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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Uncovering Where Compensating Errors Could Hide in ENDF/B-VIII.0

Unconstrained physics spaces between two or more nuclear data observables in a library occur when their values can be simultaneously adjusted without violating the uncertainties in either differential information or simulations of relevant integral experiments. Differential data are often too imprecise to fully bound all nuclear data observables of interest for application simulations. Integral data are simulated with combinations of nuclear data so that an error in one observable may be hidden by a counterbalancing error in another. In this manner compensating errors may lurk within nuclear data libraries and these errors have the potential to undermine the predictive power of neutron transport simulations, particularly in situations where there is no conclusive validation experiment that resembles the application of interest. The EUCLID project (Experiments Underpinned by Computational Learning for Improvements in Nuclear Data) developed a preliminary workflow to identify these unconstrained physics spaces by bringing together results from a large collection of integral experiments with their simulated counter-parts as well as differential information that have a one-to-one correspondence to nuclear data. This wealth of information is processed by machine learning tools for subsequent refinement by human experts. Here, we show how the EUCLID work-flow is executed by applying it first to 239 Pu and then to 9 Be nuclear data in ENDF/B-VIII.0.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

3D turbulent reconnection: Theory, tests, and astrophysical implications

Magnetic reconnection, topological changes in magnetic fields, is a fundamental process in magnetized plasmas. It is associated with energy release in regions of magnetic field annihilation, but this is only one facet of this process. Astrophysical fluid flows normally have very large Reynolds numbers and are expected to be turbulent, in agreement with observations. In strong turbulence, magnetic field lines constantly reconnect everywhere and on all scales, thus making magnetic reconnection an intrinsic part of the turbulent cascade. We note in particular that this is inconsistent with the usual practice of magnetic field lines as persistent dynamical elements. A number of theoretical, numerical, and observational studies starting with the paper done by Lazarian and Vishniac [Astrophys. J. 517, 700–718 (1999)] proposed that 3D turbulence makes magnetic reconnection fast and that magnetic reconnection and turbulence are intrinsically connected. In particular, we discuss the dramatic violation of the textbook concept of magnetic flux-freezing in the presence of turbulence. We demonstrate that in the presence of turbulence, the plasma effects are subdominant to turbulence as far as the magnetic reconnection is concerned. The latter fact justifies a magnetohydrodynamiclike treatment of magnetic reconnection on all scales much larger than the relevant plasma scales. We discuss the numerical and observational evidence supporting the turbulent reconnection model. In particular, we demonstrate that the tearing reconnection is suppressed in 3D, and unlike the 2D settings, 3D reconnection induces turbulence that makes magnetic reconnection independent of resistivity. We show that turbulent reconnection dramatically affects key astrophysical processes, e.g., star formation, turbulent dynamo, and acceleration of cosmic rays. We provide criticism of the concept of “reconnection-mediated turbulence” and explain why turbulent reconnection is very different from enhanced turbulent resistivity and hyper-resistivity and why the latter have fatal conceptual flaws.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

A WKB based preconditioner for the 1D Helmholtz wave equation

Frequency-domain full-wave solutions to the cold-plasma problem have become ubiquitous in the study of radio frequency power in fusion plasmas. However, recent efforts at extreme levels of geometric fidelity have revealed fundamental limits in the problem size that can be solved by typical sparse direct solver based methods. These limits are of particular importance in the 3D study of RF launchers, where the number of degrees of freedom required can exceed 100 million. In such cases, it would be advantageous to solve the system via iterative means, but due to the large null space of the curl-curl operator, the convergence properties of algorithms like GMRES are poor. Here we present a physics-based preconditioner in the form of a WKB solution and demonstrate the iterative solution to the frequency-domain Helmholtz problem in 1D for several cases ranging from satisfying the WKB approximation to strongly violating it.

