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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Disorder and diffuse scattering in single-chirality (TaSe 4 ) 2 ⁢I crystals

The quasi-one-dimensional chiral compound (TaSe 4 ) 2 I has been extensively studied as a prime example of a topological Weyl semimetal. Upon crossing its phase transition temperature $T$ CDW ≈263K, (TaSe 4 ) 2 I exhibits incommensurate charge density wave (CDW) modulations described by the well-defined propagation vector ∼(0.05,0.05,0.11), oblique to the TaSe 4 chains. Although optical and transport properties greatly depend on chirality, there is no systematic report about chiral domain size for (TaSe 4 ) 2 I. In this study, our single-crystal scattering refinements reveal a bulk iodine deficiency, and Flack parameter measurements on multiple crystals demonstrate that separate (TaSe 4 ) 2 I crystals have uniform handedness, supported by direct imaging and helicity-dependent terahertz emission spectroscopy. Our single-crystal x-ray scattering and calculated diffraction patterns identify multiple diffuse features and create a real-space picture of the temperature-dependent (TaSe 4 ) 2 I crystal structure. Further, the short-range diffuse features are present at room temperature and decrease in intensity as the CDW modulation develops. These transverse displacements, along with electron pinning from the iodine deficiency, help explain why (TaSe 4 ) 2 I behaves as an electronic semiconductor at temperatures above and below $T$ CDW , despite a metallic band structure calculated from density functional theory of the ideal structure.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Local inversion-symmetry breaking in a bismuthate high-Tc superconductor

Abstract The doped perovskite BaBiO 3 exhibits a maximum superconducting transition temperature ( T c ) of 34 K and was the first high- T c oxide to be discovered, yet pivotal questions regarding the nature of both the metallic and superconducting states remain unresolved. Although it is generally thought that superconductivity in the bismuthates is of the conventional s -wave type, the pairing mechanism is still debated, with strong electron-phonon coupling and bismuth valence or bond disproportionation possibly playing a role. Here we use diffuse x-ray scattering and Monte Carlo modeling to study the local structure of Ba 1-x K x BiO 3 across its insulator-metal boundary. We find no evidence for either long- or short-range disproportionation, which resolves a major conundrum, as disproportionation and the related polaronic effects are likely not relevant for the metallic and superconducting states. Instead, we uncover nanoscale structural correlations that break inversion symmetry, with far-reaching implications for the electronic physics. This unexpected finding furthermore establishes that the bismuthates belong to the broader classes of materials with hidden spin-orbit coupling and a tendency towards inversion-breaking displacements.

36 MATERIALS SCIENCE↗
DOE OSTI2020

TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

TurboRVB is a computational package for ab initio Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well established QMC algorithms: Variational Monte Carlo (VMC) and diffusion Monte Carlo in its robust and efficient lattice regularized variant. A key feature of the code is the possibility of using strongly correlated many-body wave functions (WFs), capable of describing several materials with very high accuracy, even when standard mean-field approaches [e.g., density functional theory (DFT)] fail. The electronic WF is obtained by applying a Jastrow factor, which takes into account dynamical correlations, to the most general mean-field ground state, written either as an antisymmetrized geminal power with spin-singlet pairing or as a Pfaffian, including both singlet and triplet correlations. This WF can be viewed as an efficient implementation of the so-called resonating valence bond (RVB) Ansatz, first proposed by Pauling and Anderson in quantum chemistry [L. Pauling, The Nature of the Chemical Bond (Cornell University Press, 1960)] and condensed matter physics [P.W. Anderson, Mat. Res. Bull 8, 153 (1973)], respectively. The RVB Ansatz implemented in TurboRVB has a large variational freedom, including the Jastrow correlated Slater determinant as its simplest, but nontrivial case. Moreover, it has the remarkable advantage of remaining with an affordable computational cost, proportional to the one spent for the evaluation of a single Slater determinant. Therefore, its application to large systems is computationally feasible. The WF is expanded in a localized basis set. Several basis set functions are implemented, such as Gaussian, Slater, and mixed types, with no restriction on the choice of their contraction. The code implements the adjoint algorithmic differentiation that enables a very efficient evaluation of energy derivatives, comprising the ionic forces. Thus, one can perform structural optimizations and molecular dynamics in the canonical NVT ensemble at the VMC level. For the electronic part, a full WF optimization (Jastrow and antisymmetric parts together) is made possible, thanks to state-of-the-art stochastic algorithms for energy minimization. In the optimization procedure, the first guess can be obtained at the mean-field level by a built-in DFT driver. The code was efficiently parallelized by using a hybrid MPI-OpenMP protocol, which is also an ideal environment for exploiting the computational power of modern Graphics Processing Unit accelerators.

