magnetic phase transition in EuIn 2 As 2 which possesses an antiferromagnetic ground state below 16 K. Antiferromagnetic EuIn 2 As 2 has been predicted to host both the axion insulator and the HOTI states.We directly observe the linearly dispersing holelike bands crossing the Fermi level and the change in their dispersion across the magnetic phase transition. Our paper points to EuIn 2 As 2 as being a promising material for the exploration of interplay between topology and magnetism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Understanding electronic peculiarities in tetragonal FeSe as local structural symmetry breaking

Traditional band theory of perfect crystalline solids often uses as input the structure deduced from diffraction experiments; when modeled by the minimal unit cell this often produces a spatially averaged model. The present study illustrates that this is not always a safe practice unless one examines if the intrinsic bonding mechanism is capable of benefiting from the formation of a distribution of lower symmetry local environments that differ from the macroscopically averaged structure. This can happen either due to positional or to magnetic symmetry breaking. By removing the constraint of a small crystallographic cell, the energy minimization in the density functional theory finds atomic and spin symmetry breaking, not evident in conventional diffraction experiments but being found by local probes such as atomic pair distribution function analysis. Here in this paper we report that large atomic and electronic anomalies in bulk tetragonal FeSe emerge from the existence of distributions of local positional and magnetic moment motifs. The found symmetry-broken motifs obtained by minimization of the internal energy represent what chemical bonding in the tetragonal phase prefers as intrinsic energy lowering (stabilizing) static distortions. This explains observations of band renormalization, predicts orbital order and enhanced nematicity, and provides unprecedented close agreement with spectral function measured by photoemission and local atomic environment revealed by the pair distribution function. While the symmetry-restricted strong correlation approach has been argued previously to be the exclusive theory needed for describing the main peculiarities of FeSe, we show here that the symmetry-broken mean-field approach addresses numerous aspects of the problem, provides intuitive insight into the electronic structure, and opens the door for large-scale mean-field calculations for similar d -electron quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Empty perovskites as Coulomb floppy networks: Entropic elasticity and negative thermal expansion

Floppy networks (FNs) provide valuable insight into the origin of anomalous mechanical and thermal properties in soft matter systems, from polymers, rubber, and biomolecules to glasses and granular materials. Here, we use the same FN concept to construct a quantitative microscopic theory of empty perovskites, a family of crystals with ReO 3 structure, which exhibit a number of unusual properties. One remarkable example is ScF 3 , which shows a near-zero-temperature structural instability and large negative thermal expansion (NTE). Furthermore, we trace these effects to an FN-like crystalline architecture formed by strong nearest-neighbor bonds, which is stabilized by net electrostatic repulsion that plays a role similar to osmotic pressure in polymeric gels. NTE in these crystalline solids, which we conceptualize as Coulomb floppy networks, emerges from the tension effect of Coulomb repulsion combined with the FN's entropic elasticity and has the same physical origin as in gels and rubber. Our theory provides an accurate, quantitative description of phonons, thermal expansion, compressibility, and structural phase diagram, all in excellent agreement with experiments. The entropic stabilization of critical soft modes, which play only a secondary role in NTE, explains the observed phase diagram. Significant entropic elasticity resolves the puzzle of a marked, ≈50% discrepancy between the experimentally observed bulk modulus and ab initio calculations. The Coulomb FN approach is potentially applicable to other important materials with markedly covalent bonds, from perovskite oxides to iron chalcogenides, whose anomalous vibrational and structural properties are still poorly understood.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Electronic transport and thermoelectricity in the selenospinel Cu 6—x Fe 4+x Sn 12 Se 32

Here, we report a study of selenospinel Cu 6—x Fe 4+x Sn 12 Se 32 (x = 0, 1, 2) single crystals, which crystallize in a cubic structure with the F$d$$\overline{3}$$m$ space group, and show typical semiconducting behavior. The large discrepancy between the activation energy for electrical conductivity E ρ (32.3–69.8 meV), and for thermopower E S (3.2–11.5 meV), indicates a polaronic transport mechanism between 350 and 50 K. With decreasing temperature, it evolves into variable-range hopping conduction. Furthermore, the heat capacity shows a hump around 25(5) K and diverges from the Debye T 3 law at low temperatures, indicating the observation of structural glassy features in these crystalline solids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Charge carrier coupling to the soft phonon mode in a ferroelectric semiconductor

