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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Features of the selective manganese doping of GaAs structures

The effect of technological parameters on the selective manganese doping of arsenide–gallium heterostructures fabricated by a combination of methods of MOS-hydride epitaxy and pulsed-laser deposition is investigated. As these parameters, the impurity content in the manganese δ layer and the structureformation temperature are used. It is established that the prepared structures demonstrate the highest electrical activity and have ferromagnetic properties at a growth temperature of ~400°C and an impurity content of no higher than 0.2–0.3 monolayers. Studying the grown structures by the methods of reflection spectroscopy, high-resolution transmission electron microscopy, and secondary-ion mass spectrometry shows that use of the above conditions in the case of pulsed laser deposition makes it possible to obtain arsenide–gallium structures, which have good crystalline quality, and manganese is concentrated in them within a thin (7–8 nm) layer without substantial diffusion-induced spreading and segregation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effects of the method of active site characterization for determining structure-sensitivity in Ag-catalyzed ethylene epoxidation

We report catalysts have been prepared on a low surface area α-Al 2 O 3 support used commercially for previous generation olefin epoxidation catalysts. Prescreening of the low surface area alumina (0.73 m 2 /g) indicated the absence of acid catalyzed isomerization of EO at an evaluation temperature of 210 °C. A 0.1 wt% Ag base material synthesized by incipient wetness impregnation of AgNO 3 was used as a base material for electroless deposition (ED) of additional Ag to increase particle sizes by controlled reduction of Ag + directly onto the preexisting Ag surface to form weight loadings between 0.3 and 5.0 wt% metal. A 12 wt% Ag/α-Al 2 O 3 using Ag 2 C 2 O 4 as the Ag precursor was also prepared to compare performance of the ED samples with a catalyst more typical of industrial formulations. Characterization by SEM, STEM, and hydrogen titration of oxygen precovered Ag characterized before and after catalytic evaluation indicated that microscopy is required to accurately represent distributions of Ag particle sizes, but H 2 titration of O-precovered Ag gives the best representation of active sites since it directly counts the number of Ag surface sites. Larger particles >100 nm are resistant to both Ag sintering and carbon foulant; TOF values were relatively insensitive to particle size with only a 2.2 × difference between the best and worst performing samples. Selectivity, which is not a function of TOF, shows the most significant structure sensitivity effect where particle sizes follow the trend 67 nm ≈ 92 nm (58% EO) < 157 nm (67% EO) < 211–542 nm (73% EO). The lower EO selectivities were also correlated with increased fouling for the smaller Ag sizes, suggesting that more strongly bound EO precursor(s) leads to combustion and CO 2 /H 2 O formation.

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

Nuclear Quantum Effects on the Electronic Structure of Water and Ice

The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of the hydrogen atoms. Despite numerous previous studies, a comprehensive understanding of the nuclear quantum effects (NQEs) on the electronic structure of water and ice at finite temperatures remains elusive. Here, we utilize molecular simulations that harness efficient machine-learning potentials and many-body perturbation theory to assess how NQEs impact the electronic bands of water and hexagonal ice. By comparing path-integral and classical simulations, we find that NQEs lead to a larger renormalization of the fundamental gap of ice, compared to that of water, ultimately yielding similar bandgaps in the two systems, consistent with experimental estimates. Our calculations suggest that the increased quantum mechanical delocalization of protons in ice, relative to water, is a key factor leading to the enhancement of NQEs on the electronic structure of ice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Ion beam irradiation of ABO4 compounds with the fergusonite, monazite, scheelite, and zircon structures