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

Studies of Reynolds stress and the turbulent generation of edge poloidal flows on the HL-2A tokamak

Several new results on the physics linking edge poloidal flows to turbulent momentum transport are reported. These are based on experiments on the HL-2A tokamak. Significant deviation from the neoclassical prediction for mean poloidal flow in Ohmic and electron cyclotron resonance heating (ECRH) heated L-mode discharges is derived from direct measurement of the turbulent Reynolds stress. The deviation increases prominently with ECRH power. The turbulent poloidal viscosity is synthesized from fluctuation data, and is found to be comparable to the turbulent particle diffusivity. The intrinsic poloidal torque characterized by the divergence of the non-diffusive residual stress is deduced from synthesis for the first time in a tokamak plasma. Experimental evidence which demonstrates the dynamics of spectral symmetry breaking in drift wave turbulence is in good agreement with the development of the poloidal torque. Finally, taken together, these results elucidate the connections between power injection, turbulence development, pressure gradient and residual stress from symmetry breaking.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Generalized hydrodynamics, quasiparticle diffusion, and anomalous local relaxation in random integrable spin chains

We report on the nonequilibrium dynamics of random spin chains that remain integrable (i.e., solvable via Bethe ansatz): because of correlations in the disorder, these systems escape localization and feature ballistically spreading quasiparticles. We derive a generalized hydrodynamic theory for dynamics in such random integrable systems, including diffusive corrections due to disorder, and use it to study nonequilibrium energy and spin transport. We demonstrate that diffusive corrections to the ballistic propagation of quasiparticles can arise even in noninteracting settings, in sharp contrast to clean integrable systems. This suggests that operator fronts broaden diffusively in random integrable systems. By tuning parameters in the disorder distribution, one can drive this model through an unusual phase transition, between a phase where all wave functions are delocalized and a phase in which low-energy wave functions are quasilocalized (in a sense we specify). Both phases have ballistic transport; however, in the quasilocalized phase, local autocorrelation functions decay with an anomalous power law, and the density of states diverges at low energy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Stochastic and mixed density functional theory within the projector augmented wave formalism for simulation of warm dense matter

Stochastic density functional theory (DFT) and mixed stochastic-deterministic DFT are burgeoning approaches for the calculation of the equation of state and transport properties in materials under extreme conditions. In the intermediate warm dense matter regime, a state between correlated condensed matter and kinetic plasma, electrons can range from being highly localized around nuclei to delocalized over the whole simulation cell. The plane-wave basis pseudopotential approach is thus the typical tool of choice for modeling such systems at the DFT level. Unfortunately, stochastic DFT methods scale as the square of the maximum plane-wave energy in this basis. To reduce the effect of this scaling and improve the overall description of the electrons within the pseudopotential approximation, we present stochastic and mixed DFT approaches developed and implemented within the projector augmented wave formalism. In conclusion, we compare results between the different DFT approaches for both single-point and molecular dynamics trajectories and present calculations of self-diffusion coefficients of solid density carbon from 1 to 50 eV.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Modular low cost trackerless spectral sensor

A non-tracking solar sensor device and systems. The non-tracking solar sensor system includes a transparent hemispherical dome enclosure for receiving light. A diffuser is disposed with the enclosure for diffusing the light. A photodiode sensor array senses at least one discrete wavelength of the diffused light. A data acquisition module is configured to receive a sensor signal from the sensor array, the signal indicative of light quality at least one discrete wave band for processing via a processor module.

