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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Understanding dynamic properties of materials using neutron spectroscopy and atomistic simulation

Recent developments in first-principles lattice dynamics and classical force field based molecular dynamics are revolutionising the field of neutron spectroscopy. Herein we present a short review of these methods, their critical role in the supporting of cutting-edge experiments, and how they are improved by matching experimental data. We begin with a brief overview of how lattice dynamics calculations can be compared to inelastic neutron scattering (INS) and molecular dynamics simulations to both INS and quasi-elastic neutron scattering (QENS). We then provide a series of exemplar applications where lattice dynamics and molecular dynamics have been used in conjunction with neutron spectroscopy to bring significant understanding to topical areas of materials science namely: (i) lattice dynamics and INS for the study of hybrid organic-inorganic perovskites (ii) lattice dynamics and INS for the study of flexible porous solids and (iii) molecular dynamics and QENS for probing molecular behaviour in zeolite catalysis. In all three cases, the understanding gained through the synergy of experiment and computation would have been significantly reduced using either in isolation. Finally, we consider the current state of the art, describing outstanding challenges and suggesting future directions in this exciting and fertile area of physical science.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Helical Organic and Inorganic Polymers

Despite being a staple of synthetic plastics and biomolecules, helical polymers are scarcely studied with Gaussian-basis-set ab initio electron-correlated methods on an equal footing with molecules. This article introduces an ab initio second-order many-body Green’s-function [MBGF(2)] method with nondiagonal, frequency-dependent Dyson self-energy for infinite helical polymers using screw-axis-symmetry-adapted Gaussian-spherical-harmonics basis functions. Together with the Gaussian-basis-set density-functional theory for energies, analytical atomic forces, translational-period force, and helical-angle force, it can compute correlated energy, quasiparticle energy bands, structures, and vibrational frequencies of an infinite helical polymer, which smoothly converge at the corresponding oligomer results. These methods can handle incommensurable structures, which have an infinite translational period and are hard to characterize by any other method, just as efficiently as commensurable structures. We apply them to polyethylene (2/1 helix), polyacetylene (Peierls’ system), and polytetrafluoroethylene (13/6 helix) to establish the quantitative accuracy of MBGF(2)/cc-pVDZ in simulating their (angle-resolved) ultraviolet photoelectron spectra, and of B3LYP/cc-pVDZ or 6-31G** in reproducing their structures, infrared and Raman band positions, phonon dispersions, and (coherent and incoherent) inelastic neutron scattering spectra. We then predict the same properties for infinitely catenated chains of nitrogen or oxygen and discuss their possible metastable existence under ambient conditions. They include planar zigzag polyazene (N2)x (Peierls’ system), 11/3-helical isotactic polyazane (NH)x, 9/4-helical isotactic polyfluoroazane (NF)x, and 7/2-helical polyoxane (O)x as potential high-energy-density materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Toward engineering lattice structures with the material point method (MPM)

This study examines the potential of two variants of the material point method—the generalized interpolation material point (GIMP) and dual domain material point (DDMP) methods—in developing a robust computational framework for engineering lattice structures under different loading conditions. The study begins with assessing the ability of the two methods in predicting elastic buckling phenomena using column geometries with and without initial geometric imperfections. The results indicate that both methods effectively capture buckling phenomena when initial geometric imperfections are introduced. After this verification step, we create several models of tetrahedral lattice structures with varying strut diameter and orientation and subject them to quasi-static loading. We then validate the numerical results using laboratory test results. The results show that, while both methods accurately predict load–displacement curves in the pre-buckling regime, their predictive capabilities diminish in the post-buckling regime. Through visual comparison between the numerical and experimental deformed shapes, it appears that the discrepancies between model and experimental results are attributed to initial geometric imperfections in the lattices that occurred during 3D printing. We then establish a second set of lattice models where different types of initial geometric imperfections are considered. The results from these models show that imperfections have a negligible influence in the pre-buckling regime but affect the behavior considerably in the post-buckling regime. As a final step in this work, we subject the lattice models to impact loading and employ hypothetical soft and stiff materials. These results show that the lattice stiffness, which depends on material stiffness, strut diameter, and orientation, significantly influences the ability of a lattice structure to resist impact. In particular, we find that a stiffer lattice (i.e., one made with a stiff material and thicker struts) is capable of absorbing more energy than a softer one during impact. Although material nonlinearities, inelasticity, and detailed contact formulations are not considered in this study, the findings obtained herein lay the groundwork for engineering lattice structures under extreme loading conditions through a simulation-driven framework based on particle-based methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Neutron scattering and neural-network quantum molecular dynamics investigation of the vibrations of ammonia along the solid-to-liquid transition

