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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Collisionless conduction in a high-beta plasma: a collision operator for whistler turbulence

The regulation of electron heat transport in high-β, weakly collisional, magnetized plasma is investigated. A temperature gradient oriented along a mean magnetic field can induce a kinetic heat-flux-driven whistler instability (HWI), which back-reacts on the transport by scattering electrons and impeding their flow. Previous analytical and numerical studies have shown that the heat flux for the saturated HWI scales as β$^{-1}_{e}$. These numerical studies, however, had limited scale separation and consequently large fluctuation amplitudes, which calls into question their relevance at astrophysical scales. To this end, we perform a series of particle-in-cell simulations of the HWI across a range of β$_e$ and temperature-gradient length scales under two different physical set-ups. The saturated heat flux in all of our simulations follows the expected β$^{-1}_{e}$ scaling, supporting the robustness of the result. We also use our simulation results to develop and implement several methods to construct an effective collision operator for whistler turbulence. The results point to an issue with the standard quasi-linear explanation of HWI saturation, which is analogous to the well-known 90° scattering problem in the cosmic-ray community. Despite this limitation, the methods developed here can serve as a blueprint for future work seeking to characterize the effective collisionality caused by kinetic instabilities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Machine-learning-assisted insight into spin ice Dy 2 Ti 2 O 7

Complex behavior poses challenges in extracting models from experiment. An example is spin liquid formation in frustrated magnets like Dy 2 Ti 2 O 7 . Understanding has been hindered by issues including disorder, glass formation, and interpretation of scattering data. Here, we use an automated capability to extract model Hamiltonians from data, and to identify different magnetic regimes. This involves training an autoencoder to learn a compressed representation of three-dimensional diffuse scattering, over a wide range of spin Hamiltonians. The autoencoder finds optimal matches according to scattering and heat capacity data and provides confidence intervals. Validation tests indicate that our optimal Hamiltonian accurately predicts temperature and field dependence of both magnetic structure and magnetization, as well as glass formation and irreversibility in Dy 2 Ti 2 O 7 . The autoencoder can also categorize different magnetic behaviors and eliminate background noise and artifacts in raw data. Our methodology is readily applicable to other materials and types of scattering problems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Accurate quantification of lattice temperature dynamics from ultrafast electron diffraction of single-crystal films using dynamical scattering simulations

In ultrafast electron diffraction (UED) experiments, accurate retrieval of time-resolved structural parameters, such as atomic coordinates and thermal displacement parameters, requires an accurate scattering model. Unfortunately, kinematical models are often inaccurate even for relativistic electron probes, especially for dense, oriented single crystals where strong channeling and multiple scattering effects are present. This article introduces and demonstrates dynamical scattering models tailored for quantitative analysis of UED experiments performed on single-crystal films. As a case study, we examine ultrafast laser heating of single-crystal gold films. Comparison of kinematical and dynamical models reveals the strong effects of dynamical scattering within nm-scale films and their dependence on sample topography and probe kinetic energy. Applying to UED experiments on an 11 nm thick film using 750 keV electron probe pulses, the dynamical models provide a tenfold improvement over a comparable kinematical model in matching the measured UED patterns. Also, the retrieved lattice temperature rise is in very good agreement with predictions based on previously measured optical constants of gold, whereas fitting the Debye–Waller factor retrieves values that are more than three times lower. Altogether, these results show the importance of a dynamical scattering theory for quantitative analysis of UED and demonstrate models that can be practically applied to single-crystal materials and heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Conservation law for electromagnetic fields in a space-time-varying medium and its implications

We discuss the propagation of electromagnetic waves in a space-time modulated medium, for which neither energy nor momentum remains conserved. We have found a new conservation law when modulation moves at a constant speed v in a traveling-wave fashion. We use this law to study how light is scattered inside such a medium. We consider both the subluminal (v < c) andsuperluminal (v > c) cases and find that they differ considerably in terms of what remains conserved. We show that the total number of photons is conserved in the subluminal case. In contrast, it is the difference between the forward and backward moving photons that remains conserved in the superluminal case. We also study the reciprocity issue for a space-time modulated medium and found that reciprocity holds in all situations. Here, we develop a quantum formulation of our scattering problem and show that the subluminal case is similar to the action of a beam splitter. In the superluminal case, photon pairs can be generated from vacuum in a fashion analogous to the two-mode frequency down-conversion process.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Hamiltonian parameter inference from resonant inelastic x-ray scattering with active learning

