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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 OSTI2023

Weak trimerization in the frustrated two-dimensional triangular Heisenberg antiferromagnet Lu y Y 1-y MnO 3

To understand the 2D triangular Heisenberg antiferromagnetic system, we investigated the magnetic structures and the dynamics of Lu y Y 1-y MnO 3 in detail. The substitutions are adjusted to the Mn atomic position close to x Mn =$\frac{1}{3}$. The neutron powder diffraction data claims that the magnetic structure of Lu y Y 1-y MnO 3 is described as a mixture of Γ 3 (P6' 3 cm') and Γ 4 (P6' 3 c'm) at the x Mn position for y=0.15, 0.30, and 0.45. The ratio of Γ 3 and Γ 4 depends on temperature and composition and the fraction of Γ 3 increases upon cooling, while no clear trimerization was observed at the xMn position. We estimated exchange parameters from the analysis of the low-energy part of the spin waves. The results showed a weak trimerization effect on cooling because the nearest-neighbor exchange interaction is slightly enhanced. The temperature dependence of the spin-wave dispersion around the Γ point shows that the spin gap closes with increasing temperature because the exchange interactions in the nearest Mn-Mn neighbor become smaller. Gapless diffusive magnetic excitation from a Mn triangular lattice has been observed in a wide range in Q and E space of Lu y Y 1-y MnO 3 . We found that Lu 0.3 Y 0.7 MnO 3 could be an ideal case to investigate the trimerization, frustrated magnetism, and magnetoelastic coupling often observed in two-dimensional triangular lattice Heisenberg antiferromagnet systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Electronic structure and lattice dynamics of 1⁢𝑇−VSe 2 : Origin of the three-dimensional charge density wave

To characterize in detail the charge density wave (CDW) transition of 1⁢𝑇−VSe 2 , its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and inelastic x-ray scattering, and state-of-the-art first-principles density functional theory calculations. Resonant elastic x-ray scattering does not show any resonant enhancement at either V or Se, indicating that the CDW peak at the 𝐾 edges describes a purely structural modulation of the electronic ordering. ARPES experiments identify (i) a pseudogap at 𝑇 > 𝑇⁢ CDW , which leads to a depletion of the density of states in the ML-M'L' plane at 𝑇 < 𝑇⁢ CDW , and (ii) anomalies in the electronic dispersion reflecting a sizable impact of phonons on it. A diffuse scattering precursor, characteristic of soft phonons, is observed at room temperature (RT) and leads to the full collapse of the low-energy phonon (𝜔 1 ) with propagation vector (0.25 0 −0.3) r.l.u. Here, we show that the frequency and linewidth of this mode are anisotropic in momentum space, reflecting the momentum dependence of the electron-phonon interaction (EPI), hence demonstrating that the origin of the CDW is, to a much larger extent, due to the momentum dependent EPI with a small contribution from nesting. The pressure dependence of the 𝜔 1 soft mode remains nearly constant up to 13 GPa at RT, with only a modest softening before the transition to the high-pressure monoclinic C2/m phase. The wide set of experimental data is well captured by our state-of-the art first-principles anharmonic calculations with the inclusion of van der Waals corrections in the exchange-correlation functional. The comprehensive description of the electronic and dynamical properties of VSe 2 reported here adds important pieces of information to the understanding of the electronic modulations in the family of transition-metal dichalcogenides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Local and statistical maps of lightning-generated wave power density estimated at the Van Allen Probes footprints from the World-Wide Lightning Location Network database

We introduce a new method that uses the World-Wide Lightning Location Network (WWLLN) to estimate both the local and the drift lightning power density at the Van Allen Probes footprints during 4.3 years (~2x10 8 strokes.). The ratio of the drift power density to the local power density defines a time-resolved WWLLN-based model of lightning-generated wave (LGW) power density ratio, $\mathcal{R_{WWLLN}}$. $\mathcal{R_{WWLLN}}$ is computed every ~34s. This ratio multiplied by the time-resolved LGW intensity measured by the Probes allows direct computation of pitch angle diffusion coefficients used in radiation belts codes. According to Statistical analysis, the median power density ratio is $\mathcal{\hat{R}_{WWLLN}}$ = 0.3 - 4 over the Americas. Elsewhere, $\mathcal{\hat{R}_{WWLLN}}$ > 1 in general. Over oceans, $\mathcal{\hat{R}_{WWLLN}}$ is larger than ~10 and varies with season (x2.5 from winter to summer). The yearly median $\mathcal{\hat{R}_{WWLLN}}$ decays as $\mathcal{\hat{R}_{WWLLN}}$~9.9/L 0.91 . The strong geographical and temporal variation should be kept in assessing effects in space. $\mathcal{R_{WWLLN}}$> 1 suggests significant LGW effects in the inner belt.