The effects of irradiation on CaWO4, SrWO4, BaWO4, YVO4, LaVO4, YNbO4, and LaNbO4 were investigated on thin crystals using 1.0 MeV Kr ions at 50-1000 K. All of the ABO4 compounds can be amorphized with calculated damage cross sections (σa = 1/Fc0) in the range of ~0.30-1.09 × 10-14 cm2 ion-1 at zero Kelvin. The analysis of fluence-temperature data returned critical temperatures for amorphization (Tc) of 311 ± 1, 358 ± 90, 325 ± 19, 415 ± 17, 541 ± 6, 636 ± 26, and 1012 ± 1 K, respectively, for the compounds listed above. Compared with previous in situ irradiation of ABO4 orthophosphate samples using 0.8 MeV Kr ions, the Tc values of LaVO4 and YVO4 are higher than those of LaPO4 and YPO4 by 82 K and 124 K, respectively. The Tc values of the three scheelite structures, CaWO4, SrWO4, and BaWO4, indicate that they are the most radiation tolerant compounds under these conditions. The A-B cation anti-site energies, EfAB, determined by DFT range from 2.48 to 10.58 eV and are highly correlated with the A-B cation ionic radius ratio, rA/rB, but are not correlated with Tc across the different structure types, suggesting that the formation and migration energies of Frenkel defects play a more important role in damage recovery in these compounds. We also discuss the role of cation and anion charge/iconicity as determined by DFT. ABO4 compounds with the zircon structure and B = P or V have a distinct advantage over those with B = Si as the damaged regions do not appear to be significantly affected by polymerization of (PO4) 3- or (VO4) 3- groups which might stabilize the amorphous fraction and ultimately lead to phase separation as observed in zircon (ZrSiO4).

amorphization↗
DOE OSTI2018

Nonlinear Wave Structures and Plasma−Dust Effects in the Earth’s Atmosphere

The interaction of charged dust grains with nonlinear vortical structures in the Earth’s atmosphere is analyzed. Certain aspects of the atmosphere−ionosphere interaction, in particular, mechanisms for the appearance of dust grains at ionospheric altitudes, are discussed. It is shown that, at certain altitudes, there are regions in the wavenumber space in which conditions leading to the excitation of acoustic−gravity waves are satisfied. The interaction of nonlinear acoustic−gravity waves with dust grains of meteoric origin at ionospheric altitudes, which leads to the mixing and redistribution of dust grains over the region where vortices exist, is investigated. The possibility of formation of vertical and horizontal dust flows in dusty ionospheric plasma as a result of modulational instability is analyzed. The dynamics of dust grains in dust devils frequently arising in the atmosphere above well-heated surfaces is modeled. The vortical structure of such a dust devil is characterized by a reduced pressure in the center, which facilitates the lifting of small dust grains from the surface. The formulated model is used to calculate the trajectories of dust grains in dust devils with allowance for the influence of the electric field generated in the vortex by colliding dust grains. The calculations show that dust devils play an important role in the transport of dust grains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Electrooptical effect in the plasmon structure glass–In{sub 2}O{sub 3}: Sn–ferroelectric–Al with a subwavelength grating

The spectral features of the electrooptical effect, in which an applied voltage changes the refractive index of a ferroelectric copolymer, are studied. Three nanostructures are investigated: two nanostructures play an auxiliary role, and the basic structure consists of a glass substrate, a transparent ITO (In{sub 2}O{sub 3}: Sn) layer, active copolymer layer, and an Al layer with a nanograting. This grating with a period of 400 nm meets the conditions of excitation of plasmon resonances. The light transmission coefficients of all structures are analyzed in the spectral range 400–900 nm. The transmission spectra have two characteristic plasmon dips, one of which is related to the copolymer–ITO interface and the other, to the copolymer–Al interface. The aluminum and ITO layers play the role of electrodes, which supply voltage pulses (from 0 to 15 V) to the copolymer layer. When studying the electrooptical effect, we detected spectral shifts in plasmon resonance bands when the amplitudes of both positive and negative voltage pulses (quadratic effect) increase. These shifts change the effective refractive indices (n{sub eff}) of the structural elements, reaching the minimum negative increment Δ{sub eff} =–0.06.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Uniaxial stress effect on the electronic structure of quantum materials

