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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Terahertz-field activation of polar skyrons

Unraveling collective modes arising from coupled degrees of freedom is crucial for understanding complex interactions in solids and developing new functionalities. Unique collective behaviors emerge when two degrees of freedom, ordered on distinct length scales, interact. Polar skyrmions, three-dimensional electric polarization textures in ferroelectric superlattices, disrupt the lattice continuity at the nanometer scale with nontrivial topology, leading to previously unexplored collective modes. Here, using terahertz-field excitation and femtosecond x-ray diffraction, we discover subterahertz collective modes, dubbed “skyrons”, which appear as swirling patterns of atomic displacements functioning as atomic-scale gearsets. The key to activating skyrons is the use of the THz field that couples primarily to skyrmion domain walls. Momentum-resolved time-domain measurements of diffuse scattering reveal an avoided crossing in the dispersion relation of skyrons. Atomistic simulations and dynamical phase-field modeling provide microscopic insights into the three-dimensional crystallographic and polarization dynamics. The amplitude and dispersion of skyrons are demonstrated to be controlled by sample temperature and electric-field bias. The discovery of skyrons and their coupling with terahertz fields opens avenues for ultrafast control of topological polar structures.

ferroelectrics↗
DOE OSTI2025

X-ray thermal diffuse scattering as a texture-robust temperature diagnostic for dynamically compressed solids

We present a model of x-ray thermal diffuse scattering (TDS) from a cubic polycrystal with an arbitrary crystallographic texture, based on the classic approach of Warren [B. E. Warren, Acta Crystallogr. 6, 803 (1953)]. We compare the predictions of our model with femtosecond x-ray diffraction patterns gathered from ambient and dynamically compressed rolled copper foils obtained at the High Energy Density instrument of the European X-Ray Free-Electron Laser facility and find that the texture-aware TDS model yields more accurate results than does the conventional powder model owed to Warren. Nevertheless, we further show: with sufficient angular detector coverage, the TDS signal is largely unchanged by sample orientation and in all cases strongly resembles the signal from a perfectly random powder; shot-to-shot fluctuations in the TDS signal resulting from grain-sampling statistics are at the percent level, in stark contrast to the fluctuations in the Bragg-peak intensities (which are over an order of magnitude greater); and TDS is largely unchanged even following texture evolution caused by compression-induced plastic deformation. We conclude that TDS is robust against texture variation, making it a flexible temperature diagnostic applicable just as well to off-the-shelf commercial foils as to ideal powders.

Crystal lattices↗
DOE OSTI2025

Spin-lattice entanglement in CoPS 3

Complex chalcogenides in the 𝑀⁢PS 3 family of materials (𝑀 =Mn, Fe, Co, and Ni) display remarkably different phase progressions depending upon the metal center orbital filling, character of the P–P linkage, and size of the van der Waals gap. There is also a stacking pattern and spin-state difference between the “lighter” and “heavier” transition-metal-containing systems that places CoPS 3 at the nexus of these activities. Despite these unique properties, this compound is underexplored. Here, we bring together Raman scattering spectroscopy and infrared absorption spectroscopy with x-ray techniques to identify a structural component to the 119 K magnetic ordering transition. With temperature-dependent Raman scattering, we discover a set of magnon-phonon pairs that engages in avoided crossings below 𝑇 Néel . Lastly, these findings point to strong spin-phonon entanglement as well as opportunities to control these effects under external stimuli.

Magnetism↗
DOE OSTI2022

Spin fluctuations in the 112-type iron-based superconductor Ca 0.82 La 0.18 Fe 0.96 Ni 0.04 As 2

Abstract We report time-of-flight inelastic neutron scattering (INS) investigations on the spin fluctuation spectrum in the 112-type iron-based superconductor (FeSC) Ca 0.82 La 0.18 Fe 0.96 Ni 0.04 As 2 (CaLa-112). In comparison to the 122-type FeSCs with a centrosymmetric tetragonal lattice structure (space group I 4 / m m m ) at room temperature and an in-plane stripe-type antiferromagnetic (AF) order at low temperature, the 112 system has a noncentrosymmetric structure (space group P 2 1 ) with additional zigzag arsenic chains between Ca/La layers and a magnetic ground state with similar wavevector Q A F but different orientations of ordered moments in the parent compounds. Our INS study clearly reveals that the in-plane dispersions and the bandwidth of spin excitations in the superconducting CaLa-112 closely resemble to those in 122 systems. While the total fluctuating moments ⟨ m 2 ⟩ ≈ 4.6 ± 0.2 μ B 2 /Fe are larger than 122 system, the dynamic correlation lengths are similar ( ξ ≈ 10 Å). These results suggest that superconductivity in iron arsenides may have a common magnetic origin under similar magnetic exchange couplings with a dual nature from local moments and itinerant electrons, despite their different magnetic patterns and lattice symmetries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Parameter development and characterization of laser powder directed energy deposition of Nb – Alloy C103 for thin wall geometries

