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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

On the correlation between plastic strain and misorientation in polycrystalline body-centered-cubic microstructures with an emphasis on the grain size, loading history, and crystallographic orientation

In this work, the correlation between plastic strain and crystallographic misorientation, grain size, grain orientation, distance from grain boundary, and loading history were investigated experimentally and numerically for body-centered-cubic (BCC) polycrystalline microstructures based on a misorientation deviation (MD) approach. Nine monotonic tensile experiments were performed on two BCC titanium alloys inside a scanning electron microscope (SEM). The influence of reference orientation was explored both at the grain scale and at the mesoscale using electron backscattered diffraction (EBSD). The correlation between global plastic strain and the MD was quantified. The tendency for orientation change was quantified as a function of plastic strain and grain orientation for three crystallographic orientations (i.e., [100], [110], and [111]) with respect to tensile direction. The subpopulation of small grains exhibited a lower level of misorientation dispersion compared with larger grains, and this discrepancy became more pronounced at higher strains. An empirical equation was proposed to estimate the level of misorientation dispersion for individual grains as a function of grain size and global plastic strain level. Two interrupted in-situ SEM experiments were performed, and this resulted in a significantly increased misorientation compared with uninterrupted tests performed to similar plastic strain levels.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Explicit dispersion relations for warm fluid waves in a uniform plasma (invited)

Classical dispersion relations for waves in a fluid plasma are expressed as implicit functions of wave frequency and wave- number. The implicit dispersion relation must in general be solved numerically. This work introduces an astute method for obtaining an explicit dispersion relation for waves in a fluid plasma. The explicit expression has an advantage of providing eigenmodes without numerical computations and giving a dispersion relation more detailed than the implicit expression. As in the case of cold waves, the wavenumber for an arbitrary frequency can be directly obtained from the explicit formula. The explicit formula also enables an accurate evaluation of finite-temperature effects on a dispersion relation even near the cyclotron resonance, where a numerical analysis of the implicit relation is impractical. As a result, the analytic formula can be used to investigate temperature effects on electromagnetic waves.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Modeling and Simulation of Fuel Dispersal During the Loss-of-Coolant Accident

This document is the compilation of the milestone portion to a larger end of project NEUP report. The executive summary of the modeling portion is provided below: In the event of cladding rupture during a postulated LOCA in a pressurized water reactor, fuel particles, along with fission gases, can be expelled into the reactor core from the fractured fuel rod, a phenomenon referred to as fuel dispersal. The initial stage of fuel dispersal is strongly influenced by the high-pressure ejection of fuel fragments, the size and geometry of the ruptured cladding, and the depressurization history of the fuel rod during the postulated LOCA transient. Depending on the location of the burst orifice relative to the quench front, the dispersal event represents an intricate three-phase flow and heat transfer phenomenon, where high-temperature fuel particles carried by the fission gases interact with the coolant within the narrow subchannels of the fuel assemblies, inducing localized phase change. Given the unique multiphysics nature of this phenomena, the current study develops a dedicated computational framework to predict the mass distribution and cooling of dispersing fuel particles, facilitating post-accident assessment and management of the fuel assemblies. Considering the scale of nuclear reactor applications, a continuum three-fluid model is proposed for simulating the transport of solids within the reactor core. With high-temperature fuel fragments within the liquid media, nucleation sites inducing phase changes are dispersed within the flow domain. Coupled with the fact that the transient dispersal event occurs on different time scales than other three-phase flow applications, this study derives a time-averaged three-fluid flow model without losing generality. The assumptions regarding the continuum treatment of the solid phase and the modeling of fuel dispersal behavior are incorporated to simplify the governing equations and derive applicable closure relations. The computational validation of the model was conducted using adiabatic experimental results obtained from ongoing research at Oregon State University, focusing on characterizing fuel dispersal behavior during simulated LOCA conditions. Settlement characteristics of the solids, quantified by the probability distribution of equivalent particles, closely matched the probability density functions reported in experimental studies. The transport of fuel particles within a scaled 5 × 5 lattice of a pressurized-water reactor rod bundle geometry was modeled through a two-fluid Eulerian framework. The required boundary conditions were evaluated from the fuel performance code BISON in a postulated large-break LOCA scenario. The modeling framework considered solid fuel particles as granular matter, interacting with the gaseous dry steam phase and fission gases through the governing interfacial momentum exchange between the participating fluids. The simulation results provided the volume fraction of the solids obtained at the bottom surface of the enclosing tank geometry. Postulated LOCA leading to fuel dispersal phenomena involves the strong coupling between fuel thermomechanics, cladding deformation, thermal-hydraulics, and fuel particle transport. Incorporation of such a strong coupling in numerical simulation is performed by coupling the multiphysics solvers. In the case of fuel dispersal, a strong coupled simulation can be performed by coupling the BISON code for fuel performance, the TRACE code for system-level thermal hydraulics, and fuel particle transport in Multiphysics Object-Oriented Simulation Environment (MOOSE). For such intricate infrastructure, the MOOSE Framework eases the data transfer between codes. The recent version of MOOSE has incorporated the Navier-Stokes module for the fluid flow. An exploratory exercise was done to gain familiarity with finite volume capabilities in the MOOSE framework to incorporate the Spalart-Allmaras (SA) turbulence model. New finite-volume and auxiliary kernels were introduced to assemble the SA transport equation, compute turbulent viscosity, and evaluate wall distance and diagnostic turbulence terms, fully integrated with existing Navier-Stokes modules. A turbulent lid-driven cavity at a Reynolds number of approximately 10,000 is used for verification. MOOSE shows the robust solver convergence and produces the turbulent features. But it underpredicts the velocity profile and turbulent quantities, emphasizing the need to develop improved SA near-wall treatments (e.g., low-Re corrections or wall functions) as a key direction for future work.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Dispersive nonreciprocity between a qubit and a cavity