Many crystalline solids possess strongly anharmonic “soft” phonon modes characterized by diminishing frequency as temperature approaches a critical point associated with a symmetry breaking phase transition. While electron–soft phonon coupling can introduce unique scattering channels for charge carriers in ferroelectrics, recent studies on the nonferroelectric lead halide perovskites have also suggested the central role of anharmonic phonons bearing resemblance to soft modes in charge carrier screening. Here we apply coherent phonon spectroscopy to directly study electron coupling to the soft transverse optical phonon mode in a ferroelectric semiconductor SbSI. Photogenerated charge carriers in SbSI are found to be exceptionally long lived and are associated with a transient electro-optical effect that can be explained by interactions between charge carriers and thermally stimulated soft phonon excitations. Furthermore, these results provide strong evidence for the role of electron–soft phonon coupling in the efficient screening of charge carriers and in reducing charge recombination rates, both desirable properties for optoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Emergence of liquid following laser melting of gold thin films

X-ray structural science is undergoing a revolution driven by the emergence of X-ray Free-electron Laser (XFEL) facilities. The structures of crystalline solids can now be studied on the picosecond time scale relevant to phonons, atomic vibrations which travel at acoustic velocities. In the work presented here, X-ray diffuse scattering is employed to characterize the time dependence of the liquid phase emerging from femtosecond laser-induced melting of polycrystalline gold thin films using an XFEL. In a previous analysis of Bragg peak profiles, we showed the supersonic disappearance of the solid phase and presented a model of pumped hot electrons carrying energy from the gold surface to scatter at internal grain boundaries. This generates melt fronts propagating relatively slowly into the crystal grains. By conversion of diffuse scattering to a partial X-ray pair distribution function, we demonstrate that it has the characteristic shape obtained by Fourier transformation of the measured F ( Q ). The diffuse signal fraction increases with a characteristic rise-time of 13 ps, roughly independent of the incident pump fluence and consequent final liquid fraction. This suggests the role of further melt-front nucleation processes beyond grain boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Situating the Vector Density Approach Among Contemporary Continuum Theories of Dislocation Dynamics

Abstract For the past century, dislocations have been understood to be the carriers of plastic deformation in crystalline solids. However, their collective behavior is still poorly understood. Progress in understanding the collective behavior of dislocations has primarily come in one of two modes: the simulation of systems of interacting discrete dislocations and the treatment of density measures of varying complexity that are considered as continuum fields. A summary of contemporary models of continuum dislocation dynamics is presented. These include, in order of complexity, the two-dimensional statistical theory of dislocations, the field dislocation mechanics treating the total Kröner–Nye tensor, vector density approaches that treat geometrically necessary dislocations on each slip system of a crystal, and high-order theories that examine the effect of dislocation curvature and distribution over orientation. Each of theories contain common themes, including statistical closure of the kinetic dislocation transport equations and treatment of dislocation reactions such as junction formation. An emphasis is placed on how these common themes rely on closure relations obtained by analysis of discrete dislocation dynamics experiments. The outlook of these various continuum theories of dislocation motion is then discussed.

Engineering↗
DOE OSTI2025

PyPTkinetics

This basic research code computes the time-dependent phase transition between two solid crystalline phases under dynamic conditions.

Blaschke, Daniel N.↗
DOE OSTI2021

Slip-free multiplication and complexity of dislocation networks in FCC metals

Abstract During plastic deformation of crystalline solids, intricate networks of dislocation lines form and evolve. To capture dislocation density evolution, prominent theories of crystal plasticity assume that 1) multiplication is driven by slip in active slip systems and 2) pair-wise slip system interactions dominate network evolution. In this work, we analyze a massive database of over 100 discrete dislocation dynamics simulations (with cross-slip suppressed), and our findings bring both of these assumptions into question. We demonstrate that dislocation multiplication is commonly observed on slip systems with no applied stress and no plastic strain rate, a phenomenon we refer to as slip-free multiplication. We show that while the formation of glissile junctions provides one mechanism for slip-free multiplication, additional mechanisms which account for the influence of coplanar interactions are needed to fully explain the observations. Unlike glissile junction formation which results from a binary reaction between a pair of slip systems, these new multiplication mechanisms require higher order reactions that lead to complex network configurations. While these complex configurations have not been given much attention previously, they account for about 50% of the line intersections in our database.

36 MATERIALS SCIENCE↗
DOE OSTI2025

All-optical control of charge-trapping defects in rare-earth doped oxides

Abstract Charge-trapping defects in crystalline solids play important roles in applications ranging from microelectronics, optical storage, sensing and quantum technologies. On one hand, depleting trapped charges in the host matrix reduces charge noise and enhances coherence of solid-state quantum emitters. On the other hand, stable charge traps can enable high-density optical storage systems. Here we report all-optical control of charge-trapping defects via optical charge trapping (OCT) spectroscopy of a rare-earth ion doped oxide (Y 2 O 3 ). Charge trapping is realized by low intensity optical excitation in the 200–375 nm range. Charge detrapping or depletion is carried out by optically stimulated luminescence (OSL) under 532 nm stimulation. Using a Pr-doped Y 2 O 3 polycrystalline ceramic host matrix, we observe charging pathways via the inter-band optical absorption of Y 2 O 3 and via the 4f-5d transitions of Pr 3+ . We demonstrate effective control of the density of trapped charges within the Y 2 O 3 matrix at ambient environment. These results point to a viable method for controlling the local charge environment in rare-earth doped crystals via all-optical means, and pave the way for further development of efficient optical storage technologies with ultrahigh storage capacity, as well as for the localized control of quantum coherence in rare-earth doped solids.