This work focuses on the parameter development and microstructural characterization of Nb-based alloy C103 for thin wall structures produced via laser powder – directed energy deposition (LP – DED). Laser power and scanning speeds were varied as part of a design of experiments to identify adequate print parameters. Combinations were evaluated for relative density, porosity, and geometrical accuracy. A combination of a laser power of 1420 W and scanning speed of 14 mm/s resulted in a relative density >99%, exhibited a consistent weld bead profile and was used for further microstructural evaluation. A mix of optical and scanning electron microscopy (SEM) revealed small, slightly elongated grains along the edges and large epitaxial grains in the central region along the Build – Transverse view. Scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS) analysis revealed Hf rich columnar cells in the center that transition into an evenly spaced cellular structure towards the edges of the built sample. Electron backscatter diffraction (EBSD) scans show a sharp [001] texture when looking at the cross section of the sample along the build direction. The Build – Scan view revealed a zig – zag pattern that follows the back – and – forth deposition strategy that was used. Finally, microhardness measurements were taken in the as – built (AB) and stress relieved (SR) conditions to baseline preliminary mechanical properties. The AB condition exhibited a large amount of scatter in the data and averages up to 11% larger than the SR condition. The reduction in scatter upon applying the SR cycle are indicative of a large concertation of dislocations present in the AB condition.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The Surface Chemistry of Methanol on Cu 3 Pd(111): Effects of Metal Alloying and Reaction with Hydrogen

Synchrotron-based ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) was used to study the adsorption and surface chemistry of methanol on a Cu 3 Pd(111) model surface. The composition and morphological properties of the pristine Cu 3 Pd(111) substrate were analyzed using a combination of low-energy electron diffraction (LEED), scanning tunneling microscopy (STM), and low-energy ion scattering (LEIS). The results of ion scattering showed segregation of Pd toward the surface, with a Pd/Cu ratio close to 0.5, a larger value than the ratio of 0.33 expected for a Cu 3 Pd bimetallic structure. The surface of the alloy exhibited a good LEED pattern with three-fold long-range periodicities. In STM, clusters of palladium with hexagonal arrays and Pd- Pd distances of 2.7-2.8 Å were detected. Bonding to copper perturbed the electronic properties of the atoms in the Pd clusters, shifting their 4d states toward higher binding energy with respect to the Fermi level. Further, the valence band spectrum of Cu 3 Pd(111) exhibited a line shape that was very different from those displayed by Cu(111) or Pd(111). At low pressures, the adsorption of methanol on Cu 3 Pd(111) at 300 K mainly produced CH 3 O, CO and CH x species. AP-XPS showed that most Pd atoms in the surface of the Cu 3 Pd(111) alloy interacted with the decomposition products of methanol. No significant changes were observed in the core levels of copper upon the adsorption and dissociation of methanol, suggesting that the molecule mainly interacted with Pd sites of the alloy. Reaction with hydrogen led to fast removal of CH x , C and PdC x species from Cu 3 Pd(111) at moderate (< 450 K) temperatures and prevented a CH x → C transformation. If the stability of adsorbed CH 3 O is used as a descriptor for the hydrogenation of CO 2 to methanol, Cu 3 Pd should be a much better catalyst than monometallic palladium. This may be a consequence of electronic and ensemble effects in the alloy that moderate the reactivity of Pd sites.