The dispersive interaction between a qubit and a cavity is ubiquitous in circuit and cavity quantum electrodynamics. It describes the frequency shift of one quantum mode in response to excitations in the other and, in closed systems, is necessarily bidirectional, i.e., reciprocal. Here, we present an experimental study of a nonreciprocal dispersive-type interaction between a transmon qubit and a superconducting cavity, arising from a common coupling to dissipative intermediary modes with broken time reversal symmetry. We characterize the qubit-cavity dynamics, including asymmetric frequency pulls and photon shot noise dephasing, under varying degrees of nonreciprocity by tuning the magnetic field bias of a ferrite component in situ. We introduce a general master equation model for nonreciprocal interactions in the dispersive regime, providing a compact description of the observed qubit-cavity dynamics agnostic to the intermediary system. Our result provides an example of quantum nonreciprocal phenomena beyond the typical paradigms of non-Hermitian Hamiltonians and cascaded systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Kinetic-energy dissipation and fluctuations in strongly damped heavy-ion collisions within the stochastic mean-field approach

Microscopic mean-field approaches have been successful in describing the most probable reaction outcomes in low-energy heavy-ion reactions. However, those approaches are known to severely underestimate dispersions of observables around the average values that has limited their applicability. Recently it has been shown that a quantal transport approach based on the stochastic mean-field (SMF) theory significantly improves the description, while its application has been limited so far to fragment mass and charge dispersions. In this work, we extend the quantal transport approach based on the SMF theory for relative kinetic energy dissipation and angular momentum transfer in low-energy heavy-ion reactions. Based on the SMF concept, analytical expressions are derived for the radial and tangential friction and associated diffusion coefficients. Those quantal transport coefficients are calculated microscopically in terms of single-particle orbitals within the time-dependent Hartree-Fock (TDHF) approach. As the first application of the proposed formalism, we consider the radial linear momentum dispersion, neglecting the coupling between radial and angular momenta. We analyze the total kinetic energy (TKE) distribution of binary reaction products in the 136 Xe + 208 Pb reaction at E c.m. =526 MeV and compare with experimental data. From time evolution of single-particle orbitals in TDHF, the radial diffusion coefficient is computed on a microscopic basis, while a phenomenological treatment is introduced for the radial friction coefficient. By solving the quantal diffusion equation for the radial linear momentum, the dispersion of the radial linear momentum is obtained, from which one can construct the TKE distribution. We find that the calculations provide a good description of the TKE distribution for strongly damped events with large energy losses, TKEL ≳ 150 MeV. However, the calculations underestimate the TKE distribution for smaller energy losses. Further studies are needed to improve the technical details of calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Quantum space, quantum time, and relativistic quantum mechanics