França, Leonardo V. S. [Pritzker School of Molecul↗
DOE OSTI2026

Thermodynamics of grain-boundary phases

The past decade has seen a significant increase in research efforts aimed at understanding the thermodynamics of low-dimensional phases existing in many materials systems, ranging from two-dimensional materials to core regions of extended defects in crystalline solids. We review the current status of theoretical, computational, and experimental research on the “defect phases,” focusing on grain boundaries (GBs) in elemental and multicomponent polycrystalline materials. After reviewing the generalized concept of a phase of any dimensionality, we discuss recent progress in atomistic computer simulations of GB phase transformations and phase coexistences, including the observation of one-dimensional defects separating GB phases (defects in defects). Computational predictions compare well with experimental observations of multiple GB phases and segregation-induced phase transformations. An intriguing open question of GB thermodynamics is whether the GB free energy can be driven to a zero value by increasing solute segregation. We review recent efforts to understand this ultimate thermodynamic stabilization of GB phases and the possible polycrystalline microstructures that may arise. An outlook for future research in the field is discussed.

Materials science↗
DOE OSTI2021

Elastic interaction-induced anisotropic growth of dislocation loop arrays

The elastic interactions and reactions of dislocations lead to the formation of complex dislocation substructures, which is critical to the strain hardening and fatigue failure. Phase field dislocation dynamics simulations are conducted as a first step to understand the elastic interactions between dislocation loops. When the interloop spacing is small, the elastic interactions with neighboring loops become strong, rendering the edge segments strongly pinned, while allowing for the screw segments to propagate more easily. The interactions are found to result in an anisotropic stress distribution around the dislocation loops, leading to the formation of arrays of long, straight edge dislocations that could act as barriers to subsequent slip. Furthermore, the effect of initial loop size and applied strain rate on the elastic interaction-induced anisotropic pinning effect is investigated and discussed. Furthermore, the results are important for coarse-graining dislocation substructures formation into continuum level models of deformation in crystalline solids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Characterization Techniques Lecture Series: X-Ray Diffraction, A Summary of LANL's Materials Capabilities in MPA-11 [Slides]

This presentation provides an overview on X-Ray Diffraction (XRD) to cover background, fundamentals, limitations, best practices, applications, analysis, software, and resources. To summarize: XRD is a great tool for characterizing solid crystalline samples. X-Rays are E-Mag radiation and generate diffraction profiles based on the phase of the sample. Diffraction patterns are unique to the phase of the sample. Powder diffraction gives us better diffraction profiles. We can obtain both qualitative and quantitative data. Analysis requires us to know a little about our sample and a lot about our diffractometer.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dancing Droplets on a Defect Line [Poster]

Liquid crystalline (LC) phases are made up of molecules or other small units that organize into mesoscale assemblies. Their order resembles that of crystalline solids, but since the molecules have some freedom to move position and direction, these assemblies also behave like liquids. Thus, highly birefringent and responsive phases with many defect (or disclination) lines can emerge. These ever fluctuating lines indicate regions of the LC where the position of the molecules disrupt the local rotational symmetry within the phase.

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

Organic Multiferroics (Final Technical Report)

The research objective of this project is to explore the unusual physical properties of molecular electronic crystal materials, comprised of two chemically and electronically distinct donor and acceptor molecules, which combine two or more properties in the same crystal lattice in a manner that is difficult or impossible to achieve in continuous inorganic crystalline solids.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Assessment of Physics Models for Phase Transition Kinetics

The time dependence of phase diagrams and how to model rate dependent transitions remains one of the key unanswered questions in physics. When a material is loaded dynamically through equilibrium phase boundaries, it is the kinetics that determines the real time expression of a phase transition. Here we report the atomic and nanosecond-scale quantification of kinetics of shock-driven phase transition in multiple materials. We uniquely make use of a both a simple shock as well as shock-and-hold loading pathways compress different crystalline solids and induce structural phase transitions below melt. Coupling shock loading with time-resolved synchrotron x-ray diffraction (DXRD), we probe the structural transformations of these solids in the short-lived high pressure and temperature states generated. The novelty and power of using DXRD for the assessment of kinetics of phase transitions lies in the ability to discover and identify new phases and to examine kinetics without prior knowledge of a material's phase diagram. Our results provide a quantified expression and a physics model of kinetics of formation of high-pressure phases under shock loading: transition incubation time, evolution, completion time and crystallization rate.

36 MATERIALS SCIENCE↗