Identifying model Hamiltonians is a vital step toward creating predictive models of materials. Here, in this study, we combine Bayesian optimization with the EDRIXS numerical package to infer Hamiltonian parameters from resonant inelastic x-ray scattering (RIXS) spectra within the single atom approximation. To evaluate the efficacy of our method, we test it on experimental RIXS spectra of NiPS 3 , NiCl 2 , Ca 3 ⁢LiOsO 6 , and Fe 2⁢ O 3 , and demonstrate that it can reproduce results obtained from hand-fitted parameters to a precision similar to expert human analysis while providing a more systematic mapping of parameter space. Our work provides a key first step toward solving the inverse scattering problem to extract effective multi-orbital models from information-dense RIXS measurements, which can be applied to a host of quantum materials. We also propose atomic model parameter sets for two materials, Ca 3⁢ LiOsO 6 and Fe 2⁢ O 3 , that were previously missing from the literature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

A Butterfly-Accelerated Volume Integral Equation Solver for Broad Permittivity and Large-Scale Electromagnetic Analysis

In this work, a butterfly-accelerated volume integral equation (VIE) solver is proposed for fast and accurate electromagnetic (EM) analysis of scattering from heterogeneous objects. The proposed solver leverages the hierarchical off-diagonal butterfly (HOD-BF) scheme to construct the system matrix and obtain its approximate inverse, used as a preconditioner. Complexity analysis and numerical experiments validate the O(N log 2 N) construction cost of the HOD-BF-compressed system matrix and O(N log 1.5 N) inversion cost for the preconditioner, where N is the number of unknowns in the high-frequency EM scattering problem. For many practical scenarios, the proposed VIE solver requires less memory and computational time to construct the system matrix and obtain its approximate inverse compared to a H matrix-accelerated VIE solver. The accuracy and efficiency of the proposed solver have been demonstrated via its application to the EM analysis of large-scale canonical and real-world structures comprising of broad permittivity values and involving millions of unknowns.

42 ENGINEERING↗
DOE OSTI2021

Electron ptychography achieves atomic-resolution limits set by lattice vibrations

Transmission electron microscopes use electrons with wavelengths of a few picometers, potentially capable of imaging individual atoms in solids at a resolution ultimately set by the intrinsic size of an atom. However, owing to lens aberrations and multiple scattering of electrons in the sample, the image resolution is reduced by a factor of 3 to 10. By inversely solving the multiple scattering problem and overcoming the electron-probe aberrations using electron ptychography, we demonstrate an instrumental blurring of less than 20 picometers and a linear phase response in thick samples. The measured widths of atomic columns are limited by thermal fluctuations of the atoms. As a result, our method is also capable of locating embedded atomic dopant atoms in all three dimensions with subnanometer precision from only a single projection measurement.

42 ENGINEERING↗
DOE OSTI2020

Lattice phase shifts and mixing angles for an arbitrary number of coupled channels

We present a lattice method for determining scattering phase shifts and mixing angles for the case of an arbitrary number of coupled channels. The proposed method combines a spherical wall boundary condition and a channel-mixing auxiliary potential to extract the full-rank S-matrix from the radial wave functions. We consider the scattering problem of two spin-1 bosons interacting with a test potential involving up to four coupled channels. For this benchmark system, the phase shifts and mixing angles are shown to agree on the lattice and in the continuum. Our method should allow to extend previous two-channel nuclear lattice EFT simulations to mixing of more than two partial waves.

Bovermann, Lukas↗
DOE OSTI2021

Toward nonthermal control of excited quantum materials: framework and investigations by ultrafast electron scattering and imaging

Quantum material systems upon applying ultrashort laser pulses provide a rich platform to access excited material phases and their transformations that are not entirely like their equilibrium counterparts. The addressability and potential controls of metastable or long-trapped out-of-equilibrium phases have motivated interests both for the purposes of understanding the nonequilibrium physics and advancing the quantum technologies. Thus far, the dynamical spectroscopic probes eminently focus on microscopic electronic and phonon responses. For characterizing the long-range dynamics, such as order parameter fields and fluctuation effects, the ultrafast scattering probes offer direct sensitivity. Bridging the connections between the microscopic dynamics and macroscopic responses is central toward establishing the nonequilibrium physics behind the light-induced phases. Here, we present a path toward such understanding by cross-examining the structure factors associated with different dynamical states obtained from ultrafast electron scattering, imaging, and modeling. We give the basic theoretical framework on describing the non-equilibrium scattering problems and briefly describe how such framework relates to the out-of-equilibrium phenomena. We give effective models outlining the emergences of nonthermal critical points, hidden phases, and non-equilibrium relaxational responses from vacuum-suspended rare-earth tritellurides, tantalum disulfides thin films, and vanadium dioxide nanocrystalline materials upon light excitations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

All loop scattering as a counting problem

Abstract This is the first in a series of papers presenting a new understanding of scattering amplitudes based on fundamentally combinatorial ideas in the kinematic space of the scattering data. We study the simplest theory of colored scalar particles with cubic interactions, at all loop orders and to all orders in the topological ’t Hooft expansion. We find novel integral formulas for the amplitudes of this theory, with no trace of the conventional sum over Feynman diagrams, but instead determined by a beautifully simple counting problem attached to any order of the topological expansion. These results represent a significant step forward in the decade-long quest to formulate the fundamental physics of the real world in a radically new language, where the rules of spacetime and quantum mechanics, as reflected in the principles of locality and unitarity, are seen to emerge from deeper mathematical structures.