58 GEOSCIENCES↗
DOE OSTI2022

Local measurement of bulk thermal diffusivity using photothermal radiometry

Here, an experimental methodology using photothermal radiometry is developed for the accurate measurement of bulk thermal diffusivity of nuclear fuels and materials irradiated to high doses. Under these conditions, nuclear fuels, such as uranium oxide, and moderator materials, such as graphite, become friable, which requires characterization techniques that can accommodate irregularly shaped fragments. Photothermal radiometry, a good candidate for this application, involves locally heating a sample by using a laser and measuring the temperature field by monitoring blackbody radiation. The interaction volume for this study, less than a millimeter, is carefully chosen to sample a statistically significant number of large-scale structural features, such as pores and gas filled bubbles, and is small enough that the sample fragments can be treated as a thermal half-space. The thermal diffusivity standards considered in this study cover a range of thermal diffusivities representative of both fresh and spent nuclear fuels. We also consider a sample having a porous microstructure representative of large-scale structures found in materials irradiated to high doses. Our measurement methodology circumvents complex thermal wave models that address optical diffraction, nonlinear transfer function associated with blackbody radiation, and finite sample size effects. Consequently, the large measurement uncertainty associated with modeling these effects can be avoided. While the emphasis here is on nuclear fuels and materials, this measurement approach is well suited to measure thermal transport in a variety of technologically important materials associated with advanced synthesis techniques. Examples range from small, exotic single crystals grown using hydrothermal growth techniques to additively manufactured components having complex geometries.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Weighted nodal domain averages of eigenstates for quantum Monte Carlo and beyond

In this report we study the nodal properties of many-body eigenstates of stationary Schrödinger equation that affect the accuracy of real-space quantum Monte Carlo calculations. In particular, we introduce weighted nodal domain averages that provide a new probe of nodal surfaces beyond the usual expectations. Particular choices for the weight function reveal, for example, that the difference between two arbitrary fermionic eigenvalues is given by the nodal hypersurface integrals normalized by overlaps with the bosonic ground state of the given Hamiltonian. Noninteracting and fully interacting Be atom with corresponding almost exact and approximate wave functions are used to illustrate several aspects of these concepts. Variational formulations that employ different weights are proposed for prospective improvement of nodes in variational and fixed-node diffusion Monte Carlo calculations.

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

Predicting the Slowing of Stellar Differential Rotation by Instability-driven Turbulence

Abstract Differentially rotating stars and planets transport angular momentum (AM) internally due to turbulence at rates that have long been a challenge to predict reliably. We develop a self-consistent saturation theory, using a statistical closure approximation, for hydrodynamic turbulence driven by the axisymmetric Goldreich–Schubert–Fricke instability at the stellar equator with radial differential rotation. This instability arises when fast thermal diffusion eliminates the stabilizing effects of buoyancy forces in a system where a stabilizing entropy gradient dominates over the destabilizing AM gradient. Our turbulence closure invokes a dominant three-wave coupling between pairs of linearly unstable eigenmodes and a near-zero frequency, viscously damped eigenmode that features latitudinal jets. We derive turbulent transport rates of momentum and heat and provide them in analytic forms. Such formulae, free of tunable model parameters, are tested against direct numerical simulations; the comparison shows good agreement. They improve upon prior quasi-linear or “parasitic saturation” models containing a free parameter. Given model correspondences, we also extend this theory to heat and compositional transport for axisymmetric thermohaline-instability-driven turbulence in certain regimes.