Armijo, Kenneth M.↗
DOE OSTI2024

Resistive drift wave turbulence and anomalous transport of multi-species plasma

Anomalous transport of multi-species plasma is considered with the generalized Hasegawa–Wakatani model. It is shown that the transport of all plasma species is described by fractional diffusion equations with the same effective diffusion coefficient. Strongly enhanced perturbations of heavy impurity density are found in long-living plasma flow vortices.

Physics↗
DOE OSTI2024

Modeling Microwave-Enhanced Chemical Vapor Infiltration Process for Preventing Premature Pore Closure

The chemical vapor infiltration (CVI) process involves infiltrating a porous preform with reacting gases that undergo chemical transformation at high temperatures to deposit the ceramic phase within the pores, ultimately leading to a dense composite. The conventional CVI process in composite manufacturing needs to follow an isothermal approach to minimize temperature differences between the external and internal surfaces of the preform, ensuring that reactive gases infiltrate internal pores before external surfaces seal. Here, this study addresses the challenge of premature pore closure in CVI processes through microwave heating. A frequency-domain microwave solver is developed in OpenFOAM to investigate volumetric heating mechanisms within the preform. Through numerical studies, we demonstrate the capability of microwave heating of creating an inside-out temperature inversion. This inversion accelerates reactions proximal to the preform center, effectively mitigating the risk of premature external pore closure and ensuring uniform densification. The results reveal a significant enhancement in temperature inversion when high-permittivity reflectors are incorporated to generate resonant waves. This microwave heating strategy is then coupled with high-fidelity direct numerical simulation (DNS) of reacting flow, enabling the analysis of resulting densification processes. The DNS includes detailed chemistry and realistic diffusion coefficients. The numerical results can be used to estimate the impact of microwave-induced temperature inversion on densification in productions.

42 ENGINEERING↗
DOE OSTI2026

Direct Measurement of Diffusion Coefficients: Evidence for Diffusive Stochastic Heating in Collisionless Plasmas

Open questions in collisionless plasma dissipation can be addressed using space-based observations in different astrophysical environments, with implications for both astrophysical and laboratory plasma systems. We study a low-𝛽, highly imbalanced, sub-Alfvénic stream observed by Parker Solar Probe (PSP) to identify and distinguish between signatures of stochastic heating (SH) and resonant heating (RH) by parallel ion cyclotron waves (∥-ICWs). Prior work studying this stream [Trevor A. Bowen et al., Stochastic heating in the sub-Alfvénic solar wind, Phys. Rev. Lett. 135, 255201 (2025)] showed that the SH rate, accounting for intermittency, matched the amplitude of the local energy transfer (LET) rate, while the RH rate did not. This comparison relied on a number of assumptions regarding the nature of the diffusive process and the calculation of the LET rate. We introduce a novel technique of inverting the proton guiding center equation to empirically measure velocity-space diffusion coefficients using three-dimensional proton velocity distribution functions, from the ion electrostatic analyzer (the Solar Probe Analyzer for Ions) on PSP. Measured diffusion coefficients are used to determine phase-space heating rates, leading to a calculation of a fully kinetic heating rate independent of assumptions made in prior work. We show that scale-dependent analytic expressions for SH via noncoherent fluctuations match the empirical measurements from PSP data, provided that we account for intermittency in the heating calculation. In contrast, the derived heating rates for SH that accounts for the effects of the helicity barrier and heating rates for RH via ∥-ICWs do not peak in the same region of velocity space as the empirical measurements, nor do they reach the required magnitude. Our approach provides novel methodology to uniquely identify and constrain heating processes in collisionless plasmas and shows evidence of a Fokker-Planck-like diffusive process in the near-Sun solar wind.

