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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Asymptotic neutron scattering laws for anomalously diffusing quantum particles

The paper deals with a model-free approach to the analysis of quasielastic neutron scattering intensities from anomalously diffusing quantum particles. All quantities are inferred from the asymptotic form of their time-dependent mean square displacements which grow ∝t{sup α}, with 0 ≤ α < 2. Confined diffusion (α = 0) is here explicitly included. We discuss in particular the intermediate scattering function for long times and the Fourier spectrum of the velocity autocorrelation function for small frequencies. Quantum effects enter in both cases through the general symmetry properties of quantum time correlation functions. It is shown that the fractional diffusion constant can be expressed by a Green-Kubo type relation involving the real part of the velocity autocorrelation function. The theory is exact in the diffusive regime and at moderate momentum transfers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Probing Li ion dynamics in amorphous xLi 2 SO 4 ∙(1-x)LiPO 3 by quasielastic neutron scattering

The diffusion dynamics of a series of lithium sulfate substituted phosphate glass materials xLi 2 SO 4 ∙(1-x)LiPO 3 has been probed by quasielastic neutron scattering. Amorphous Li ion conductors are attractive as electrolyte materials for all-solid state batteries because they are highly isotropic and chemically stable. Local disorder is expected to reduce barriers to ion migration – leading to improved ionic conductivity relative to their crystalline counterpart – while minimizing unwanted electron transport. We report Li self-diffusion in these materials on a length scale comparable to the interatomic spacings, obtaining values D ≃ 55 ± 4 × 10 -8 cm 2 /s at 450 K. Elastic neutron scattering measurements show an alteration of the phosphate chain backbone of the glass material.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Short- and long-range magnetic order in LaMnAsO

The magnetic properties of the layered oxypnictide LaMnAsO have been revisited using neutron scattering and magnetization measurements. The present measurements identify the Néel temperature T N = 360(1) K. Below T N the critical exponent describing the magnetic order parameter is β=0.33–0.35 , consistent with a three-dimensional Heisenberg model. Above this temperature, diffuse magnetic scattering indicative of short-range magnetic order is observed, and this scattering persists up to T SRO = 650(10) K. Morevoer, the magnetic susceptibility shows a weak anomaly at T SRO and no anomaly at T N . Analysis of the diffuse scattering data using a reverse Monte Carlo algorithm indicates that above T N nearly two-dimensional, short-range magnetic order is present with a correlation length of 9.3(3) Å within the Mn layers at 400 K. The inelastic scattering data reveal a spin gap of 3.5 meV in the long-range ordered state, and strong, low-energy (quasielastic) magnetic excitations emerging in the short-range ordered state. When we compared it with other related compounds correlates the distortion of the Mn coordination tetrahedra to the sign of the magnetic exchange along the layer-stacking direction, and suggests that short-range order above T N is a common feature in the magnetic behavior of layered Mn-based pnictides and oxypnictides.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Optical magnons with dominant bond-directional exchange interactions in the honeycomb lattice iridate α — Li 2 IrO 3

We have used resonant inelastic x-ray scattering to reveal optical magnons in a honeycomb lattice iridate α - Li 2 IrO 3 . The spectrum in the energy region 20–25 meV exhibits momentum dependence, of which energy is highest at the location of the magnetic Bragg peak, ( h , k ) = ( ± 0.32 , 0 ) , and lowered toward ( 0 , 0 ) and ( ± 1 , 0 ) . We compare our data with a linear spin-wave theory based on a generic nearest-neighbor spin model. We find that a dominant bond-directional Kitaev interaction of order 20 meV is required to explain the energy scale observed in our study. The observed excitations are understood as stemming from optical magnon modes whose intensity is modulated by a structure factor, resulting in the apparent momentum dependence. We also observed diffuse magnetic scattering arising from the short-range magnetic correlation well above T N . In contrast to Na 2 IrO 3 , this diffuse scattering lacks the C 3 rotational symmetry of the honeycomb lattice, suggesting that the bond anisotropy is far from negligible in α - Li 2 IrO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Quantitative investigation of the short-range magnetic correlations in the candidate quantum spin liquid NaYbO 2

Here, we present a neutron diffraction study of NaYbO 2 , a candidate quantum spin-liquid (QSL) compound hosting a geometrically frustrated triangular lattice of magnetic Yb 3+ ions. We observe diffuse magnetic scattering that persists to at least 20 K, demonstrating the presence of short-range magnetic correlations in this system up to a relatively high-energy scale. Using a reverse Monte Carlo and magnetic pair distribution function analysis, we confirm the predominant antiferromagnetic nature of these correlations and show that the diffuse scattering data can be well described by noninteracting layers of Heisenberg or XY spins on the triangular lattice. We rule out Ising spins and short-range-ordered stripe or 120° phases as candidate ground states of NaYbO 2 . These results are consistent with a possible QSL ground state in NaYbO 2 and showcase the benefit of a combined reciprocal- and real-space analysis of materials with short-range magnetic correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

A Quasielastic Neutron Scattering Study of Water Diffusion in Model Anion Exchange Membranes over Localized and Extended Volume Increments

