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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 OSTI2022

Elimination of remnant phases in low-temperature growth of wurtzite ScAlN by molecular-beam epitaxy

We report growth of wurtzite Sc x Al 1-x N (x < 0.23) by plasma-assisted molecular-beam epitaxy on c-plane GaN at high temperatures significantly alters the extracted lattice constants of the material due to defects likely associated with remnant phases. In contrast, ScAlN grown below a composition-dependent threshold temperature exhibits uniform alloy distribution, reduced defect density, and atomic-step surface morphology. The c-plane lattice constant of this low-temperature ScAlN varies with composition as expected from previous theoretical calculations and can be used to reliably estimate alloy composition. Moreover, lattice-matched Sc 0.18 Al0 .82 N/GaN multi-quantum wells grown under these conditions display strong and narrow near-infrared intersubband absorption lines that confirm advantageous optical and electronic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Beyond magnons in Nd 2 ScNbO 7 : An Ising pyrochlore antiferromagnet with all-in–all-out order and random fields

We report the low-temperature magnetic properties of Nd 3+ pyrochlore Nd 2 ScNbO 7 . Susceptibility and magnetization show an easy-axis moment, and heat capacity reveals a phase transition to long-range order at T N =371(2) mK with a fully recovered ΔS=Rln(2), 53% of it recovered for T>T N . Elastic neutron scattering shows a long-range all-in all-out magnetic order with low-Q diffuse elastic scattering. Inelastic neutron scattering shows a low-energy flat band, indicating a magnetic Hamiltonian similar to Nd 2 Zr 2 O 7 . Nuclear hyperfine excitations measured by ultra-high-resolution neutron backscattering indicate a distribution of static electronic moments below T N , which may be due to B-site disorder influencing Nd crystal electric fields. Analysis of heat-capacity data shows an unexpected T-linear or T 3/2 term which is inconsistent with conventional magnon quasiparticles, but is consistent with fractionalized spinons or gapless local spin excitations. We use legacy data to show similar behavior in Nd 2 Zr 2 O 7 . Comparing local static moments also reveals a suppression of the nuclear Schottky anomaly in temperature, evidencing a fraction of Nd sites with nearly zero static moment, consistent with exchange-disorder-induced random singlet formation. Finally, taken together, these measurements suggest an unusual fluctuating magnetic ground state which mimics a spin liquid, but may not actually be one.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Analysis of Errors in Recording and Reading of a Holographic Prism on Photothermorefractive Glass

The influence of deviation of recording and reading conditions of multiplex Bragg gratings from calculated values on the parameters of restorable fan of beams of a holographic prism (HP) formed by Bragg gratings in photothermorefractive glass is analyzed. Deviations are specified either as a rotation of the sample around one of three orthogonal axes Oxyz or as simultaneous rotation of the sample around two axes. It is shown that errors in the sample installation do not affect quality of the HP in recording if all gratings are recorded with the same deviation from an ideal position. However, difference in errors at the recording of each grating results is a reduction of flatness of fan of the HP and a loss of its working capacity. Ultimate values of errors of rotation around the Ox and Oy axes allowing one to maintain HP functionality, i.e., simultaneous reconstruction of all its beams, are calculated. It is established that, in the case of an ideally recorded HP, errors in the stage of reading may result in twisting the fan and disrupting its flatness.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Synthesis and behavior of bulk iron nitride soft magnets via high-pressure spark plasma sintering

Abstract In this study, dense bulk iron nitrides (Fe x N) were synthesized for the first time ever using spark plasma sintering (SPS) of Fe x N powders. The Fe 4 N phase of iron nitride in particular has significant potential to serve as a new soft magnetic material in both transformer and inductor cores and electrical machines. The density of SPSed Fe x N increased with SPS temperature and pressure. The microstructure of the consolidated bulk Fe x N was characterized with X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and superconducting quantum interference device (SQUID) magnetometry. XRD revealed a primary phase of Fe 4 N with secondary phases of Fe 3 N and metallic iron. Finite element analysis (FEA) was also applied to investigate and explain localized heating and temperature distribution during SPS. The effects of processing on interface bonding formation and phase evolution were investigated and discussed in detail to provide insight into fundamental phenomena and microstructural evolution in SPSed Fe x N. Graphic abstract

36 MATERIALS SCIENCE↗
DOE OSTI2021

Accurate temperature determination from XRD and EXAFS measurements (Full Technical Final Report)