Uniaxial stress has proven to be a powerful experimental tuning parameter for effectively controlling lattice, charge, orbital, and spin degrees of freedom in quantum materials. In addition, its ability to manipulate the symmetry of materials has garnered significant attention. Recent technical progress to combine uniaxial stress cells with quantum oscillation and angle-resolved photoemission techniques allowed to study the electronic structure as function of uniaxial stress. This review provides an overview on experimental advancements in methods and examines studies on diverse quantum materials, encompassing the semimetal WTe 2 , the unconventional superconductor Sr 2 RuO 4 , Fe-based superconductors, and topological materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Uniaxial stress effect on the electronic structure of quantum materials

Uniaxial stress has proven to be a powerful experimental tuning parameter for effectively controlling lattice, charge, orbital, and spin degrees of freedom in quantum materials. In addition, its ability to manipulate the symmetry of materials has garnered significant attention. Recent technical progress to combine uniaxial stress cells with quantum oscillation and angle-resolved photoemission techniques allowed to study the electronic structure as function of uniaxial stress. This review provides an overview on experimental advancements in methods and examines studies on diverse quantum materials, encompassing the semimetal WTe2, the unconventional superconductor Sr2RuO4, Fe-based superconductors, and topological materials.

FOS: Physical sciences↗
DOE OSTI2023

Multi-$\mathcal{k}$ magnetic structure and large anomalous Hall effect in candidate magnetic Weyl semimetal NdAlGe

Here, the magnetic structure, magnetoresistance (MR), and Hall effect of the noncentrosymmetric magnetic semimetal NdAlGe are investigated, revealing an unusual magnetic state and anomalous transport properties that are associated with the electronic structure of this compound. The magnetization and MR measurements are both highly anisotropic and indicate an Ising-like magnetic system. The magnetic structure is complex in that it involves two magnetic ordering vectors, including an incommensurate spin density wave and commensurate ferrimagnetic state in zero field. We have discovered a large anomalous Hall conductivity that reaches ≈430 Ω –1 cm –1 , implying that it originates from an intrinsic Berry curvature effect stemming from Weyl nodes found in the electronic structure. These electronic structure calculations indicate the presence of nested Fermi surface pockets with nesting wave vectors like the measured magnetic ordering wave vector and the presence of Weyl nodes in proximity to the Fermi surface. We associate the incommensurate magnetic structure with the large anomalous Hall response to be the result of the combination of Fermi surface nesting and the Berry curvature associated with Weyl nodes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Alpha self-irradiation effect on the local structure of the U{sub 0.85}Am{sub 0.15}O{sub 2{+-}x} solid solution

Uranium-americium mixed oxides are promising fuels for achieving an efficient Am recycling. Previous studies on U{sub 0.85}Am{sub 0.15}O{sub 2{+-}x} materials showed that the high {alpha} activity of {sup 241}Am induces pellet swelling which is a major issue for cladding materials design. In this context, X-ray Diffraction and X-ray Absorption Spectroscopy measurements were used to study self-irradiation effects on U{sub 0.85}Am{sub 0.15}O{sub 2{+-}x} local structure and to correlate these results with those obtained at the macroscopic scale. For a cumulative {alpha} decay dose equal to 0.28 dpa, it was shown that non-defective fluorite solid solutions were achieved and therefore, that the fluorite structure is stable for the studied doses. In addition, both interatomic distance and lattice parameter expansions were observed, which only partially explains the macroscopic swelling. As expected, an increase of the structural disorder with self-irradiation was also observed. - Graphical abstract: X-ray Diffraction and X-ray Absorption Spectroscopy measurements were performed on U{sub 0.85}Am{sub 0.15}O{sub 2{+-}x}, exhibiting various cumulative {alpha} decay doses, in order to study self-irradiation effects on local structure and to correlate these results with those obtained at the macroscopic scale. Thus, it was shown that the fluorite structure is stable for the studied doses. In addition, both interatomic distance and lattice parameter expansions were observed, explaining partially the macroscopic swelling. Highlights: Black-Right-Pointing-Pointer Non-defective fluorite U{sub 0.85}Am{sub 0.15}O{sub 2{+-}x} solid solutions were achieved. Black-Right-Pointing-Pointer The fluorite structure is stable for the studied doses. Black-Right-Pointing-Pointer A lattice parameter increase was observed, which partially explains the macroscopic swelling. Black-Right-Pointing-Pointer The increase of the structural disorder can be understood from the ballistic effect associated to the Am high alpha activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