Anion exchange membranes provide the basis for potentially more cost-effective fuel cells, electrochemical energy conversion, and energy storage. The membranes consist of a polymer domain with tethered cationic side groups and a pervading aqueous domain that conducts water and anions. Water diffusion is investigated through temperature-dependent quasielastic neutron scattering (QENS) at application relevant water contents, employing the BASIS spectrometer at ORNL. The spectrometer resolves two distinct quasielastic components corresponding to localized water diffusion (on length scales lower than the water domain thickness) and to extended water diffusion (on length scales approaching the water domain thickness). Water diffusion coefficients in membranes are time and length scale dependent and water exchanges between diffusion on a localized and extended volume increment. An exchange model for QENS is developed to describe the exchange of water between the two volume increments. In conclusion, the populations and lifetimes of water in each volume are discussed in terms of their connection to long-range water transport and membrane nanomorphology.

Diffusion↗
DOE OSTI2015

Estimation and modeling of coal pore accessibility using small angle neutron scattering

Gas diffusion in coal is controlled by nano-structure of the pores. The interconnectivity of pores not only determines the dynamics of gas transport in the coal matrix but also influences the mechanical strength. In this study, small angle neutron scattering (SANS) was employed to quantify pore accessibility for two coal samples, one of sub-bituminous rank and the other of anthracite rank. Moreover, a theoretical pore accessibility model was proposed based on scattering intensities under both vacuum and zero average contrast (ZAC) conditions. Our results show that scattering intensity decreases with increasing gas pressure using deuterated methane (CD 4 ) at low Q values for both coals. Pores smaller than 40 nm in radius are less accessible for anthracite than sub-bituminous coal. On the contrary, when the pore radius is larger than 40 nm, the pore accessibility of anthracite becomes larger than that of sub-bituminous coal. Only 20% of pores are accessible to CD 4 for anthracite and 37% for sub-bituminous coal, where the pore radius is 16 nm. For these two coals, pore accessibility and pore radius follows a power-law relationship.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2014

LED lamp or bulb with remote phosphor and diffuser configuration with enhanced scattering properties

An LED lamp or bulb is disclosed that comprises a light source, a heat sink structure and an optical cavity. The optical cavity comprises a phosphor carrier having a conversions material and arranged over an opening to the cavity. The phosphor carrier comprises a thermally conductive transparent material and is thermally coupled to the heat sink structure. An LED based light source is mounted in the optical cavity remote to the phosphor carrier with light from the light source passing through the phosphor carrier. A diffuser dome is included that is mounted over the optical cavity, with light from the optical cavity passing through the diffuser dome. The properties of the diffuser, such as geometry, scattering properties of the scattering layer, surface roughness or smoothness, and spatial distribution of the scattering layer properties may be used to control various lamp properties such as color uniformity and light intensity distribution as a function of viewing angle.

42 ENGINEERING↗
DOE OSTI2020

Ultimate Suppression of Thermal Transport in Amorphous Silicon Nitride by Phononic Nanostructure.

Engineering the thermal conductivity of amorphous materials is highly essential for the thermal management of future electronic devices. Here, we demonstrate the impact of ultrafine nanostructuring on the thermal conductivity reduction of amorphous silicon nitride (a-Si3N4) thin films, in which the thermal transport is inherently impeded by the atomic disorders. Ultrafine nanostructuring with feature sizes below 20 nm allows us to fully suppress contribution of the propagating vibrational modes (propagons), leaving only the diffusive vibrational modes (diffusons) to contribute to thermal transport in a-Si3N4. A combination of the phonon-gas kinetics model and the Allen-Feldmann theory reproduced the measured results without any fitting parameters. The thermal conductivity reduction was explained as extremely strong diffusive boundary scattering of both propagons and diffusIons. These findings give rise to substantial tunability of thermal conductivity of amorphous materials, which enables us to provide better thermal solutions in microelectronic devices.

Tambo, Naoki↗
DOE OSTI2017

Galactic Latitude Dependence of Near-infrared Diffuse Galactic Light: Thermal Emission or Scattered Light?

Near-infrared (IR) diffuse Galactic light (DGL) consists of scattered light and thermal emission from interstellar dust grains illuminated by the interstellar radiation field (ISRF). At 1.25 and 2.2 μm, a recent observational study shows that intensity ratios of the DGL to interstellar 100 μm dust emission steeply decrease toward high Galactic latitudes (b). In this paper, we investigate the origin(s) of the b-dependence on the basis of models of thermal emission and scattered light. Combining a thermal emission model with the regional variation of the polycyclic aromatic hydrocarbon abundance observed with Planck, we show that the contribution of the near-IR thermal emission component to the observed DGL is lower than ∼20%. We also examine the b-dependence of the scattered light, assuming a plane–parallel Galaxy with smooth distributions of the ISRF and dust density along the vertical direction, and assuming a scattering phase function according to a recently developed model of interstellar dust. We normalize the scattered light intensity to the 100 μm intensity corrected for deviation from the cosecant-b law according to the Planck observation. As the result, the present model that considers the b-dependence of dust and the ISRF properties can account for the observed b-dependence of the near-IR DGL. However, the uncertainty in the correction for the 100 μm emission is large, and other normalizing quantities may be appropriate for a more robust analysis of the DGL.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Reexamination of hydrodynamic phonon transport in thin graphite