Plasma kinetic theory↗
DOE OSTI2021

Multipoint Observations of Quasiperiodic Emission Intensification and Effects on Energetic Electron Precipitation

The two Van Allen Probes simultaneously recorded a coherently modulated quasiperiodic (QP) emission that persisted for 3 h. The magnetic field pulsation at the locations of the two satellites showed a substantial difference, and their frequencies were close to but did not exactly match the repetition frequency of QP emissions for most of the time, suggesting that those coherent QP emissions probably originated from a common source, which then propagated over a broad area in the magnetosphere. The QP emissions were amplified by local anisotropic electron distributions, and their large-scale amplitudes were modulated by the plasma density. A novel observation of this event is that chorus waves at frequencies above QP emissions exhibit a strong correlation with QP emissions. Those chorus waves intensified when the QP emissions reach their peak frequency. This indicates that embryonic QP emissions may be critical for its own intensification as well as chorus waves under certain circumstances. A Low-Earth-Orbit POES satellite observed enhanced energetic electron precipitation in conjunction with the Van Allen Probes, providing direct evidence that QP emissions precipitate energetic electrons into the atmosphere. Finally, this scenario is quantitatively confirmed by our quasilinear diffusion simulation results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Substrate thermal conductivity controls the ability to manufacture microstructures via laser-induced direct write

In controlling the thermal properties of the surrounding environment, we provide insight into the underlying mechanisms driving the widely used laser direct write method for additive manufacturing. In this study, we find that the onset of silver nitrate reduction for the formation of direct write structures directly corresponds to the calculated steady-state temperature rises associated with both continuous wave and high-repetition rate, ultrafast pulsed laser systems. Furthermore, varying the geometry of the heat affected zone, which is controllable based on in-plane thermal diffusion in the substrate, and laser power, allows for control of the written geometries without any prior substrate preparation. In conclusion, these findings allow for the advance of rapid manufacturing of micro- and nanoscale structures with minimal material constraints through consideration of the laser-controllable thermal transport in ionic liquid/substrate media.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Innovative compact braze-free accelerating cavity

We report that high energy physics experiments using particle accelerators as well as industrial and medical applications are continuously seeking more compact, robust and cheaper accelerating structures. As of today, stable operating gradients, exceeding 100 MV/m, have been demonstrated by the SLAC group in the X-Band (11.424 GHz). These experiments show that hard structures, fabricated without high-temperature processes, achieve a better high gradient performance in terms of accelerating gradients. Therefore, we present an innovative and compact type of accelerating cavity that avoids any high-temperature processes like brazing or diffusion bonding. All cells are joined together by means of specifically designed and proprietary screws which ensure good vacuum and RF contacts. Two three-cell standing-wave accelerating structures, designed to operate in the pi-mode at 11.424 GHz, have been successfully built and cold tested. In order to guarantee a vacuum envelope and mechanically robust assembly, we used the Electron Beam Welding (EBW) and the Tungsten Inert Gas (TIG) processes. Lastly, this work has been carried out in the framework of a funded project by the Vth Committee of the INFN for the Laboratori Nazionali di Frascati (LNF), within a large international collaboration between LNF, SLAC and KEK for the development of X-Band accelerating cavities using "hard structure" technology.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Influence of the Wavefunction Distribution on Exciton Dissociation in Electric Field

We show that the dissociation threshold of an exciton, a bound electron-hole pair, by an electric field is mainly determined by its energy: as expected, the dissociation voltage decreases with increasing exciton energy. However, within the multiplet of states belonging to a particular principal quantum number n, the dissociation voltage rises with increasing state energy, in contrast to the expectations based on energy arguments. This behavior is demonstrated for the yellow exciton states of Cu{sub 2}O and is attributed to the distribution of the wavefunction in the potential landscape, where the lower (higher) lying state in the multiplet is shifted away (towards) the tunnel barrier.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Modelling of the EAST lower-hybrid current drive experiment using GENRAY/CQL3D and TORLH/CQL3D