The bispectrum in the Effective Field Theory of Large Scale Structure

We study the bispectrum in the Effective Field Theory of Large Scale Structure, consistently accounting for the effects of short-scale dynamics. We begin by proving that, as long as the theory is perturbative, it can be formulated to arbitrary order using only operators that are local in time. We then derive all the new operators required to cancel the UV-divergences and obtain a physically meaningful prediction for the one-loop bispectrum. In addition to new, subleading stochastic noises and the viscosity term needed for the one-loop power spectrum, we find three new effective operators. The three new parameters can be constrained by comparing with N-body simulations. The best fit is precisely what is suggested by the structure of UV-divergences, hence justifying a formula for the EFTofLSS bispectrum whose only fitting parameter is already fixed by the power spectrum. This result predicts the bispectrum of N-body simulations up to k{sub max}≈0.22 h Mpc{sup −1} at 0z=, an improvement by nearly a factor of two as compared to one-loop standard perturbation theory.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Effects of Nonequilibrium Atomic Structure on Ionic Diffusivity in LLZO: A Classical and Machine Learning Molecular Dynamics Study

To improve the performance of electrochemical devices, it is essential to understand the effects of nonequilibrium motifs in solids, such as grain boundaries, amorphous phases, and highly strained regions, on atomic-scale transport and stability. Molecular dynamics simulations are used to explore the combined effect of far-from-equilibrium atomic structures and the choice of interatomic potential on ionic diffusivity predictions for Li 7 La 3 Zr 2 O 12 (LLZO), a promising solid electrolyte for all-solid-state batteries. Amorphization and high strain are considered using both classical Buckingham interatomic potentials and machine learning force fields. Here we find that both crystalline expansion and amorphization tend to slow diffusion, although the different physical encodings in the two potentials impact the properties in different ways. We trace these variations to a combination of structural and transport factors, the contributions of which are deconvoluted computationally. Graph-based analysis reveals that the variations for amorphous LLZO arise from the connectivity of diffusion pathways within the predicted structures, which generally correlates with diffusivity and is notably higher for structures generated by the machine learning force fields. Our study provides additional insight into the relationship between atomic structure and diffusivity in LLZO, while also highlighting the need for care in choosing and validating potentials to simulate far from equilibrium structures.

25 ENERGY STORAGE↗
DOE OSTI2016

Effects of temperature on the atomic structure of synthetic calcium–silicate–deuterate gels: A neutron pair distribution function investigation

Due to the nanocrystallinity of the calcium–silicate–hydrate (C–S–H) gel in ordinary Portland cement-based paste combined with the presence of nanoscale heterogeneities such as varying calcium-to-silicon ratios and incorporation of aluminum in the structure, standard characterization techniques fail to fully capture the complex atomic structure and nanoscale morphology of this important binder phase. Here, neutron pair distribution function (PDF) analysis is applied to a range of deuterated C–S–H gels with varying Ca/Si ratios (denoted C–S–D). In situ temperature measurements reveal that the local atomic bonding environments in C–S–D gel undergo large structural rearrangements due to exposure to elevated temperature (above ~ 200 °C), including the collapse of the C–S–D gel interlayer spacing to 9.6 Å and the emergence of a disordered dicalcium silicate phase (similar to larnite). At lower elevated temperatures, the atom–atom correlations are dominated by scattering from deuterium atoms and therefore can be used to quantify the dehydration kinetics.

36 MATERIALS SCIENCE↗