Green, David↗
DOE OSTI2020

High Fermi velocities and small cyclotron masses in LaAlGe

Here, we report quantum oscillation measurements of LaAlGe, a Lorentz-violating type-II Weyl semimetal with tilted Weyl cones. Very small quasiparticle masses and very high Fermi velocities were detected at the Fermi surface. Whereas three main frequencies have been observed, the angular dependence of two Fermi surface sheets indicates possible two-dimensional (2D) character despite the absence of the 2D structural features such as van der Waals bonds. Such conducting states may offer a good platform for low-dimensional polarized spin current in magnetic RAlGe (R = Ce, Pr) materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

The kinetic origin of the fluid helicity—A symmetry in the kinetic phase space

Helicity, a topological degree that measures the winding and linking of vortex lines, is preserved by ideal (barotropic) fluid dynamics. In the context of the Hamiltonian description, the helicity is a Casimir invariant characterizing a foliation of the associated Poisson manifold. Casimir invariants are special invariants that depend on the Poisson bracket, not on the particular choice of the Hamiltonian. The total mass (or particle number) is another Casimir invariant, whose invariance guarantees the mass (particle) conservation (independent of any specific choice of the Hamiltonian). In a kinetic description (e.g., that of the Vlasov equation), the helicity is no longer an invariant (although the total mass remains a Casimir of the Vlasov’s Poisson algebra). The implication is that some “kinetic effect” can violate the constancy of the helicity. To elucidate how the helicity constraint emerges or submerges, we examine the fluid reduction of the Vlasov system; the fluid (macroscopic) system is a “sub-algebra” of the kinetic (microscopic) Vlasov system. In the Vlasov system, the helicity can be conserved if a special helicity symmetry condition holds. To put it another way, breaking helicity symmetry induces a change in the helicity. We delineate the geometrical meaning of helicity symmetry and show that for a special class of flows (the so-called epi-two-dimensional flows), the helicity symmetry is written as ∂γ = 0 for a coordinate γ of the configuration space.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Cation-size mismatch as a predictive descriptor for structural distortion, configurational disorder, and valence-band splitting in II-IV-N2 semiconductors

The II-IV-N2 class of heterovalent ternary nitrides has gained significant interest as alternatives to the III-nitrides for electronic and optoelectronic applications. In this study, we apply first-principles calculations based on density functional theory to systematically investigate the effects of structural distortions due to cation size mismatch on the configurational disorder of the cation sublattice and the valence band structure in this class of materials. We find that larger size mismatch between the group-II and the group-IV cations results in stronger lattice distortions from the ideal hexagonal ratio, which in turn inhibits the propensity of these materials toward octet-rule violating cation disorder. We also demonstrate that the formation energy of a single cation antisite pair, which is fast and simple to calculate, is a strong indicator of a material's propensity toward disorder. Furthermore, the breaking of in-plane symmetry leads to a splitting of the top three valence bands at Γ, which is also directly related to the magnitude of structural distortions. Our work demonstrates that the structural and functional properties of the II-IV-N2 materials can be finely tuned through controllable structural distortions that stem from the choice of cations.

Kute, Malhar (ORCID:0000000214364564)↗
DOE OSTI2022

Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

The high computational scaling with the basis set size and the number of correlated electrons is a bottleneck limiting applications of coupled cluster algorithms, in particular for calculations based on two- or four-component relativistic Hamiltonians, which often employ uncontracted basis sets. This problem may be alleviated by replacing canonical Hartree–Fock virtual orbitals by natural orbitals (NOs). Here, in this paper, we describe the implementation of a module for generating NOs for correlated wavefunctions and, in particular, second order Møller–Plesset perturbation frozen natural orbitals (MP2FNOs) as a component of our novel implementation of relativistic coupled cluster theory for massively parallel architectures [Pototschnig et al. J. Chem. Theory Comput. 17, 5509, (2021)]. Our implementation can manipulate complex or quaternion density matrices, thus allowing for the generation of both Kramers-restricted and Kramers-unrestricted MP2FNOs. Furthermore, NOs are re-expressed in the parent atomic orbital (AO) basis, allowing for generating coupled cluster singles and doubles NOs in the AO basis for further analysis. By investigating the truncation errors of MP2FNOs for both the correlation energy and molecular properties—electric field gradients at the nuclei, electric dipole and quadrupole moments for hydrogen halides HX (X = F–Ts), and parity-violating energy differences for H 2 Z 2 (Z = O–Se)—we find MP2FNOs accelerate the convergence of the correlation energy in a roughly uniform manner across the Periodic Table. It is possible to obtain reliable estimates for both energies and the molecular properties considered with virtual molecular orbital spaces truncated to about half the size of the full spaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Tuning nonequilibrium phase transitions with inertia