Astronomy & Astrophysics↗
DOE OSTI2019

Electromagnetic wave propagation based upon spectral-element methodology in dispersive and attenuating media

SUMMARY We build on mathematical equivalences between Maxwell’s wave equations for an electromagnetic medium and elastic seismic wave equations. This allows us to readily model Maxwell’s wave propagation in the spectral-element codes SPECFEM2D and SPECFEM3D, written for acoustic, viscoelastic and poroelastic seismic wave propagation, providing the ability to handle complex geometries, inherent to finite-element methods and retaining the strength of exponential convergence and accuracy due to the use of high-degree polynomials to interpolate field functions on the elements, characteristic to spectral-element methods (SEMs). Attenuation and dispersion processes related to the frequency dependence of dielectric permittivity and conductivity are also included using a Zener model, similar to shear attenuation in viscoelastic media or viscous diffusion in poroelastic media, and a Kelvin–Voigt model, respectively. Ability to account for anisotropic media is also discussed. Here, we limit ourselves to certain dielectric permittivity tensor geometries, in order to conserve a diagonal mass matrix after discretization of the system of equations. Doing so, simulation of Maxwell’s wave equations in the radar frequency range based on SEM can be solved using explicit time integration schemes well suited for parallel computation. We validate our formulation with analytical solutions. In 2-D, our implementation allows for the modelling of both a transverse magnetic (TM) mode, suitable for surface based reflection ground penetration radar type of applications, and a transverse electric (TE) mode more suitable for crosshole and vertical radar profiling setups. Two 2-D examples are designed to demonstrated the use of the TM and TE modes. A 3-D example is also presented, which allows for the full TEM solution, different antenna orientations, and out-of-plane variations in material properties.

58 GEOSCIENCES↗
DOE OSTI2023

Laboratory Study of Collisionless Magnetic Reconnection

A concise review is given on the past two decades’ results from laboratory experiments on collisionless magnetic reconnection in direct relation with space measurements, especially by the Magnetospheric Multiscale (MMS) mission. Highlights include spatial structures of electromagnetic fields in ion and electron diffusion regions as a function of upstream symmetry and guide field strength, energy conversion and partitioning from magnetic field to ions and electrons including particle acceleration, electrostatic and electromagnetic kinetic plasma waves with various wavelengths, and plasmoid-mediated multiscale reconnection. Combined with the progress in theoretical, numerical, and observational studies, the physics foundation of fast reconnection in collisionless plasmas has been largely established, at least within the parameter ranges and spatial scales that were studied. Immediate and long-term future opportunities based on multiscale experiments and space missions supported by exascale computation are discussed, including dissipation by kinetic plasma waves, particle heating and acceleration, and multiscale physics across fluid and kinetic scales.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Floquet stability analyses of stratified oscillating boundary layers on adiabatic slopes

The presence of a no-slip, impermeable, adiabatic, sloped boundary in an otherwise quiescent, stably stratified, Boussinesq flow generates baroclinic vorticity within a diffusive boundary layer. Such conditions are typical of the oscillating boundary layers on adiabatic abyssal slopes, sloped lake bathymetry and sloped coastal bathymetry in the absence of high-wavenumber internal waves, mean flows, far-field turbulence on larger scales, and resonant tidal–bathymetric interaction. We investigate the linear stability of the oscillating flow within non-dimensional parameter space typical of the $M_2$ tide and hydraulically smooth, middle-latitude abyssal slopes through Floquet linear stability analysis. The flow dynamics depends on three non-dimensional variables: the Reynolds number for Stokes’ second problem, the Prandtl number, and a frequency ratio that accounts for the resonance conditions ($C$, criticality) of the buoyant restoring force and the tidal forcing. The Floquet analysis results suggest that oscillating laminar boundary layers on adiabatic abyssal slopes are increasingly unstable as Reynolds number, criticality parameter and/or spanwise disturbance wavenumber are increased. We also show that the two-dimensional Floquet linear instability necessarily generates three-dimensional baroclinic vorticity, which suggests that the evolution of the gravitational instabilities may be nonlinear as $t→∞$.

42 ENGINEERING↗
DOE OSTI2021

A unified theory of zonal flow shears and density corrugations in drift wave turbulence

A unified theory of zonal flow shears and density corrugations in drift wave turbulence is presented. Polarization and density advection beat excitation are studied in combination with modulational response. Noise is driven by two-time flux correlation. While the effective zonal flow eddy viscosity can go negative, the zonal diffusivity is positive definite. There is no inverse cascade of density corrugation. The connection between avalanches and corrugations is discussed. Here, the zonal cross-correlation is identified and calculated. Conditions for alignment of zonal shears and corrugation gradients are determined, and the implications for staircase structure are discussed. We show that the synergy of beat noise and modulational effects is stronger than either alone. Strong zonal flows can be excited well below the modulational instability threshold. In the context of L–H transition, zonal noise quenches turbulence overshoot by eliminating the threshold for zonal flow excitation. The power threshold for L–H transition is lowered.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Diffusion quantum Monte Carlo approach to the polaritonic ground state