We treat space and time as bona fide quantum degrees of freedom on an equal footing in Hilbert space. Motivated by considerations in quantum gravity, we focus on a paradigm dealing with linear, first-order Hamiltonian and momentum constraints that lead to emergent features of temporal and spatial translations. Unlike the conventional treatment, we show that Klein-Gordon and Dirac equations in relativistic quantum mechanics can be unified in our paradigm by applying relativistic dispersion relations to eigenvalues rather than treating them as operator-valued equations. With time and space being treated on an equal footing in Hilbert space, we show symmetry transformations to be implemented by unitary basis changes in Hilbert space, giving them a stronger quantum mechanical footing. Global symmetries, such as Lorentz transformations, modify the decomposition of Hilbert space; and local symmetries, such as U(1) gauge symmetry are diagonal in coordinate basis and do not alter the decomposition of Hilbert space. Here, we briefly discuss extensions of this paradigm to quantum field theory and quantum gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Spatiotemporal predictions of toxic urban plumes using deep learning

Industrial accidents, chemical spills, and structural fires can release large amounts of harmful materials that disperse into urban atmospheres and impact populated areas. Computer models are typically used to predict the transport of toxic plumes by solving fluid dynamical equations. However, these models can be computationally expensive due to the need for many grid cells to simulate turbulent flow and resolve individual buildings and streets. In emergency response situations, alternative methods are needed that can run quickly and adequately capture important spatiotemporal features. Here, we present a novel deep learning model called ST-GasNet inspired by the mathematical equations that govern the behavior of plumes as they disperse through the atmosphere. ST-GasNet learns the spatiotemporal dependencies from a limited set of temporal sequences of ground-level toxic urban plumes generated by a high-resolution large eddy simulation model. On independent sequences, ST-GasNet accurately predicts the late-time spatiotemporal evolution, given the early-time behavior as an input, even when a building splits a large plume into smaller plumes. By incorporating large-scale wind boundary condition information, ST-GasNet achieves a prediction accuracy of at least 90% on test data for the entire prediction period.

Civil and Environmental Engineering↗
DOE OSTI2022

Spontaneous Exciton Collapse in a Strongly Flattened Ellipsoidal InSb Quantum Dot

Abstract Electronic and excitonic states in an InSb strongly flattened ellipsoidal quantum dot (QD) with complicated dispersion law are theoretically investigated within the framework of the geometric adiabatic approximation in the strong, intermediate, and weak quantum confinement regimes. For the lower levels of the spectrum, the square root dependence of energy on QD sizes is revealed in the case of Kane’s dispersion law. The obtained results are compared to the case of a parabolic (standard) dispersion law of charge carriers. The possibility of the accidental exciton instability is revealed for the intermediate quantum confinement regime. For the weak quantum confinement regime, the motion of the exciton's center-of-gravity is quantized, which leads to the appearance of additional Coulomb-like sub-levels. It is revealed that in the case of the Kane dispersion law, the Coulomb levels shift into the depth of the forbidden band gap, moving away from the quantum confined level, whereas in the case of the parabolic dispersion law, the opposite picture is observed. The corresponding selection rules of quantum transitions for the interband absorption of light are obtained. New selection rules of quantum transitions between levels conditioned by 2D exciton center of mass vertical motion quantization in a QD are revealed. The absorption threshold behavior characteristics depending on the QDs geometrical sizes are also revealed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Spin-piston problem for a ferromagnetic thin film: Shock waves and solitons

In this report the unsteady, nonlinear magnetization dynamics induced by spin injection in an easy-plane ferromagnetic channel subject to an external magnetic field are studied analytically. Leveraging a dispersive hydrodynamic description, the Landau-Lifshitz equation is recast in terms of hydrodynamic-like variables for the magnetization's perpendicular component (spin density) and azimuthal phase gradient (fluid velocity). Spin injection acts as a moving piston that generates nonlinear, dynamical spin textures in the ferromagnetic channel with downstream quiescent spin density set by the external field. In contrast to the classical problem of a piston accelerating a compressible gas, here, variable spin injection and field lead to a rich variety of nonlinear wave phenomena from oscillatory spin shocks to solitons and rarefaction (expansion) waves. A full classification of solutions is provided using nonlinear wave modulation theory by identifying two key aspects of the fluid-like dynamics: subsonic/supersonic conditions and convex/nonconvex hydrodynamic flux. Familiar waveforms from the classical piston problem such as rarefaction waves and shocks manifest in their spin-based counterparts as smooth and highly oscillatory transitions, respectively, between two distinct magnetic states. The spin shock is an example of a dispersive shock wave, which arises in many physical systems. New features without a gas dynamics counterpart include composite wave complexes with “contact” spin shocks and rarefactions. Magnetic supersonic conditions lead to two pronounced piston edge behaviors including a stationary soliton and an oscillatory wave train. These coherent wave structures have physical implications for the generation of high frequency spin waves from pulsed injection and persistent, stable stationary and/or propagating solitons in the presence of magnetic damping. The analytical results are favorably compared with numerical simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A numerical extension of the spatially-filtered Euler equations for contact discontinuities

