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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 OSTI2025

Comparative Study of Solvatomorphs of Stryker's Reagent Using MicroED and Quantum Mechanics

Abstract The atomic position of hydrogen atoms in metal hydrides has been a long‐standing structural question in inorganic chemistry given that hydride delivery is integral to diverse chemical reactions. Microcrystal electron diffraction (microED), with it's increased sensitivity toward hydrogen atoms relative to X‐ray diffraction, offers a potential path to addressing this challenge. Herein, the first microED study of Stryker's reagent is reported, resulting in the structure of a new benzene solvate. Improved accuracy for hydrogen atom positions was obtained via a quantum crystallography (QCr) approach, Hirshfeld atom refinement (HAR). Structural and topological analysis supports edge bridging hydrides in the microED structure of a THF solvate form, consistent with previous diffraction studies. Interestingly, analysis of a new benzene solvate, discovered in this study, is consistent with mixed edge‐ and face‐bridging hydrides.

Jha, Kunal K. [Division of Chemistry &amp, Chemica↗
DOE OSTI2019

Fabrication and Magnetic Characterization of CFO/NiO and CFO/NiS Heterostructures

Magnetic analysis of different magnetic bilayers and multilayers is an important step for designing next-generation multiferroic heterostructures. In this study, we have investigated the magnetic interaction at the interface in CFO/NiO hetero-structures grown by pulsed laser deposition on sapphire substrates. The thin film heterostructure samples were characterized by means of X-ray diffraction, scanning electron microscopy (SEM), energy disruptive X-ray spectroscopy (EDS), and superconducting quantum interference device (SQUID) for magnetic measurements. The XRD analysis on different samples shows the crystalline growth of the thin films. The SEM-EDS analysis provides information about structural and elemental compositions of the heterostructure films. A SQUID magnetometer was used to investigate the temperature and field-dependent magnetic properties. To better understand the magnetic properties of the thin film heterostructure samples, zero field cool (ZFC) and field cool (FC) magnetization data were analyzed. At low temperature, ferromagnetic hysteresis loop was observed. A shift in the M-H hysteresis curve was observed for the FC data from the ZFC data, which indicates the presence of exchange bias effect. In addition, we have examined the effect of antiferromagnetic NiS thin films on ferromagnetism of CFO. This study on the magnetic interaction between a ferromagnetic layer and an antiferromagnetic layer can advance the frontier for applications in spin valves, magnetic sensors, and magnetic random access memory.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Unveiling the spatial distribution of molecular coherences at conical intersections by covariance X-ray diffraction signals

Significance Monitoring the real-space motion of the electrons directly involved in ultrafast molecular dynamics is a challenging goal, hindered by the strong contributions of the remaining inactive electrons. Molecular quantum coherences can provide a direct window into elementary electronic dynamics, but they could not be separately imaged so far. Here, we demonstrate a time- and frequency-resolved X-ray diffraction technique, which can employ existing stochastic X-ray pulses to separately image the coherence contributions. The technique can selectively follow the relevant electrons involved in the ultrafast dynamics and identify the confined molecular regions covered by their motion. It enables readily feasible measurements and can be straightforwardly extended to full three-dimensional imaging via X-ray and electron diffraction.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Diffraction of Rayleigh Waves on a Compliant Inclusion in the Elastic Half Space

We consider a three-dimensional dynamical problem of diffraction of Rayleigh plane waves on a circular compliant inclusion in the elastic half space. To solve the problem, we use the method of boundary integral equations. The dynamical stress intensity factors in the vicinities of points of the contour of the inclusion are analyzed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Finite-difference time-domain methods