1/N Expansion↗
DOE OSTI2021

Solitons in lattice field theories via tight-binding supersymmetry

Reflectionless potentials play an important role in constructing exact solutions to classical dynamical systems (such as the Korteweg-de Vries equation), non-perturbative solutions of various large-N field theories (such as the Gross-Neveu model), and closely related solitonic solutions to the Bogoliubov-de Gennes equations in the theory of superconductivity. These solutions rely on the inverse scattering method, which reduces these seemingly unrelated problems to identifying reflectionless potentials of an auxiliary one-dimensional quantum scattering problem. There are several ways of constructing these potentials, one of which is quantum mechanical supersymmetry (SUSY). In this paper, motivated by recent experimental platforms, we generalize this framework to develop a theory of lattice solitons. We first briefly review the classical inverse scattering method in the continuum limit, focusing on the Korteweg-de Vries (KdV) equation and SU(N) Gross-Neveu model in the large N limit. We then generalize this methodology to lattice versions of interacting field theories. Our analysis hinges on the use of trace identities, which are relations connecting the potential of an equation of motion to the scattering data. For a discrete Schrödinger operator, such trace identities had been known as far back as Toda; however, we derive a new set of identities for the discrete Dirac operator. We then use these identities in a lattice Gross-Neveu and chiral Gross-Neveu (Nambu-Jona-Lasinio) model to show that lattice solitons correspond to reflectionless potentials associated with the discrete scattering problem. These models are of significance as they are equivalent to a mean-field theory of a lattice superconductor. To explicitly construct these solitons, we generalize supersymmetric quantum mechanics to tight-binding models. We show that a matrix transformation exists that maps a tight-binding model to an isospectral one which shares the same structure and scattering properties. The corresponding soliton solutions have both modulated hopping and onsite potential, the former of which has no analogue in the continuum limit. We explicitly compute both topological and non-topological soliton solutions as well as bound state spectra in the aforementioned models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Wavefront shaping with a Hadamard basis for scattering soil imaging

Here, soil is a scattering medium that inhibits imaging of plant-microbial-mineral interactions that are essential to plant health and soil carbon sequestration. However, optical imaging in the complex medium of soil has been stymied by the seemingly intractable problems of scattering and contrast. Here, we develop a wavefront shaping method based on adaptive stochastic parallel gradient descent optimization with a Hadamard basis to focus light through soil mineral samples. Our approach allows a sparse representation of the wavefront with reduced dimensionality for the optimization. We further divide the used Hadamard basis set into subsets and optimize a certain subset at once. Simulation and experimental optimization results demonstrate our method has an approximately seven times higher convergence rate and overall better performance compared to that with optimizing all pixels at once. The proposed method can benefit other high-dimensional optimization problems in adaptive optics and wavefront shaping.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Toward direct spatial and intensity characterization of ultra-high-intensity laser pulses using ponderomotive scattering of free electrons

Spatial distributions of electrons ionized and scattered from ultra-low-pressure gases are proposed and experimentally demonstrated as a method to directly measure the intensity of an ultra-high-intensity laser pulse. Analytic models relating the peak scattered electron energy to the peak laser intensity are derived and compared to paraxial Runge–Kutta simulations highlighting two models suitable for describing electrons scattered from weakly paraxial beams (f#>5) for intensities in the range of 1018−1021 W cm−2. Scattering energies are shown to be dependent on gas species, emphasizing the need for specific gases for given intensity ranges. Direct measurements of the laser intensity at full power of two laser systems are demonstrated, both showing a good agreement between indirect methods of intensity measurement and the proposed method. One experiment exhibited the role of spatial aberrations in the scattered electron distribution, motivating a qualitative study on the effect. We propose the use of convolutional neural networks as a method for extracting quantitative information on the spatial structure of the laser at full power. We believe the presented technique to be a powerful tool that can be immediately implemented in many high-power laser facilities worldwide.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Path integral molecular dynamics: A high-fidelity approach to quantum dynamics of electrons