In striking contrast to equilibrium systems, inertia can profoundly alter the structure of active systems. Here, we demonstrate that driven systems can exhibit effective equilibrium-like states with increasing particle inertia, despite rigorously violating the fluctuation–dissipation theorem. Increasing inertia progressively eliminates motility-induced phase separation and restores equilibrium crystallization for active Brownian spheres. This effect appears to be general for a wide class of active systems, including those driven by deterministic time-dependent external fields, whose nonequilibrium patterns ultimately disappear with increasing inertia. The path to this effective equilibrium limit can be complex, with finite inertia sometimes acting to accentuate nonequilibrium transitions. The restoration of near equilibrium statistics can be understood through the conversion of active momentum sources to passive-like stresses. Unlike truly equilibrium systems, the effective temperature is now density dependent, the only remnant of the nonequilibrium dynamics. Further, this density-dependent temperature can in principle introduce departures from equilibrium expectations, particularly in response to strong gradients. Our results provide additional insight into the effective temperature ansatz while revealing a mechanism to tune nonequilibrium phase transitions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

An extended Vlasov–Fokker–Planck approach for kinetic simulations of laser plasmas

Vlasov–Fokker–Planck simulation codes occupy an important niche in modeling laser-produced plasmas, since they are well suited to studying the effect of collisions on electron kinetic phenomena, especially energy transport. One of the most important elements of energy transport is the absorption of laser light by the plasma; however, simulating this in detail requires resolving oscillations of the laser light, whose characteristic timescale is orders of magnitude shorter than the simulation time needed to study transport physics. For this reason, most Vlasov–Fokker–Planck codes used to study electron transport in laser plasmas rely on simplified models of the laser–plasma coupling. Their underlying assumptions nominally preclude their use for modeling laser light having short-scale structure in space or time, such as broadband lasers. In this work, we derive a more general computational framework suitable for arbitrarily structured laser fields. Furthermore, our approach is based on an extended set of Vlasov–Fokker–Planck equations that separately solve for the low- and high-frequency plasma response. We implement these extended Vlasov–Fokker–Planck equations in the spherical harmonic code K2 and demonstrate the performance of the method on several laser absorption test problems, with particular attention to the judicious selection of time steps, time integrators, and spherical harmonic truncation, according to the intensity and spectrum of the laser light under consideration. Comparison with the widely used Langdon absorption operator shows the Langdon operator performs remarkably well for predicting laser heating in the simple cases considered here, even in situations that would seem to violate its underlying assumptions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Generalized Mercier stability criterion for stellarators

The Mercier criterion is a well-known stability criterion for tokamaks. It is derived from a 2 × 2 matrix eigenvalue problem arising from the expansion of resonant solutions about a singular surface where m−nq=0, with m and n being the poloidal and toroidal mode numbers, respectively, and q being the safety factor. The stability criterion is that the eigenvalues must be real, otherwise, the solution oscillates, violating the Newcomb crossing criterion. Because of the non-axisymmetry of stellarators, different toroidal as well as poloidal harmonics couple to each other. It follows that each singular surface can have multiple resonant harmonics, with multiplicity M≥1. The corresponding matrix eigenvalue problem involves a 2M×2M matrix, resulting in M pairs of positive and negative eigenvalues. The generalized stability criterion is that all eigenvalues must be real. While the original Mercier criterion can be expressed in terms of quadratures of equilibrium quantities over the singular surface, which can be evaluated anywhere, the generalized Mercier criterion can only be evaluated on rational q surfaces with a given set of resonant harmonics.