Making and using polaritonic states (i.e., hybrid electron-photon states) for chemical applications has recently become one of the most prominent and active fields that connects the communities of chemistry and quantum optics. Modeling of such polaritonic phenomena using ab initio approaches calls for new methodologies, leading to the reinvention of many commonly used electronic structure methods, such as Hartree-Fock, density functional, and coupled cluster theories. Here in this work, we explore the formally exact diffusion quantum Monte Carlo approach to obtain numerical solutions to the polaritonic ground state during the dissociation of the H 2 molecular system. Here, we examine various electron-nuclear-photon properties throughout the dissociation, such as changes to the minimum of the cavity Born-Oppenheimer surface, the localization of the electronic wave function, and the average mode occupation. Finally, we directly compare our results to that obtained with state-of-the-art, yet approximate, polaritonic coupled cluster approaches.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Gravito-turbulence and dynamo in poorly ionized protostellar discs – I. Zero-net-flux case

In their early stages, protoplanetary discs are sufficiently massive to undergo gravitational instability (GI). This instability is thought to be involved in mass accretion, planet formation via gas fragmentation, the generation of spiral density waves, and outbursts. A key and very recent area of research is the interaction between the GI and magnetic fields in young protoplanetary discs, in particular whether this instability is able to sustain a magnetic field via a dynamo. We conduct 3D, stratified shearing-box simulations using two independent codes, PLUTO and Athena++, to characterize the GI dynamo in poorly ionized protostellar discs subject to ambipolar diffusion. We find that the dynamo operates across a large range of ambipolar Elssaser number Am (which characterizes the strength of ambipolar diffusion) and is particularly strong in the regime Am = 10–100, with typical magnetic to thermal energy ratios of order unity. The dynamo is only weakly dependent on resolution (at least for Am ≲ 100), box size, and cooling law. The magnetic field is produced by the combination of differential rotation and large-scale vertical roll motions associated with spiral density waves. Our results have direct implications for the dynamo process in young protoplanetary discs and possibly some regions of active galactic nucleus discs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Mesoscale shock structure in particulate composites

Multiscale experiments in heterogeneous materials and the knowledge of their physics under shock compression are limited. Here, this study examines the multiscale shock response of particulate composites comprised of soda-lime glass particles in a PMMA matrix using full-field high speed digital image correlation (DIC) for the first time. Normal plate impact experiments, and complementary numerical simulations, are conducted at stresses ranging from 1.1 - 3.1 GPa to elucidate the mesoscale mechanisms responsible for the distinct shock structure observed in particulate composites. The particle velocity from the macroscopic measurement at continuum scale shows a relatively smooth velocity profile, with shock thickness decreasing with an increase in shock stress, and the composite exhibits strain rate scaling as the second power of the shock stress. In contrast, the mesoscopic response was highly heterogeneous, which led to a rough shock front and the formation of a train of weak shocks traveling at different velocities. Additionally, the normal shock was seen to diffuse the momentum in the transverse direction, affecting the shock rise and the rounding-off observed at the continuum scale measurements. The numerical simulations indicate that the reflections at the interfaces, wave scattering, and interference of these reflected waves are the primary mechanisms for the observed rough shock fronts.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Modeling the Dynamics of Energetic Protons in Earth's Inner Magnetosphere

Recently, Van Allen Probes data have revealed the interesting energy-dependent dynamics of energetic protons in Earth's inner magnetosphere. To quantify the role of radial diffusion and charge exchange to the observed energy-dependent dynamics of ring current protons, a 1D radial diffusion model with charge exchange loss is implemented. The observed proton flux over the long-term period of November 2012 to September 2013 is first converted to phase space densities, which are then simulated by our model driven by an outer boundary condition at L* = 5.5 derived from the data. The simulation results show that our model generally captures the transport and acceleration of energetic protons at μ = 30, 50, and 80 MeV/G and K = 0.11 G 1/2 R E , suggesting that radial diffusion is the dominant source mechanism for >75 keV protons at L* = 3.5–5.5. Additionally, the observed fast decay of protons at lower μ and slow decay at higher μ are well captured by the model, demonstrating the dominant role of charge exchange in explaining the observed energy-dependent proton decay. For higher μ protons, prompt losses of protons on the time scale of hours are observed over a wide range of L*, which is too fast to be explained by charge exchange. Some of the prompt losses at high L* regions are reproduced by the model with outward radial diffusion to the outer boundary. However, many prompt losses observed at lower L* regions are not captured by the model, which could be due to other loss mechanisms including electromagnetic ion cyclotron wave scattering and field line curvature scattering.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Ultrasonic Application of Nanostructured Coatings on Metals