Abstract Vibrational spectroscopy allows us to understand complex physical and chemical interactions of molecular crystals and liquids such as ammonia, which has recently emerged as a strong hydrogen fuel candidate to support a sustainable society. We report inelastic neutron scattering measurement of vibrational properties of ammonia along the solid-to-liquid phase transition with high enough resolution for direct comparisons to ab-initio simulations. Theoretical analysis reveals the essential role of nuclear quantum effects (NQEs) for correctly describing the intermolecular spectrum as well as high energy intramolecular N-H stretching modes. This is achieved by training neural network models using ab-initio path-integral molecular dynamics (PIMD) simulations, thereby encompassing large spatiotemporal trajectories required to resolve low energy dynamics while retaining NQEs. Our results not only establish the role of NQEs in ammonia but also provide general computational frameworks to study complex molecular systems with NQEs.

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

Binding of carbon dioxide and acetylene to free carboxylic acid sites in a metal–organic framework

The functionalisation of organic linkers in metal–organic frameworks (MOFs) to improve gas uptake is well-documented. Although the positive role of free carboxylic acid sites in MOFs for binding gas molecules has been proposed in computational studies, relatively little experimental evidence has been reported in support of this. Primarily this is because of the inherent synthetic difficulty to prepare MOF materials bearing free, accessible –COOH moieties which would normally bind to metal ions within the framework structure. Here, we describe the direct binding of CO 2 and C 2 H 2 molecules to the free –COOH sites within the pores of MFM-303(Al). MFM-303(Al) exhibits highly selective adsorption of CO 2 and C 2 H 2 with a high selectivity for C 2 H 2 over C 2 H 4 . In situ synchrotron X-ray diffraction and inelastic neutron scattering, coupled with modelling, highlight the cooperative interactions of adsorbed CO 2 and C 2 H 2 molecules with free –COOH and –OH sites within MFM-303(Al), thus rationalising the observed high selectivity for gas separation.

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

High-resolution Compton spectroscopy using x-ray microcalorimeters

X-ray Compton spectroscopy is one of the few direct probes of the electron momentum distribution of bulk materials in ambient and operando environments. Herein, we report high-resolution inelastic x-ray scattering experiments with high momentum and energy transfer performed at a storage-ring-based high-energy x-ray light source facility using an x-ray transition-edge sensor (TES) microcalorimeter detector. The performance was compared with a silicon drift detector (SDD), an energy-resolving semiconductor detector, and Compton profiles were measured for lithium and cobalt oxide powders relevant to lithium-ion battery research. Spectroscopic analysis of the measured Compton profiles demonstrates the high-sensitivity to the low- Z elements and oxidation states. The line shape analysis of the measured Compton profiles in comparison with computed Hartree–Fock profiles is usually limited by the resolution of the semiconductor detector. We have characterized an x-ray TES microcalorimeter detector for high-resolution Compton scattering experiments using a bending magnet source at the Advanced Photon Source with a double crystal monochromator, providing monochromatic photon energies near 27.5 keV. The momentum resolution below 0.16 atomic units (a.u.) was measured, yielding an improvement of more than a factor of 7 over a state-of-the-art SDD for the same scattering geometry. Furthermore, the lineshapes of narrow valence and broad core electron profiles of sealed lithium metal were clearly resolved using an x-ray TES compared to smeared and broadened lineshapes observed when using the SDD. High-resolution Compton scattering using the energy-resolving area detector shown here presents new opportunities for spatial imaging of electron momentum distributions for a wide class of materials with applications ranging from electrochemistry to condensed matter physics.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Quantum vacuum processes in the extremely intense light of relativistic plasma mirror sources