Solving the spatially-filtered Euler equations with a kinetic energy-preserving centered discretization is an efficient framework for simulating shock-dominated flows. Here, the present work describes a numerical treatment of the spatially-filtered Euler equations to minimize oscillations when simulating contact discontinuities. To counteract dispersive errors inherent to centered schemes, a WENO-like correction term is applied to the enthalpy transport in the energy equation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A class of solutions of the two-dimensional Toda lattice equation

In this study, a method is proposed to systematically generate solutions of the two-dimensional Toda lattice equation in terms of previously known solutions ϕ(x,y) of the two-dimensional Laplace's equation. The solitonic solution of Nakamura's [J. Phys. Soc. Jpn. 52 (1983) 380] is shown to correspond to one particular choice of ϕ(x,y).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Development and assessment of hierarchical multi-reward reinforcement learning based potential for silicene with state-of-the-art models

We develop a new interatomic force field for Silicene, a 2D material with a buckled hexagonal lattice structure with high polymorphism. We introduce new parameterizations of a Tersoff model using a hierarchical multi-reward reinforcement learning (RL) methodology coupled with a continuous Monte Carlo Tree Search optimization. Our model significantly outperforms existing methods by enhancing the accuracy of predictions for the structural and thermodynamic properties of seven silicene polymorphs-including structure, energy, equation of state, elasticity, and phonon dispersion-when compared to established models. We further make a comprehensive comparison of the various models in predicting the mechanical and thermal properties of silicene. We trace the origin of the improved performance to the description of the angular dependence in the bond-order term, suggesting that modifying the angular terms in short-range models is essential to capture the structural diversity in low dimensional systems.

2D materials↗
DOE OSTI2025

Ten-moment fluid modeling of the Weibel instability

We investigate the one-dimensional non-relativistic Weibel instability through the capture of anisotropic pressure tensor dynamics using an implicit 10-moment fluid model that employs the electromagnetic Darwin approximation. The results obtained from the 10-moment model are compared with an implicit particle-in-cell simulation. The linear growth rates obtained from the numerical simulations are in good agreement with the theoretical fluid and kinetic dispersion relations. The fluid dispersion relations are derived using Maxwell’s equations and the Darwin approximation. We also show that the magnetohydrodynamic approximation can be used to model the Weibel instability if one accounts for an anisotropic pressure tensor and unsteady terms in the generalised Ohm’s law. In addition, we develop a preliminary theory for the saturation magnetic field strength of the Weibel instability, showing good agreement with the numerical results.

Kuldinow, D. A. (ORCID:0000000319730196)↗
DOE OSTI2026

Machine Learning an Ab-Initio Based Bond-Order Potential for Bismuthene

Bismuthene is a heavy 2D material whose strong spin–orbit coupling and recently observed single-element ferroelectricity have intensified interest in its structural, vibrational, and transport properties. Accurate modeling of these behaviors requires a short-range interatomic potential that can reproduce the underlying bonding physics at a fraction of the computational cost of first-principles methods. However, such a potential is currently unavailable. Here, in this work, we construct a Tersoff bond-order potential for β-bismuthene using a reinforcement-learning framework that integrates a continuous Monte Carlo Tree Search with a simplex-based local optimizer. The optimized parameter sets reproduce first-principles lattice constants, cohesive energy, the equation of state, elastic constants, and phonon dispersion. We validate the models by performing thermal-conductivity calculations and uniaxial fracture simulations our findings confirm the reliability of the resulting models across multiple thermomechanical regimes. Comparison of the three best solutions reveals how differences in pairwise interactions, angular terms, and bond-order behavior govern phonon features and mechanical responses. We demonstrate an interpretable and computationally efficient potential for bismuthene and demonstrate a general reinforcement-learning strategy for developing bond-order models in emerging 2D materials.