The finite-difference time-domain (FDTD) method is a widespread numerical tool for full-wave analysis of electromagnetic fields in complex media and for detailed geometries. Applications of the FDTD method cover a range of time and spatial scales, extending from subatomic to galactic lengths and from classical to quantum physics. Technology areas that benefit from the FDTD method include biomedicine — bioimaging, biophotonics, bioelectronics and biosensors; geophysics — remote sensing, communications, space weather hazards and geolocation; metamaterials — sub-wavelength focusing lenses, electromagnetic cloaks and continuously scanning leaky-wave antennas; optics — diffractive optical elements, photonic bandgap structures, photonic crystal waveguides and ring-resonator devices; plasmonics — plasmonic waveguides and antennas; and quantum applications — quantum devices and quantum radar. This Primer summarizes the main features of the FDTD method, along with key extensions that enable accurate solutions to be obtained for different research questions. Additionally, hardware considerations are discussed, plus examples of how to extract magnitude and phase data, Brillouin diagrams and scattering parameters from the output of an FDTD model. Furthermore, the Primer ends with a discussion of ongoing challenges and opportunities to further enhance the FDTD method for current and future applications.

42 ENGINEERING↗
DOE OSTI2018

Multi-scale study of the deformation mechanisms of thermoelectric p-type half-Heusler Hf 0.44 Zr 0.44 Ti 0.12 CoSb 0.8 Sn 0.2

Increasing the figure of merit ZT of thermoelectric (TE) alloys is a challenge that is currently attempted through various metallurgy methods, including nanostructuring and dislocation engineering. Microstructures with such a level of complexity raise questions about the mechanical reliability of these new materials. Indeed, despite the values of hardness and elastic modulus known for the clear majority of TE materials, the data on deformation mechanisms are still rare. Focusing on the nanostructured p-type half-Heusler Hf 0.44 Zr 0.44 Ti 0.12 CoSb 0.8 Sn 0.2 , our multi-scale study aims to analyze the deformation mechanisms. Experiments conducted at macro-, meso-, and micro-scale are designed to trigger and assess plasticity mechanisms. Compression testing on bulk samples subject to a confining pressure environment and temperature leads to an exclusive brittle failure. The mixed-mode failure mechanisms involve switching between intra- and inter-granular crack propagation, depending on the grain size met by the crack tip. Cube-corner nanoindentation at meso-scale generates cracks and enables fracture toughness estimation, while TEM analysis of the crack tip area confirms no dislocation activity and 3D-Electron Back Scattered Diffraction technique confirms the mixed crack propagation behavior. At micro-scale, micro-pillar compression stress-strain curves and failure mechanisms are comparable with bulk samples testing analysis. These results can be used to provide design guidelines for more crack-resistant TE alloys.

Thermoelectricity↗
DOE OSTI2026

Nanophotonic waveguide chip-to-world beam scanning

A seamless chip-to-world photonic interface enables broad advancements in optical ranging, display, communication, computation and quantum information science. The ideal solution enables two-dimensional scanning of a diffraction-limited beam from anywhere on a photonic integrated circuit to a large number of resolvable spots. Current beam-scanning technologies are limited by a fundamental trade-off: photonic-integrated-circuits with diffractive optics offer scalability but have poor mode quality, whereas inertially limited micromechanical scanners provide high-quality beams but lack scalable integration. Here we report a photonic ski-jump—a nanoscale waveguide monolithically integrated on a piezoelectric cantilever—to overcome these limitations. It passively curls ~90° out-of-plane within a less-than-0.1 mm 2 footprint, emits a submicrometre, broadband diffraction-limited beam, and exhibits kilohertz-rate mechanical resonances with quality factors of over 10,000. Fabricated in a volume complementary metal–oxide–semiconductor (CMOS) foundry, our device enables scalable two-dimensional beam scanning. Driven on-resonance at CMOS-level voltages, it achieves a footprint-adjusted spot rate of 68.6 mega spots s –1 mm–², exceeding state-of-the-art micro-electro-mechanical systems mirrors by more than 50-fold, which is sufficient for one million pixels at 100 Hz from an approximately 1.5 mm diameter footprint. We demonstrate full-colour image and video projection, and single-photon initialization and readout from silicon vacancy centres in diamond. Finally, by demonstrating uniformity across a 64 ski-jump array, we establish a pathway to achieving greater than one gigaspot resolution at kilohertz rates within a sub-5-cm-diameter footprint, creating a seamless optical pipeline between integrated photonic processors and the free-space world.