Abstract The advent of petawatt-class laser systems allows generating electromagnetic fields of unprecedented strength in a controlled environment, driving increasingly more efforts to probe yet unobserved processes through their interaction with the quantum vacuum. Still, the lowest intensity scale governing these effects lies orders of magnitude beyond foreseen capabilities, so that such endeavor is expected to remain extremely challenging. In recent years, however, plasma mirrors have emerged as a promising bridge across this gap, by enabling the conversion of intense infrared laser pulses into coherently focused Doppler harmonic beams lying in the X-UV range. In this work, we present predictions on the quantum vacuum signatures produced when such beams are focused to intensities between 10 24 and 10 28 W cm −2 , specifically photon–photon scattering and electron–positron pair creation. These signatures are computed via the stimulated vacuum formalism, combined with a model of perfectly focused beam built from PIC-generated harmonics spectra, and implemented on state-of-the-art massively parallel numerical tools. In view of identifying experimentally favorable configurations, we also consider the coupling of the focused harmonic beam with an auxiliary optical beam, and provide comparison with other established schemes. Our results show that a single coherently focused harmonic beam can produce as much scattered photons as two infrared pulses in head-on collision, and confirm that the coupling of the harmonic beam to an auxiliary beam gives rise to significant levels of inelastic scattering, and hence holds the potential to strongly improve the attainable signal to noise ratios in experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Haldane topological spin-1 chains in a planar metal-organic framework

Haldane topological materials contain unique antiferromagnetic chains with symmetry-protected energy gaps. Such materials have potential applications in spintronics and future quantum computers. Haldane topological solids typically consist of spin-1 chains embedded in extended three-dimensional (3D) crystal structures. Here, we demonstrate that [Ni(μ-4,4'-bipyridine)(μ-oxalate)] n (NiBO) instead adopts a two-dimensional (2D) metal-organic framework (MOF) structure of Ni 2+ spin-1 chains weakly linked by 4,4'-bipyridine. NiBO exhibits Haldane topological properties with a gap between the singlet ground state and the triplet excited state. The latter is split by weak axial and rhombic anisotropies. Several experimental probes, including single-crystal X-ray diffraction, variable-temperature powder neutron diffraction (VT-PND), VT inelastic neutron scattering (VT-INS), DC susceptibility and specific heat measurements, high-field electron spin resonance, and unbiased quantum Monte Carlo simulations, provide a detailed, comprehensive characterization of NiBO. Vibrational (also known as phonon) properties of NiBO have been probed by INS and density-functional theory (DFT) calculations, indicating the absence of phonons near magnetic excitations in NiBO, suppressing spin-phonon coupling. The work here demonstrates that NiBO is indeed a rare 2D-MOF Haldane topological material.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Signatures of a liquid-crystal transition in spin-wave excitations of skyrmions

Abstract Understanding the spin-wave excitations of chiral magnetic order, such as the skyrmion crystal (SkX), is of fundamental interest to confirm such exotic magnetic order. The SkX is realized by competing Dzyaloshinskii-Moriya and ferromagnetic-exchange interactions with a magnetic field or anisotropy. Here, we compute the dynamical spin structure factor, using Monte Carlo and spin dynamics simulations, extracting the spin-wave spectrum in the SkX, in the vicinity of the paramagnet to SkX transition. Inside the SkX, we find six spin-wave modes, which are supplemented by another mode originating from the ferromagnetic background. Above the critical temperature T s for the skyrmion crystallization, we find a diffusive regime, reminiscent of the liquid-to-crystal transition, revealing that topological spin texture of skyrmionic character starts to develop above T s as the precursor of the SkX. We discuss the opportunities for the detection of the spin waves of the SkX using inelastic-neutron-scattering experiments in manganite-iridate heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Efficient Fourier transforms for transverse momentum dependent distributions

Hadron production at low transverse momenta in semi-inclusive deep inelastic scattering can be described by transverse momentum dependent (TMD) factorization. This formalism has also been widely used to study the Drell-Yan process and back-to-back hadron pair production in $e^+e^-$ collisions. These processes are the main ones for extractions of TMD parton distribution functions and TMD fragmentation functions, which encode important information about nucleon structure and hadronization. One of the most widely used TMD factorization formalism in phenomenology formulates TMD observables in coordinate $b_\perp$-space, the conjugate space of the transverse momentum. The Fourier transform from $b_\perp$-space back into transverse momentum space is sufficiently complicated due to oscillatory integrands that it requires a careful and computationally intensive numerical treatment in order to avoid potentially large numerical errors. Within the TMD formalism, the azimuthal angular dependence is analytically integrated and the two-dimensional $b_\perp$ integration reduces to a one-dimensional integration over the magnitude $b_\perp$. In this paper we develop a fast numerical Hankel transform algorithm for such a $b_\perp$-integration that improves the numerical accuracy of TMD calculations in all standard processes. Libraries for this algorithm are implemented in Python 2.7 and 3, C++, as well as FORTRAN77. All packages are made available open source.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