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

Nanoscale structural correlations in a model cuprate superconductor

Understanding the extent and role of inhomogeneity is a pivotal challenge in the physics of cuprate superconductors. While it is known that structural and electronic inhomogeneity is prevalent in the cuprates, it has proven difficult to disentangle compound-specific features from universally relevant effects. Here, in this study, we combine advanced neutron and x-ray diffuse scattering with numerical modeling to obtain insight into bulk structural correlations in HgBa 2 ⁢ CuO 4+δ . This cuprate exhibits a high optimal transition temperature of nearly 100 K, pristine charge-transport behavior, and a simple average crystal structure without long-range structural instabilities, and is therefore uniquely suited for investigations of intrinsic inhomogeneity. We uncover diffuse reciprocal-space patterns that correspond to prominent nanoscale correlations of atomic displacements perpendicular to the CuO 2 planes. The real-space nature of the correlations is revealed through three-dimensional pair distribution function analysis and complementary numerical refinement. We find that relative displacements of ionic and CuO 2 layers play a crucial role, and that the structural inhomogeneity is not directly caused by the presence of conventional point defects. The observed correlations are therefore intrinsic to HgBa 2 ⁢ CuO 4+δ , and thus likely important for the physics of cuprates more broadly. It is possible that the structural correlations are closely related to the unusual superconducting fluctuations and Mott-localization in these complex oxides. As advances in scattering techniques yield increasingly comprehensive data, the experimental and analysis tools developed here for large volumes of diffuse scattering data can be expected to aid future investigations of a wide range of materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Structural Changes during the Conversion Reaction of Tungsten Oxide Electrodes with Tailored, Mesoscale Porosity

In-plane tungsten oxide nanostructures, including hexagonally patterned cylinders and holes in a matrix, were fabricated via sequential infiltration synthesis (SIS) on self-assembled block copolymer templates. Using the tailored morphology and porosity of these model electrodes with in situ grazing incidence small angle X-ray scattering, the intrinsic structural change of nanoscale active materials during the conversion reaction of WO 3 + 6Li ↔ W + 3 Li 2 O was investigated at controlled electrochemical conditions. Reversible electrode volume expansion and contraction was observed during lithiation and delithiation cycles, respectively. The potential where electrode’s thickness expansion started was ~1.6 V, which is close to thermodynamically expected one for conversion reaction of WO 3 with lithium (1.65 V). The temporal evolution of the electrode volume at constant electrode potentials revealed high overpotential for bulk lithiation and slow conversion reaction kinetics, despite the tailored porosity of the SIS electrodes. Oxide cylinders showed smaller overall electrode thickness change, likely due to unconstrained lateral volume change, as compared to a matrix with holes. On the other hand, better connectivity and guided volume change of the latter electrode morphology provided improved cycling stability. Additionally, heterogeneity in an electrode, from internal pores and density gradients, was found to aggravate the fragmentation of the electrode during conversion reaction. Insights into oxide conversion reaction kinetics and the relationship between electrode mesostructure and cycling behavior obtained from this study can help guide the more rational design of conversion electrode for high performing batteries.

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

S -matrix positivity without Lorentz invariance: a case study

We investigate the analytic structure of scattering amplitudes in theories in which Lorentz invariance is spontaneously broken. We do so by computing and studying the S-matrix for a simple example: a superfluid described by a complex scalar with quartic interactions. The computation is confined to tree-level, for there are no absolutely stable single-particle states, though the lifetime can be made long by lowering the chemical potential. For the 2 → 2 amplitude in center-of-mass configurations, not only is crossing symmetry violated, there appears a tree level branch cut for unphysical kinematics. Its appearance is a consequence of non-analyticity in the dispersion relation. The branch point defines a new scale in the problem, which scales inversely with the chemical potential. In this example, even derivatives of the forward amplitude are positive while odd derivatives are negative. This pattern can be understood in a general way in the limit of a small chemical potential, or weak Lorentz breaking.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Decoding α-MoC 1− x Nanoparticle Formation in Continuous Flow via Machine Learning

Molybdenum carbide nanoparticles (α-MoC 1−x NPs) are promising catalysts that offer noble-metal-like performance at lower cost. We report a mild continuous-flow synthesis of α-MoC 1−x NPs from Mo(CO) 6 , coupled with in-line spectroscopic monitoring and machine learning (ML)-based analysis to quantify precursor conversion and product formation in real time. A multilayer perceptron ML model was found to accurately deconvolute complex, nonlinear spectral patterns, enabling identification of a two-step reaction pathway, involving precursor conversion to an amorphous intermediate followed by intraparticle crystallization to α-MoC 1−x NPs, with the first step being rate limiting. Ex situ small angle X-ray scattering (SAXS) and X-ray diffraction (XRD) validation confirm the predicted concentration profiles and crystallization behavior. This integrated approach showcases how ML can empower insights into NP nucleation and growth, paving the way for self-driving, flow-based platforms for NP synthesis.