Physics↗
DOE OSTI2023

Hot electron preheat in hydrodynamically scaled direct-drive inertial confinement fusion implosions on the NIF and OMEGA

Hot electron preheat has been quantified in warm, directly driven inertial confinement fusion implosions on OMEGA and the National Ignition Facility (NIF), to support hydrodynamic scaling studies. These CH-shell experiments were designed to be hydrodynamically equivalent, spanning a factor of 40 in laser energy and a factor of 3.4 in spatial and temporal scales, while preserving the incident laser intensity of 10 15 W/cm 2 . Experiments with similarly low levels of beam smoothing on OMEGA and NIF show a similar fraction (~0.2%) of laser energy deposited as hot electron preheat in the unablated shell on both OMEGA and NIF and similar preheat per mass (~2 kJ/mg), despite the NIF experiments generating a factor of three more hot electrons (~1.5% of laser energy) than on OMEGA (~0.5% of laser energy). This is plausibly explained by more absorption of hot electron energy in the ablated CH plasma on NIF due to larger areal density, as well as a smaller solid angle of the imploding shell as viewed from the hot electron generating region due to the hot electrons being produced at a larger standoff distance in lower-density regions by stimulated Raman scattering, in contrast to in higher-density regions by two-plasmon decay on OMEGA. Finally, the results indicate that for warm implosions at intensities of around 10 15 W/cm 2 , hydrodynamic equivalence is not violated by hot electron preheat, though for cryogenic implosions, the reduced attenuation of hot electrons in deuterium–tritium plasma will have to be considered.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Validity condition for the local sheath impedance boundary condition and a nonlocal generalization

ICRF sheaths can cause unwanted interactions of high-power RF waves with material surfaces in magnetic fusion devices. In previous work, a local RF sheath impedance boundary condition (BC) was derived for use in ICRF codes together with a microscale (i.e., Debye or sheath width scale) model for obtaining the sheath impedance used in that BC. This local RF sheath BC matches the normal component of current and electrostatic potential across the sheath-plasma interface. Collapsing the matching conditions at the sheath-plasma interface to a BC depends on the assumption of scale separation, which can be violated when conditions along the local radius of curvature of the surface vary sufficiently rapidly. The validity condition is explored in this contribution, with special attention to the case where the magnetic field approaches being tangent to the surface. When the local sheath BC no longer applies, a non-local sheath BC is developed under the assumption of a more relaxed scale separation assumption. It is shown that the non-local sheath BC reduces to the previous local sheath BC under appropriate conditions. Furthermore, a surface-integrated sheath admittance parameter describes the 2D physics in the new BC.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Learning thermodynamically constrained equations of state with uncertainty

Numerical simulations of high energy-density experiments require equation of state (EOS) models that relate a material’s thermodynamic state variables—specifically pressure, volume/density, energy, and temperature. EOS models are typically constructed using a semi-empirical parametric methodology, which assumes a physics-informed functional form with many tunable parameters calibrated using experimental/simulation data. Since there are inherent uncertainties in the calibration data (parametric uncertainty) and the assumed functional EOS form (model uncertainty), it is essential to perform uncertainty quantification (UQ) to improve confidence in EOS predictions. Model uncertainty is challenging for UQ studies since it requires exploring the space of all possible physically consistent functional forms. Thus, it is often neglected in favor of parametric uncertainty, which is easier to quantify without violating thermodynamic laws. This work presents a data-driven machine learning approach to constructing EOS models that naturally captures model uncertainty while satisfying the necessary thermodynamic consistency and stability constraints. We propose a novel framework based on physics-informed Gaussian process regression (GPR) that automatically captures total uncertainty in the EOS and can be jointly trained on both simulation and experimental data sources. A GPR model for the shock Hugoniot is derived, and its uncertainties are quantified using the proposed framework. We apply the proposed model to learn the EOS for the diamond solid state of carbon using both density functional theory data and experimental shock Hugoniot data to train the model and show that the prediction uncertainty is reduced by considering thermodynamic constraints.