Measuring temperature is of fundamental importance for High Energy Density science (HED), for studying melting, phase transitions and equations of state. However, temperature determination of high pressure and high temperature (0.1-1 eV) condensed matter remains one of the biggest challenges in such experiments. This project used a combination of advanced experimental techniques and state-of-the-art computational methods to construct a framework relating the observed attenuation of X-ray diffraction (XRD) and Extended X-ray Absorption Fine Structure (EXAFS) signals due to thermal fluctuations to the actual temperature achieved in the experiments. This approach was benchmarked against low temperature resistive heating diamond anvil cell (DAC) experiments and cross-validated at higher pressure and temperature by combining the two complementary and independent techniques, diffraction and EXAFS.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Heterogeneous Ice Growth in Micron-Sized Water Droplets Due to Spontaneous Freezing

Understanding how ice nucleates and grows into larger crystals is of crucial importance for many research fields. The purpose of this study was to shed light on the phase and structure of ice once a nucleus is formed inside a metastable water droplet. Wide-angle X-ray scattering (WAXS) was performed on micron-sized droplets evaporatively cooled to temperatures where homogeneous nucleation occurs. We found that for our weak hits ice grows more cubic compared to the strong hits that are completely hexagonal. Due to efficient heat removal caused by evaporation, we propose that the cubicity of ice at the vicinity of the droplet’s surface is higher than for ice formed within the bulk of the droplet. Moreover, the Bragg peaks were classified based on their geometrical shapes and positions in reciprocal space, which showed that ice grows heterogeneously with a significant population of peaks indicative of truncation rods and crystal defects. Frequent occurrences of the (100) reflection with extended in-planar structure suggested that large planar ice crystals form at the droplet surface, then fracture into smaller domains to accommodate to the curvature of the droplets. Planar faulting due to misaligned domains would explain the increased cubicity close to the droplet surface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Prospects for sub-nanometer scale imaging of optical phenomena using electron microscopy

Imaging of optical phenomena at the sub-nanometer scale can offer fundamental insights into the electronic or vibrational states in atomic-scale defects, molecules, and nanoparticles, which are important in quantum information, heterogeneous catalysis, optoelectronics, and structural biology. Several techniques have surpassed the traditional Abbe diffraction limit and attained spatial resolutions down to a few nanometers, but sub-nanometer scale optics has remained elusive. Here, we propose an approach that combines spectrally specific photoabsorption with sub-nanometer scale resolution transmission electron microscopy (TEM) of photoexcited electrons. We first estimate the signal level and conditions required for imaging nanoscale optical phenomena in core-shell quantum dots (QDs) like CdS/CdTe. Furthermore, we show the possibility of imaging photoexcited states of atomic-scale defects in a monolayer hexagonal boron nitride (h-BN) using ab initio and high resolution (HR)TEM simulations. The ability to directly visualize photoexcited states at the sub-nanometer scale opens opportunities to study properties of individual quantum dots and atomic defects.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Finite-Aperture Riemann’s Wave

The Riemann compression wave describes a 2D flow behind an infinite wave front, but is used for describing its propagation in channels. The effect of walls on the process of its propagation is disregarded in this case. However, friction against the walls and diffraction divergence of elementary plane waves compensating the friction change the conditions of wave propagation. These effects, which are inevitable in a channel, violate the constancy of entropy and the jet nature of the flow, which contradicts the definition of a “simple wave.” Analysis of diffraction divergence makes it possible to solve the problem of formation of a finite-aperture simple wave (a wave beam with a large Rayleigh length). The evolution of friction processes explains the emergence of a turbulent flow and makes it possible to describe the mechanism of a spontaneous transition of deflagration into detonation more accurately.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Non-Altermagnetic Origin of Exchange Bias Behaviors in Incoherent RuO 2 /Fe Bilayer Heterostructures

Initially identified as a promising altermagnetic (AM) candidate, rutile RuO 2 has since become embroiled in controversy due to contradictory findings of modeling and measurements of the magnetic properties of bulk crystals and thin films. For example, despite observations of a bulk nonmagnetic state using density functional theory, neutron scattering, and muon spin resonance measurements, patterned RuO 2 Hall bars and film heterostructures display magnetotransport signatures of magnetic ordering. Among the characteristics routinely cited as evidence for AM is the observation of exchange bias (EB) in an intimately contacted Fe-based ferromagnetic (FM) layer, which can arise due to interfacial coupling with a compensated antiferromagnet. Here, within this work, the origins of this EB coupling in Ru-capped RuO 2 /Fe bilayers are investigated using polarized neutron diffraction, polarized neutron reflectometry, cross-sectional transmission electron microscopy, and super conducting quantum interference device measurements. These experiments reveal that the EB behavior is driven by the formation of an iron oxide interlayer containing Fe 3 O 4 that undergoes a magnetic transition and pins interfacial moments within Fe at low temperature. These findings are confirmed by comparable measurements of Ni-based heterostructures, which do not display EB coupling, as well as magnetometry of additional Fe/Ru bilayers that display oxide-driven EB coupling despite the absence of the epitaxial RuO 2 layer. While these results do not directly refute the possibility of AM ordering in RuO 2 thin films, they reveal that EB, and related magnetotransport phenomena, cannot alone be considered evidence of this characteristic in the rutile structure due to interfacial chemical disorder.