deformation↗
DOE OSTI2022

Multi-reward Reinforcement Learning Based Bond-Order Potential to Study Strain-Assisted Phase Transitions in Phosphorene

Here, we introduce a multi-reward reinforcement learning (RL) approach to train a flexible bond-order potential (BOP) for 2D phosphorene based on ab initio training data sets. Our approach is based on a continuous action space Monte Carlo tree search algorithm that is general and scalable and presents an efficient multiobjective optimization scheme for high-dimensional materials design problems. As a proof-of-concept, we deploy this scheme to parametrize multiple structural and dynamical properties of 2D phosphorene polymorphs. Our RL-trained BOP model adequately captures the structure, energetics, transformation barriers, equation of state, elastic constants, and phonon dispersions of various 2D P polymorphs. We use this model to probe the impact of temperature and strain rate on the phase transition from black (α-P) to blue phosphorene (β-P) through molecular dynamics simulations. A decrease in critical strain for this phase transition with increase in temperature is observed, and the underlying atomistic mechanisms are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Finite magnetic well effects on resistive and drift-resistive ballooning modes in a shaped tokamak

The impact of plasma shaping through magnetic well modifications on the stability of resistive ballooning modes (RBMs) in tokamaks is analysed, also including finite diamagnetic flows. Furthermore, various limiting cases of the dispersion relation, obtained by matching the ballooning equation across the ideal and resistive layers, are analysed. It is found that stability is generally improved by the combination of vertical elongation and positive triangularity, although, in some cases, the growth rate of the unstable mode can be enhanced by these effects. Usually, vertically elongated plasmas with no triangularity are prone to exhibit worse stability properties. A value for the critical β above which RBMs are driven unstable is identified, and a connection with type-III ELM activity is established.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Theoretical and global simulation analysis of collisional microtearing modes

Microtearing modes (MTMs) are suggested as a candidate for anomalous thermal transport in tokamak H-mode discharges. This study investigates MTMs in tokamak plasmas, employing simulations in the BOUT++ framework. It simplifies and linearizes the governing equations in detailed linear simulations. The study meticulously evaluates various conductivity models under diverse plasma conditions and collision regimes. The research thoroughly assesses different conductivity models across a range of plasma conditions and collision regimes. A unified dispersion relation that includes both MTM and Drift-Alfvén Wave (DAW) instabilities is derived, showing that DAW and MTM instabilities occur at varying distances from the rational surface. Specifically, MTMs become unstable near the rational surface but stabilize farther away, while drift-Alfvén instability appears farther from the rational surface. The study also re-derives MTM dispersion relations using Ohm's law and the vorticity equation, providing a thorough analysis of electromagnetic and electrostatic interactions in tokamaks. Global simulations demonstrate an inverse correlation between MTM growth rates and collisionality, and a direct correlation with temperature gradients. The nonalignment of the rational surface with the peak ω*e stabilizes the MTMs. Nonlinear simulations highlight electron temperature relaxation as the primary saturation mechanism for MTMs, with magnetic flutter identified as the dominant mode of electron thermal transport.

Fan, K. (ORCID:0000000227518809)↗
DOE OSTI2020

Variational nonlinear WKB in the Eulerian frame

Nonlinear WKB is a multiscale technique for studying locally plane-wave solutions of nonlinear partial differential equations (PDEs). Its application comprises two steps: (1) replacement of the original PDE with an extended system separating the large scales from the small and (2) reduction of the extended system to its slow manifold. In the context of variational fluid theories with particle relabeling symmetry, nonlinear WKB in the mean Eulerian frame is known to possess a variational structure. This much has been demonstrated using, for instance, the theoretical apparatus known as the generalized Lagrangian mean. On the other hand, the variational structure of nonlinear WKB in the conventional Eulerian frame remains mysterious. By exhibiting a variational principle for the extended equations from step (1) above, here we demonstrate that nonlinear WKB in the Eulerian frame is in fact variational. Remarkably, the variational principle for the extended system admits loops of relabeling transformations as a symmetry group. Noether’s theorem therefore implies that the extended Eulerian equations possess a family of circulation invariants parameterized by S 1 . As an illustrative example, we use our results to systematically deduce a variational model of high-frequency acoustic waves interacting with a larger-scale compressible isothermal flow.

97 MATHEMATICS AND COMPUTING↗