Displays↗
DOE OSTI2018

Overcoming diffusion-related limitations in semiconductor defect imaging with phonon-plasmon-coupled mode Raman scattering

Carrier diffusion is of paramount importance in many semiconductor devices, such as solar cells, photodetectors, and power electronics. Structural defects prevent such devices from reaching their full performance potential. Although a large carrier diffusion length indicates high material quality, it also implies increased carrier depletion by an individual extended defect (for instance, a dislocation) and obscures the spatial resolution of neighboring defects using optical techniques. For commonly utilized photoluminescence (PL) imaging, the spatial resolution is dictated by the diffusion length rather than by the laser spot size, no matter the spot is at or below the diffraction limit. We show how Raman imaging of the LO phonon-plasmon-coupled mode can be used to recover the intrinsic spatial resolution of the optical system, and we demonstrate the effectiveness of the technique by imaging defects in GaAs with diffraction-limited optics, achieving a 10-fold improvement in resolution. Furthermore, by combining Raman and PL imaging, we can independently and simultaneously determine the spatial dependence of the electron density, hole density, radiative recombination rate, and non-radiative recombination rate near a dislocation-like defect, which has not been possible using other techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs

Abstract Two novel lithium nickel boride polymorphs, RT ‐LiNiB and HT ‐LiNiB, with layered crystal structures are reported. This family of compounds was theoretically predicted by using the adaptive genetic algorithm (AGA) and subsequently synthesized by a hydride route with LiH as the lithium source. Unique among the known ternary transition‐metal borides, the LiNiB structures feature Li layers alternating with nearly planar [NiB] layers composed of Ni hexagonal rings with a B–B pair at the center. A comprehensive study using a combination of single crystal/synchrotron powder X‐ray diffraction, solid‐state 7 Li and 11 B NMR spectroscopy, scanning transmission electron microscopy, quantum‐chemical calculations, and magnetism has shed light on the intrinsic features of these polymorphic compounds. The unique layered structures of LiNiB compounds make them ultimate precursors for exfoliation studies, thus paving a way toward two‐dimensional transition‐metal borides, MBenes.

Gvozdetskyi, Volodymyr↗
DOE OSTI2019

Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs

Abstract Two novel lithium nickel boride polymorphs, RT ‐LiNiB and HT ‐LiNiB, with layered crystal structures are reported. This family of compounds was theoretically predicted by using the adaptive genetic algorithm (AGA) and subsequently synthesized by a hydride route with LiH as the lithium source. Unique among the known ternary transition‐metal borides, the LiNiB structures feature Li layers alternating with nearly planar [NiB] layers composed of Ni hexagonal rings with a B–B pair at the center. A comprehensive study using a combination of single crystal/synchrotron powder X‐ray diffraction, solid‐state 7 Li and 11 B NMR spectroscopy, scanning transmission electron microscopy, quantum‐chemical calculations, and magnetism has shed light on the intrinsic features of these polymorphic compounds. The unique layered structures of LiNiB compounds make them ultimate precursors for exfoliation studies, thus paving a way toward two‐dimensional transition‐metal borides, MBenes.

Gvozdetskyi, Volodymyr↗
DOE OSTI2018

TiN diffusion barrier for stable W/SiC(0001) interfaces in inert ambient at high temperature

The effect of high-temperature annealing on tungsten (W) films deposited on silicon carbide (SiC) with and without a titanium nitride (TiN) diffusion barrier was examined as a function of time. Evolutions in phase composition, surface morphology, and roughness from annealing at 1273 K were investigated for up to 24 h. Without a TiN diffusion barrier, solid state reactions between the W film and SiC substrate led to the formation of W 5 Si 3 , W 2 C, and WC species and the rise of an inhomogeneous surface structure that was initially web-like and later discontinuous. Severe roughening on the order of the initial film thickness was observed. Incorporation of a 100 nm TiN diffusion barrier suppressed the formation of W 5 Si 3 and W 2 C and only trace WC could be detected due to species diffusion through TiN grain boundaries. Changes in the surface structure and roughness were minimal. Our results warrant consideration of TiN as an effective diffusion barrier for W on SiC systems where structural stability at high temperatures is highly desired.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Paratellurite Nanowires as a Versatile Material for THz Phonon Polaritons