RuO2↗
DOE OSTI2018

Polarizer-Free Acousto-Optic Monochromators

Monochromators based on a noncollinear acousto-optic filter without external polarizers have been studied. As an element to select an operating diffracted light beam, (1) a spatial filter-telescope and (2) an output plane of a filter crystal rotated in a diffraction plane have been used. In the latter case, dispersion of the acousto-optic filter crystal is compensated using a correcting prism made from the same crystal and placed behind an output filter plane along a path of a filtered light beam. As a result, the transmission coefficient of the monochromator is increased upon an effective compensation of the angular drift of the filtered light beam, the monochromator design is simplified, and its sizes are decreased.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Transformation of a generalized Bessel–Laguerre–Gaussian beam by a paraxial ABCD optical system

An analytical expression of a Generalized Bessel–Laguerre–Gaussian (GBLG) beam passing through a paraxial ABCD optical system is developed by using the generalized Huygens–Fresnel diffraction integral. This result is regarded as the main finding of this paper. Several studies such as the propagation of fundamental Gaussian, flat-topped Gaussian, Bessel–Gaussian, Generalized Bessel–Gaussian and Laguerre–Gaussian beams, through an ABCD optical system, are derived as particular cases of our principle investigation. Numerical simulations are performed, in this work, to illustrate the propagation properties of GBLG beam through a free space, a thin lens, a Fractional Fourier transform system and a quadratic graded-index system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Propagation characteristics of dark and antidark Gaussian beams in turbulent atmosphere

In this work, we investigated theoretically the propagation characteristics of dark and antidark Gaussian beams (DADGBs) in turbulent atmosphere. Based on the Huygens–Fresnel diffraction integral and by mean of the expansion form of a hard aperture function into a finite sum of Gaussian functions we derived analytically the on-axis intensity distribution of an apertured DADGB propagating in turbulent atmosphere. The dependence of the axial intensity distribution on the turbulent strength and on the parameters of the beam is illustrated with numerical examples. The results show that the axial intensity decreases rapidly when the turbulent strength parameter is large, and the propagation distance is shorter for large wavelengths and for small beam waist width.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Spectroscopy of Plasmon-Excitons in Semiconductor-Metal Nanostructures

The results of the theory considering mixed plasmon-excitonic modes and their spectroscopy are presented. The plasmon-excitons are formed owing to strong Coulomb coupling between quasi-two-dimensional excitons of a quantum well and dipole plasmons of nanoparticles. The effective polarizability associated with a nanoparticle is calculated in a self-consistent approximation taking into account the local field determined by in-layer dipole plasmons and their image charges due to the excitonic polarization of a near quantum well. The spectra of elastic scattering and specular reflection of light are investigated in cases of a single silver nanoparticle and a monolayer of such particles situated in close proximity to a quantum well GaAs/AlGaAs. The optical spectra show a two-peak structure with a deep and narrow dip in the resonant range of plasmon-excitons. Propagation of plasmon-excitonic polaritons is discussed for periodic superlattices whose unit cell consists of a quantum well and a layer of metal nanoparticles. The superradiance regime originating in the Bragg diffraction of plasmon-excitonic polaritons by the superlattice is investigated. It is shown that the broad spectrum of plasmonic reflection depending on the number of unit cells in a superlattice also has a narrow dip at the exciton frequency.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

An FEM-MLMC algorithm for a moving shutter diffraction in time stochastic model

We consider a moving shutter and non-deterministic generalization of the diffraction in time model introduced by Moshinsky several decades ago to study a class of quantum transients. We first develop a moving-mesh finite element method (FEM) to simulate the determisitic version of the model. We then apply the FEM and multilevel Monte Carlo (MLMC) algorithm to the stochastic moving-domain model for simulation of approximate statistical moments of the density profile of the stochastic transients.

97 MATHEMATICS AND COMPUTING↗
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↗