A method is developed for applying metallic, intermetallic, or ceramic coatings to a metal surface by means of ultrasound (high-frequency acoustic vibrations). The method may also be used to reinforce metallic surfaces by means of particles of another metal or ceramic. Under the action of ultrasound, chemical reactions and solid-phase diffusion are accelerated. That is accompanied by strong adhesion of the metal matrix to the particles; solid-phase transformations; and the formation of intermetallides, oxides, carbides, nitrides, and other compounds, depending on the surrounding gas and the powder composition. As a result, a composite coating or layer with nanostructure or microstructure is formed on the surface.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

On the study of hydrodynamic instabilities in the presence of background magnetic fields in high-energy-density plasmas

Blast-wave-driven hydrodynamic instabilities are studied in the presence of a background B-field through experiments and simulations in the high-energy-density (HED) physics regime. In experiments conducted at the Laboratoire pour l’utilisation des lasers intenses (LULI), a laser-driven shock-tube platform was used to generate a hydrodynamically unstable interface with a prescribed sinusoidal surface perturbation, and short-pulse x-ray radiography was used to characterize the instability growth with and without a 10-T B-field. The LULI experiments were modeled in FLASH using resistive and ideal magnetohydrodynamics (MHD), and comparing the experiments and simulations suggests that the Spitzer model implemented in FLASH is necessary and sufficient for modeling these planar systems. These results suggest insufficient amplification of the seed B-field, due to resistive diffusion, to alter the hydrodynamic behavior. Although the ideal-MHD simulations did not represent the experiments accurately, they suggest that similar HED systems with dynamic plasma-β (=2μ0ρv2/B2) values of less than ∼100 can reduce the growth of blast-wave-driven Rayleigh–Taylor instabilities. These findings validate the resistive-MHD FLASH modeling that is being used to design future experiments for studying B-field effects in HED plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Field theory and a structure-preserving geometric particle-in-cell algorithm for drift wave instability and turbulence

A field theory and the associated structure-preserving geometric particle-in-cell (PIC) algorithm are developed to study low frequency electrostatic perturbations with fully kinetic ions and adiabatic electrons in magnetized plasmas. The algorithm is constructed by geometrically discretizing the field theory using discrete exterior calculus, high-order Whitney interpolation forms, and non-canonical Hamiltonian splitting method. The discretization preserves the non-canonical symplectic structure of the particle-field system, as well as the electromagnetic gauge symmetry. As a result, the algorithm is charge-conserving and possesses long-term conservation properties. Because drift wave turbulence and anomalous transport intrinsically involve multi time-scales, simulation studies using fully kinetic particles demand algorithms with long-term accuracy and fidelity. The structure-preserving geometric PIC algorithm developed adequately serves this purpose. The algorithm has been implemented in the code, tested and benchmarked using the examples of ion Bernstein waves and drift waves. We apply the algorithm to study the ion temperature gradient (ITG) instability and turbulence in a 2D slab geometry. Simulation results show that at the early stage of the turbulence, the energy diffusion is between the Bohm scaling and gyro-Bohm scaling. Finally, at later time, the observed diffusion is closer to the gyro-Bohm scaling, and density blobs generated by the rupture of unstable modes are the prominent structures of the fully developed ITG turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Magnetic excitations affected by spin-lattice coupling in the S=3/2 triangular lattice antiferromagnet Ag 2 CrO 2

Ag 2 CrO 2 is an S=3/2 triangular lattice antiferromagnet in which long-range magnetic order with a fivefold magnetic unit cell appears below the transition temperature (T N ) of 24 K. The long-range magnetic order is accompanied by a structural transition. Inelastic neutron scattering experiments were performed to investigate the magnetic interactions, anisotropy, and correlations in this material. Above T N , diffuse scattering originating from the short-ranged magnetic correlations consistent with a 120° structure was observed. Here, the magnetic excitations below T N were reproduced reasonably well using a linear spin-wave model with further-neighbor interactions and easy-axis anisotropy, which are predicted to be due to a previously proposed spin-lattice coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