The coupled GENRAY‐CQL3D code has been used to do systematic ray‐tracing and Fokker‐Planck analysis for EAST Lower Hybrid wave Current Drive (LHCD) experiments. Despite being in the weak absorption regime, the experimental level of LH current drive is successfully simulated, by taking into account the variations in the parallel wavenumber due to the toroidal effect. The effect of radial transport of the fast LH electrons in EAST has also been studied, which shows that a modest amount of radial transport diffusion can redistribute the fast LH current significantly. Taking advantage of the new capability in GENRAY, the actual Scrape Off Layer (SOL) model with magnetic field, density, temperature, and geometry is included in the simulation for both the lower and the higher density cases, so that the collisional losses of Lower Hybrid Wave (LHW) power in the SOL has been accounted for, which together with fast electron losses can reproduce the LHCD experimental observations in different discharges of EAST. We have also analyzed EAST discharges where there is a significant ohmic contribution to the total current, and good agreement with experiment in terms of total current has been obtained. Also, the full‐wave code TORLH has been used for the simulation of the LH physics in the EAST, including full‐wave effects such as diffraction and focusing which may also play an important role in bridging the spectral gap. The comparisons between the GENRAY and the TORLH codes are done for both the Maxwellian and the quasi‐linear electron Landau damping cases. These simulations represent an important addition to the validation studies of the GENRAY‐CQL3D and TORLH models being used in weak absorption scenarios of tokamaks with large aspect ratio.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Multi-arrival infrasound from meteoroids: Fragmentation signatures versus propagation effects in a fine-scale layered atmosphere

Infrasonic signatures of meteoroid fragmentation are frequently ambiguous: do multiple arrivals signify a complex breakup or merely the distorting effects of a layered atmosphere? Resolving this ambiguity is critical for accurate energy estimates and source reconstruction. In this study, we address this challenge by analyzing a unique regional dataset of well-constrained meteoroid events observed by the Southern Ontario Meteor Network and the co-located Elginfield Infrasound Array. We employ pseudo-differential parabolic equation (PPE) simulations to quantify how fine-scale gravity-wave structures in the stratosphere and lower thermosphere modify acoustic waveforms at ranges <300 km. Our modeling reveals that while fine-scale layering can stretch signals and generate diffuse oscillatory tails, it does not produce discrete, high-amplitude pulse splitting at ranges below ∼140 km. By applying these results to the rare multi-arrival event 20060305, we demonstrate that its distinct double arrival at 100 km range is inconsistent with atmospheric multipathing and provides definitive evidence of separate fragmentation episodes. These findings establish new diagnostic criteria for separating source physics from propagation artifacts, improving the reliability of infrasound as a monitoring tool for natural bolides, space debris re-entries, and catastrophic launch failures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Constraining the Varied Response of Northern Hemisphere Winter Circulation Waviness to Climate Change

Abstract While a large latitudinal displacement of the westerly jet brings about disproportionate socioeconomic impacts over Northern Hemisphere midlatitude continents, it is not well understood as to whether the winter circulation will become wavier or less in response to climate change. Here, using observations and large ensembles of climate models, we show that changes in atmospheric waviness can be estimated from the optimal structures of the westerly jet for wavier circulation, which are obtained from an advection‐diffusion model. Thus, the changes in westerly jet structure in climate models under climate change provide a physical constraint on changes in atmospheric waviness, indicating that the North Atlantic wave activity will experience a robust decline in a warmer climate, while future North Pacific wave activity is obscured by model uncertainty rather than internal variability. These findings highlight the changes to jet stream structure as a constraint for regional circulation waviness in a changing climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Alpha particle channeling in ITER

Alpha particle channeling, the attempt to extract energy from high-energy fusion alpha particles using a combination of high- and low-frequency waves introduced in the plasma with antennae, is studied using a guiding center code. We examine the effect of the combination of cooling caused by a cyclotron mode, particle diffusion due to Alfvén modes introduced for ash removal, the inclusion of microturbulent diffusion, and the slowing down of the alpha particles on electrons. Induced cooling is achieved with a cyclotron resonance, producing additional losses of particles above 3.5 MeV in an amount about equal to the prompt loss. The removal of the low-energy cooled particles by additional modes or by microturbulent diffusion is the hardest challenge for alpha channeling. The cooled alpha particles remain deep in the plasma center, so for this removal, the method used must be capable of providing transport from the plasma center to the edge without also causing losses of high-energy particles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