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

Preferred Spin Excitations in the Bilayer Iron-Based Superconductor $CaK(Fe_{0.96}Ni_{0.04})_4As_4$ with Spin-Vortex Crystal Order

Spin-orbit coupling (SOC) is a key to understand the magnetically driven superconductivity in iron-based superconductors, where both local and itinerant electrons are present and the orbital angular momentum is not completely quenched. Here, we report a neutron scattering study on the bilayer compound CaK(Fe 0.96 Ni 0.04 ) 4 As 4 with superconductivity coexisting with a noncollinear spin-vortex crystal magnetic order that preserves the tetragonal symmetry of the Fe-Fe plane. In the superconducting state, two spin resonance modes with odd and even L symmetries due to the bilayer coupling are found similar to the undoped compound CaKFe 4 As 4 but at lower energies. Polarization analysis reveals that the odd mode is c-axis polarized, and the low-energy spin anisotropy can persist to the paramagnetic phase at high temperature, which closely resembles other systems with in-plane collinear and c-axis biaxial magnetic orders. Overall, these results provide the missing piece of the puzzle on the SOC effect in iron-pnictide superconductors, and also establish a common picture of c-axis preferred magnetic excitations below T c regardless of the details of magnetic pattern or lattice symmetry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

An advanced workflow for single-particle imaging with the limited data at an X-ray free-electron laser

An improved analysis for single-particle imaging (SPI) experiments, using the limited data, is presented here. Results are based on a study of bacteriophage PR772 performed at the Atomic, Molecular and Optical Science instrument at the Linac Coherent Light Source as part of the SPI initiative. Existing methods were modified to cope with the shortcomings of the experimental data: inaccessibility of information from half of the detector and a small fraction of single hits. The general SPI analysis workflow was upgraded with the expectation-maximization based classification of diffraction patterns and mode decomposition on the final virus-structure determination step. The presented processing pipeline allowed us to determine the 3D structure of bacteriophage PR772 without symmetry constraints with a spatial resolution of 6.9 nm. The obtained resolution was limited by the scattering intensity during the experiment and the relatively small number of single hits.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

X-ray Irradiance Distribution for an Interferometer with a Curved Biprism Array

The development of interferometry-based X-ray phase contrast imaging systems that provide highly resolved X-rays with spatially-modulated intensity is enabling the full potential of X-ray optics to image phase, attenuation, and small angle scatter properties of soft tissue. In this work we present analytical formulations of a new hardware concept for X-ray phase contrast imaging wherein the phase grating is replaced with an array of Fresnel biprisms. We derive expressions for the irradiance distribution pattern of a biprism interferometer composed of a curved biprism array with multiple biprisms and multiple point sources. These expressions are used to plot fringe patterns for X-ray design parameters, including 1) size, number, and period of X-ray point sources; 2) biprism parameters of material composition, angle, number, and period; and 3) biprism array to X-ray source and detector distances. Analytical results show that the biprism interferometer provides a longitudinally-nonperiodic pattern of spatially modulated intensity different from the Talbot longitudinally-periodic pattern common in grating interferometry. The curvature of the biprism array brings a sharper longitudinal fringe pattern. Experiments are being performed to verify the analytical calculations for a biprism plastic material of SU-8 using a synchrotron source. X-ray biprism material has widely varied indexes of refraction relative to wavelength and thus the separation of the virtual sources and resulting interference fringe period also varies with X-ray wavelength. Our aim is to develop biprism interferometry imaging systems with excellent polychromatic performance that produce high-contrast fringes with spatially incoherent X-ray illumination. Biprism interferometry will potentially provide higher fringe visibility with better image quality to that of diffraction grating interferometry.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2025

Flavor patterns of fundamental particles from quantum entanglement?

The Cabibbo-Kobayashi-Maskawa (CKM) matrix, which controls flavor mixing between the three generations of quark fermions, is a key input to the standard model of particle physics. In this paper, we identify a surprising connection between quantum entanglement and the degree of quark mixing. Focusing on a specific limit of 2 → 2 quark scattering mediated by electroweak bosons, we find that the quantum entanglement generated by scattering is minimized when the CKM matrix is almost (but not exactly) diagonal, in qualitative agreement with observation. With the discovery of neutrino masses and mixings, additional angles are needed to parametrize the Pontecorvo-Maki-Nakagawa-Sakata (PMNS) matrix in the lepton sector. Applying the same logic, we find that quantum entanglement is minimized when the PMNS matrix features two large angles and a smaller one, again in qualitative agreement with observation, plus a hint for suppressed C P violation. We speculate on the (unlikely but tantalizing) possibility that minimization of quantum entanglement might be a fundamental principle that determines particle physics input parameters. Published by the American Physical Society 2025