The recent hydrodynamic phonon transport theory for graphitic materials has been supported by the measurements of the second sound at temperatures up to about 100 K. When boundary scattering becomes comparable to momentum-conserving normal phonon scattering processes that are responsible for phonon hydrodynamics, Poiseuille phonon flow phenomena can emerge to give rise to unique size-dependent thermal conductivity in thin graphite. Here, we examine the thickness range for the Poiseuille phonon flow to become observable in thin graphite with the use of both deviational Monte Carlo simulation of the Peierls-Boltzmann transport equation and four-probe thermal transport measurements. As the basal-plane thermal conductivity calculated by prior first-principles theories saturates to the graphite value when the thickness is increased to five graphene layers, the phonon dispersion of graphite is used in the current calculations of thin graphite of micrometer thickness and a 23-layer thick ultrathin graphite (UTG) sample. The calculations show that diffuse surface scattering by surface defects can lead to Poiseuille phonon flow at 50 K in thin graphite with the thickness close to several micrometers but not in the 65 μm thin graphite and 23-layer UTG, where phonon scattering by the top and bottom surfaces become, respectively, much less and more frequent than the normal processes. In addition, the calculation results with the bulk graphite dispersion and diffuse surface scattering show decreased basal-plane thermal conductivity with decreasing thickness, opposite to recent thermocouple measurements of thin graphite samples. In comparison, the calculation results reveal that partially diffuse surface defect scattering can yield the four-probe measurement results of UTG samples, which are prepared here with an improved process to minimize surface contamination.

36 MATERIALS SCIENCE↗
DOE OSTI2015

From deep TLS validation to ensembles of atomic models built from elemental motions

Procedures are described for extracting the vibration and libration parameters corresponding to a given set of TLS matrices and their simultaneous validation. Knowledge of these parameters allows the generation of structural ensembles corresponding to these matrices. The translation–libration–screw model first introduced by Cruickshank, Schomaker and Trueblood describes the concerted motions of atomic groups. Using TLS models can improve the agreement between calculated and experimental diffraction data. Because the T, L and S matrices describe a combination of atomic vibrations and librations, TLS models can also potentially shed light on molecular mechanisms involving correlated motions. However, this use of TLS models in mechanistic studies is hampered by the difficulties in translating the results of refinement into molecular movement or a structural ensemble. To convert the matrices into a constituent molecular movement, the matrix elements must satisfy several conditions. Refining the T, L and S matrix elements as independent parameters without taking these conditions into account may result in matrices that do not represent concerted molecular movements. Here, a mathematical framework and the computational tools to analyze TLS matrices, resulting in either explicit decomposition into descriptions of the underlying motions or a report of broken conditions, are described. The description of valid underlying motions can then be output as a structural ensemble. All methods are implemented as part of the PHENIX project.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Comparing optical four-flux model results with experimental data obtained by integrating sphere measurements

Four-flux theory is a way to model scattering through multiple layers of a system based on diffuse and collimated properties. When compared with measurement results obtained using an integrating sphere or a goniophotometer, an approximation is often made as the physical instrument cannot separate the collimated component from the diffuse light scattered in the forward direction. This paper tries to clarify the meaning of the word diffuse for the different cases and outlines simple corrections to improve the accuracy when comparing four-flux models and measured data based on sample haze and the geometry of the integrating sphere.

Bilokur, Maryna (ORCID:0000000191839650)↗
DOE OSTI2015

ACCELERATION OF THERMAL PROTONS BY GENERIC PHENOMENOLOGICAL MECHANISMS

We investigate heating and acceleration of protons from a thermal gas with a generic diffusion and acceleration model, and subject to Coulomb scattering and energy loss, as was done by Petrosian and East for electrons. As protons gain energy their loss to electrons becomes important. Thus, we need to solve the coupled proton–electron kinetic equation. We numerically solve the coupled Fokker–Planck equations and compute the time evolution of the spectra of both particles. We show that this can lead to a quasi-thermal component plus a high-energy nonthermal tail. We determine the evolution of the nonthermal tail and the quasi-thermal component. The results may be used to explore the possibility of inverse bremsstrahlung radiation as a source of hard X-ray emissions from hot sources such as solar flares, accretion disk coronas, and the intracluster medium of galaxy clusters. We find that the emergence of nonthermal protons is accompanied by excessive heating of the entire plasma, unless the turbulence needed for scattering and acceleration is steeper than Kolmogorov and the acceleration parameters, the duration of the acceleration, and/or the initial distributions are significantly fine-tuned. These results severely constrain the feasibility of the nonthermal inverse bremsstrahlung process producing hard X-ray emissions. However, the nonthermal tail may be the seed particles for further re-acceleration to relativistic energies, say by a shock. In the Appendix we present some tests of the integrity of the algorithm used and present a new formula for the energy loss rate due to inelastic proton–proton interactions.

79 ASTRONOMY AND ASTROPHYSICS↗