Polaritons, i.e., hybrid quasi-particles of light and matter resonances, have been extensively investigated due to their potential to enhance light-matter interactions. Although polaritonic applications thrive in the mid-infrared range, their extension to the terahertz (THz) range remains limited. Here, we present paratellurite (α-TeO 2 ) nanowires, a versatile material acting as a platform for different types of phonon polaritons. Utilizing synchrotron infrared nanospectroscopy from 10 to 24 THz, we uncover the polaritonic properties of α-TeO 2 nanowires, showcasing their dual functionality as both a Fabry-Pérot cavity and a waveguide for surface phonon polaritons. Furthermore, near-field measurements with a free-electron laser as a THz source reveal a localized optical contrast down to 5.5 THz, an indication of hyperbolic bands. In conclusion, our findings complement the repertoire of polaritonic materials, with significant implications for advancing THz technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Carrier recombination and diffusion in high-purity diamond after electron irradiation and annealing

Carrier-transport mechanisms are studied in high-purity diamond irradiated with 6 MeV electrons in the dose range of 10 12 –10 16 cm -2 and annealed at different temperatures up to 1450°C. Lifetimes and diffusion coefficients are extracted using two pump–probe techniques based on free-carrier absorption and transient-grating principles and then correlated with the corresponding defect evolution from spectroscopic measurements. Furthermore, the neutral monovacancy is revealed as the main carrier recombination center in the as-irradiated diamond, providing bipolar carrier lifetimes of a few nanoseconds at the highest irradiation dose. Carrier-capture cross sections are reduced during annealing as vacancies aggregate into divacancies at ≤1000°C and extended vacancy clusters at 1450°C.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Variable Bragg x-ray beam splitters

Beam splitters are utilized in a variety of advanced x-ray instruments and are essential for extending quantum optics techniques to x rays. A new fabrication method has produced thinned Bragg diffracting silicon devices with variable reflectivity and transmission coefficients and negligible absorption losses. Diffraction measurements confirm that silicon continues to exhibit perfect crystal diffraction even for thicknesses below two microns. Devices are machined from standard wafers, with the thinned regions contained within the robust frame of an unperturbed crystal for ease of handling.

Powers, L. T. (ORCID:000900047481248X)↗
DOE OSTI2025

Surface magnetism in Fe 3 GeTe 2 van der Waals ferromagnet

The surface magnetization of Fe 3 GeTe 2 was examined by low-energy electron microscopy (LEEM) using an off-normal incidence electron beam. We found that the 180o domain walls are of Bloch type. Temperature-dependent LEEM measurements yield a surface magnetization with a surface critical exponent β1 = 0.79±0.02. This result is consistent with surface magnetism in the 3D semi-infinite Heisenberg (β1 = 0.84±0.01) or Ising (β1 = 0.78±0.02) models, which is distinctly different from the bulk exponent (β = 0.34±0.07). Further, the measurements reveal the power of LEEM with a tilted beam to determine magnetic domain structure in quantum materials, without need for the use of spin-polarized electrons. Single crystal diffraction measurements reveal inversion symmetry-breaking weak peaks and yield space group P-6m2. This Fe site defect-derived loss of inversion symmetry enables the formation of skyrmions in this Fe 3 GeTe 2 crystal.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Two-dimensional image edge enhancement using two orders of Bragg diffraction

The process of two-dimensional image edge enhancement with an acousto-optical spatial filter using two orders of light diffraction is studied. It is theoretically shown that the diffraction that occurs in a paratellurite crystal on a ‘slow’ acoustic wave propagating orthogonally to the optical axis of the crystal allows enhancing a two-dimensional edge of an image, transferred by optical radiation with a wavelength of 0.63 μm in a wide band of acoustic frequencies 25 – 50 MHz. Enhancement of a two-dimensional image edge at an acoustic frequency of 29 MHz is experimentally demonstrated. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