Thaler, Jesse (ORCID:0000000224068160)↗
DOE OSTI2023

Phase-resolved terahertz nanoimaging of W Te 2 microcrystals

The terahertz (THz) electrodynamics of few-layer W⁢Te 2 is dominated by the plasmon response. However, THz surface plasmons (SPs) with long wavelengths in two-dimensional exfoliated crystals are typically confined by the lateral geometry. Direct visualization of the plasmonic standing wave patterns is challenging due to the spatial confinement and low quality factor of the SP, especially for samples that are only a few monolayers thick. Here, we resolve subtle real-space features of the plasmonic response of W⁢Te 2 by augmenting more common scattering amplitude experiments with the phase contrast accomplished within the time-domain version of THz nanoimaging. Amplitude and phase images allow us to quantitatively evaluate the evolution of the plasmonic response at cryogenic temperatures in samples with variable thickness from 3 to 12 monolayers. Further, the proposed imaging modality is universally applicable to the THz near-field nanoscopy of low-dimensional materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Evolution of microstructures in radiation fields using a coupled binary-collision Monte Carlo phase field approach

The simulation of radiation effects in materials broadly falls into two categories. At short time and length scales lies the modeling of primary radiation damage, such as point defect creation, energy deposition, and ballistic mixing. This is followed by the modeling at longer time scales of thermally activated microstructure evolution and defect reactions, such as recombination, clustering, and coarsening. The binary collision Monte Carlo method is an established, numerically efficient method for the computation of primary radiation damage. Conversely, the phase field method is a state of the art method for microstructure evolution on longer time and length scales. Here we present a concurrent coupling of these two methods, overcoming the difference between the discrete object Monte Carlo paradigm for primary radiation damage and the continuum field variable approach for microstructure evolution. The coupling is bidirectional, in which the microstructure evolution in the MOOSE finite element frame- work provides the spatial scattering data set for the charged particle trans- port and receives point defect, mass transport, and heat source terms from the simulated collision cascades that contribute to the field variable evolution. The concurrent coupling scheme is implemented in the code Magpie and demonstrated by investigating patterning for a model irradiated immiscible binary alloy. The results from the coupled binary collision Monte Carlo/phase field simulations reproduce the results of analytical models for phase separation, phase mixing, and patterning, supporting the approach and indicating its utility for modeling real materials systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High Thermoelectric Performance in 2D Sb 2 Te 3 and Bi 2 Te 3 Nanoplate Composites Enabled by Energy Carrier Filtering and Low Thermal Conductivity

Thermoelectrics are an important class of materials with great potential in alternative energy applications. In this study, two-dimensional (2D) nanoplates of the layered chalcogenides, Sb 2 Te 3 and Bi 2 Te 3 , are synthesized and composites of the two are investigated for their thermoelectric properties. The two materials, Sb 2 Te 3 and Bi 2 Te 3 , were synthesized as hexagonal, 2D nanoplates via a colloidal polyol route. The as-synthesized Sb 2 Te 3 and Bi 2 Te 3 vary drastically from one another in their lateral and vertical dimensions as revealed by scanning electron microscopy and atomic force microscopy. The single crystalline nanoplate nature is deduced by high-resolution transmission electron microscopy and selected area electron diffraction. Nanoplates have well-defined hexagonal facets as seen in the scanning and transmission electron microscopy images. The nanoplates were consolidated as an anisotropic nanostructured pellet via spark plasma sintering. Preferred orientation observed in the powder X-ray diffraction pattern and scanning electron microscopy images of the fractured pellets confirm the anisotropic structure of the nanoplates. Thermoelectric properties in the parallel and perpendicular directions were measured, revealing strong anisotropy with a significant reduction to thermal conductivity in the perpendicular direction due to increased phonon scattering at nanoplate interfaces. All compositions, except that of the 25% Bi 2 Te 3 nanoplate composite, behave as degenerate semiconductors with increasing electrical resistivity as the temperature increases. The Seebeck coefficient is also increased dramatically in the nanocomposites, the highest reaching 210 μV/K for 15% Bi 2 Te 3 . The increase in Seebeck is attributed to energy carrier filtering at the nanoplate interfaces. Overall, these enhanced thermoelectric properties lead to a drastic increase in the thermoelectric performance in the perpendicular direction, with zT ~ 1.26, for the 15% Bi 2 Te 3 nanoplate composite at 450 K.

36 MATERIALS SCIENCE↗