We investigate electron transport in the uniform electron gas using ring-polymer molecular dynamics (RPMD). Working in the weakly coupled, non-degenerate regime, we use RPMD to probe how the onset of quantum diffraction effects at high temperature reshapes electron–electron collisions and leads to a classical-to-quantum crossover in macroscopic transport properties. Static thermodynamics obtained with RPMD are consistent with the weak-coupling equation of state, confirming correct quantum Boltzmann sampling. Real-time transport extracted from mean square displacements exhibits the expected ballistic-to-diffusive transition and a systematic reduction of the electronic self-diffusivity as quantum effects strengthen, due to quantum diffraction modifying electron–electron collisions. Direct ring-polymer scattering simulations reveal diffractive “softening” of binary deflections, providing a micro-to-macro link between collision physics and diffusion. The present study establishes RPMD as a quantitative, trajectory-based tool for electron transport across the classical–quantum crossover and furnishes benchmarks for improving Coulomb-log interpolation models. We outline extensions to multi-component plasmas and a path to incorporate Fermi–Dirac statistics within path-integral dynamics.

Electronic transport↗
DOE OSTI2021

A Hybrid Finite-Volume, Discontinuous Galerkin Discretization for the Radiative Transport Equation

In this report we propose a hybrid spatial discretization for the radiative transport equation that combines a second-order discontinuous Galerkin (DG) method and a second-order finite-volume (FV) method. The strategy relies on a simple operator splitting that has been used previously to combine different angular discretizations. Unlike standard FV methods with upwind fluxes, the hybrid approach is able to accurately simulate problems in scattering dominated regimes. However, it requires less memory and yields a faster computational time than a uniform DG discretization. In addition, the underlying splitting allows naturally for hybridization in both space and angle. Numerical results are given to demonstrate the efficiency of the hybrid approach in the context of discrete ordinate angular discretizations and Cartesian spatial grids.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Sample-minimizing co-flow cell for time-resolved pump–probe X-ray solution scattering

A fundamental problem in biological sciences is understanding how macromolecular machines work and how the structural changes of a molecule are connected to its function. Time-resolved techniques are vital in this regard and essential for understanding the structural dynamics of biomolecules. Time-resolved small- and wide-angle X-ray solution scattering has the capability to provide a multitude of information about the kinetics and global structural changes of molecules under their physiological conditions. However, standard protocols for such time-resolved measurements often require significant amounts of sample, which frequently render time-resolved measurements impossible. A cytometry-type sheath co-flow cell, developed at the BioCARS 14-ID beamline at the Advanced Photon Source, USA, allows time-resolved pump–probe X-ray solution scattering measurements to be conducted with sample consumption reduced by more than ten times compared with standard sample cells and protocols. The comparative capabilities of the standard and co-flow experimental setups were demonstrated by studying time-resolved signals in photoactive yellow protein.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Scattering using real-time path integrals

Background: Path integrals are a powerful tool for solving problems in quantum theory that are not amenable to a treatment by perturbation theory. Most path integral computations require an analytic continuation to imaginary time. While imaginary time treatments of scattering are possible, imaginary time is not a natural framework for treating scattering problems. More importantly, quantum algorithms for calculating path integrals require real-time evolution. Purpose: Here, we test a recently introduced method for performing direct calculations of scattering observables using real-time path integrals in order to understand the challenges facing real-time path integral calculations of scattering observables. Method: The computations are based on a new interpretation of the path integral as the expectation value of a potential functional on cylinder sets of continuous paths with respect to a complex probability distribution. The method can in principle be applied to arbitrary short-range potentials. Results: The method is applied to compute matrix elements of Møller wave operators applied to narrow wave packets. These are used to calculate half-shell sharp-momentum transition matrix elements for one-dimensional potential scattering. The calculations for half-shell transition operator matrix elements converge to the numerical solution of the Lippmann-Schwinger equation. Conclusions: This work presents a proof in principle that scattering observables can be computed using real-time Feynman path integrals. While the computational method is not efficient, it can be improved. It provides a laboratory for studying quantum computational algorithms that are applicable to scattering problems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Inferring colloidal interaction from scattering by machine learning

A machine learning solution for the potential inversion problem in elastic scattering is outlined. The inversion scheme consists of two major components, a generative network featuring a variational autoencoder which extracts the targeted static two-point correlation functions from experimentally measured scattering cross sections, and a Gaussian process framework which probabilistically infers the relevant structural parameters from the inverted correlation functions. Via a case study of charged colloidal suspensions, the feasibility of this approach for quantitative study of molecular interaction is critically benchmarked and its merit over existing deterministic approaches, in terms of numerical accuracy and computationally efficiency, is demonstrated.

36 MATERIALS SCIENCE↗