Sharma, Himanshu (ORCID:000900050235718X)↗
DOE OSTI2024

Artificial correlation heating in PIC simulations

The Particle-in-Cell (PIC) method, a cornerstone in plasma modeling, is widely employed for its ability to simulate kinetic phenomena in device-scale domains. Part of what makes this possible is that computational macroparticles represent many physical particles. It converges under certain constraints, including a grid spacing that resolves the Debye length and a time step small enough to respect the Courant–Friedrichs–Lewy condition and plasma frequency stability limit. Here, we introduce a new constraint necessary to avoid Artificial Correlation Heating (ACH). This requires that the macroparticle coupling strength be smaller than one, Γ ω < 1, where Γ ω ≡ Γω 2/3 ⁠, Γ = Z 2 e 2 /(4πε 0 ak B T) is the physical coupling strength, and w is the macroparticle weight. This is particularly relevant to 3D simulations of dense plasmas, which are becoming common with modern computing power. If this condition is violated, the finite macroparticle weight artificially enhances the coupling strength and causes the plasma to heat until the macroparticle coupling strength is near unity, depending on the grid resolution. A comprehensive model of ACH is developed that incorporates electron density, temperature, macroparticle weight, and grid resolution. It is then tested using PIC simulations, delineating the boundaries of the method's applicability and offering a predictive framework for ACH. Moreover, the research explores a runaway heating process induced by ACH in the presence of ionization, which can lead to numerical instability. A conclusion of this study is that the onset of ACH can impose a more stringent constraint on the macroparticle weight and average number of macroparticles per cell than what is typically expected, particularly in 3D simulations of dense plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Sound speed determination in copper shock compressed to 190 GPa

Sound speed measurements in shock compressed solids have long been valuable for the development of equations of state at extreme conditions, shock-induced phase transformations, and a comprehensive characterization of the thermophysical response of high-pressure standards. We present results from plate impact experiments to 190 GPa to determine the longitudinal sound speed in copper—an important high-pressure standard. Surprisingly, the sound speeds determined using the two most common experimental techniques—the front surface impact (FSI) approach and the release wave overtake (RWO) approach—diverge significantly for stresses greater than ~100 GPa. Further analyses, including numerical simulations, show that the FSI experiments provide the correct sound speeds and that fundamental assumptions underlying the RWO method are likely violated due to the complex release response of shock compressed copper. The sound speeds determined using the FSI approach provide for a more accurate high-pressure description of copper in dynamic compression experiments. The present findings are in contrast to the results for shock compressed silver [Wallace et al., Phys. Rev. B 104, 214106 (2021)], where both methods provided consistent sound speed results. Thus, the findings presented here demonstrate the need to experimentally verify the validity of the RWO method on a case-by-case basis. Finally, we note that even at the high stresses in the present work, the copper unloading response shows a time-dependent, quasielastic response often observed in metals at lower stresses.

36 MATERIALS SCIENCE↗
DOE OSTI2025

On resistive interchange, double tearing, and resonant and non-resonant infernal modes in spherical tokamak negative central shear discharges

We examine the linear and nonlinear stability of a sequence of reversed shear NSTX equilibria with the same toroidal current density and pressure profile but with different toroidal field strengths. All equilibria have two q = 2 surfaces and have q > 1 everywhere. For this sequence, which all have β P ∼ 0.5, as the minimum value of q decreases below about 1.4, the localized resistive interchange criterion is strongly violated, and the unstable mode with toroidal mode number n=1 changes its dominant poloidal mode number m from a (m,n)=(2,1) double tearing mode to a non-resonant (1,1) infernal mode. This (1,1) mode nonlinearly flattens both the current density and the pressure near the magnetic axis. The higher-n unstable modes are all resistive infernal modes localized around the surface where q has a minimum and the magnetic shear vanishes. They generally saturate nonlinearly at low amplitude but can cause magnetic surface breakup near the axis.

Spitzer resistivity↗
DOE OSTI2020

Inelastic neutron scattering evidence for anomalous H–H distances in metal hydrides

Hydrogen-containing materials are of basic as well as technological interest. An outstanding question for both is the amount of hydrogen that can be incorporated in such materials, because that determines dramatically their physical properties such as electronic and crystalline structure. The number of hydrogen atoms in a metal is controlled by the interaction of hydrogens with the metal and by the hydrogen–hydrogen interactions. It is well established that the minimal possible hydrogen–hydrogen distances in conventional metal hydrides are around 2.1 Å under ambient conditions, although closer H–H distances are possible for materials under high pressure. We introduce inelastic neutron scattering measurements on hydrogen in Z r V 2 H x showing nonexpected scattering at low-energy transfer. The analysis of the spectra reveals that these spectral features in part originate from hydrogen vibrations confined by neighboring hydrogen at distances as short as 1.6 Å. These distances are much smaller than those found in related hydrides, thereby violating the so-called Switendick criterion. The results have implications for the design and creation of hydrides with additional properties and applications.

74 ATOMIC AND MOLECULAR PHYSICS↗