First simultaneous global QCD analysis of dihadron fragmentation functions and transversity parton distribution functions

We perform a comprehensive study within quantum chromodynamics (QCD) of dihadron observables in electron-positron annihilation, semi-inclusive deep-inelastic scattering, and proton-proton collisions, including recent cross section data from Belle and azimuthal asymmetries from STAR. We extract simultaneously for the first time π + π − dihadron fragmentation functions (DiFFs) and the nucleon transversity distributions for up and down quarks as well as antiquarks. For the transversity distributions we impose their small- x asymptotic behavior and the Soffer bound. In addition, we utilize a new definition of DiFFs that has a number density interpretation to then calculate expectation values for the dihadron invariant mass and momentum fraction. Furthermore, we investigate the compatibility of our transversity results with those from single-hadron fragmentation (from a transverse momentum dependent/collinear twist-3 framework) and the nucleon tensor charges computed in lattice QCD. We find a universal nature to all of this available information. Future measurements of dihadron production can significantly further this research, especially, as we show, those that are sensitive to the region of large parton momentum fractions. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

A collinear perspective on the Regge limit

The high energy (Regge) limit provides a playground for understanding all loop structures of scattering amplitudes, and plays an important role in the description of many phenomenologically relevant cross-sections. While well understood in the planar limit, the structure of non-planar corrections introduces many fascinating complexities, for which a general organizing principle is still lacking. We study the structure of multi-reggeon exchanges in the context of the effective field theory for forward scattering, and derive their factorization into collinear operators (impact factors) and soft operators. We derive the structure of the renormalization group consistency equations in the effective theory, showing how the anomalous dimensions of the soft operators are related to those of the collinear operators, allowing us to derive renormalization group equations in the Regge limit purely from a collinear perspective. The rigidity of the consistency equations provides considerable insight into the all orders organization of Regge amplitudes in the effective theory, as well as its relation to other approaches. Along the way we derive a number of technical results that improve the understanding of the effective theory. We illustrate this collinear perspective by re-deriving all the standard BFKL equations for two-Glauber exchange from purely collinear calculations, and we show that this perspective provides a number of conceptual and computational advantages as compared to the standard view from soft or Glauber physics. We anticipate that this formulation in terms of collinear operators will enable a better understanding of the relation between BFKL and DGLAP in gauge theories, and facilitate the analysis of renormalization group evolution equations describing Reggeization beyond next-to-leading order.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Phase-Field Modeling of Damage Evolution in Ceramic Matrix Composite (CMC) and Environmental Barrier Coating (EBC)

Ceramic matrix composites (CMCs) protected by environmental barrier coatings (EBCs) present a promising materials solution for next generation gas turbines. Developments of more robust and efficient EBCs and mechanically tougher CMCs are thus of significant technological importance. Here we develop a phase-field modeling framework that incorporates the thermally grown oxide (TGO), recognized as a critical factor for degradation and failure of EBCs. We simulate crack growth in the TGO and the potential extension into the bond coat / CMC substrate. The model efficiently takes account of the large inelastic deformation induced by the severe volume expansion of TGO, thanks to our recently developed, so-called incremental realization of inelastic deformation (IRID) algorithm. A phase-field model is built for damage evolution in CMCs including crack growth and interfacial sliding. The effects of fiber layout and interfacial sliding on the macroscopic toughness of CMCs are revealed by large-scale simulations and compared to experiments.

advanced energy systems and materials↗
DOE OSTI2025

Direct NeTS sampling of nuclear graphite $S(α, β, T)$ in Serpent

For advanced reactor applications, Neural Thermal Scattering (NeTS) modules were developed to predict the thermal scattering law (TSL or $S(α, β, T)$) of a nuclear graphite neutron moderator. NeTS are multi-layer, feedforward artificial neural networks, which act as universal function approximators designed for TSL datasets. In this case, a 4-layer neural network with 164 neurons per layer is trained using FLASSH evaluated data in PyTorch and serialized as a torchscript dictionary to predict $S(α, β, T)$ on-the-fly. Relative, absolute and maximum percent deviations of NeTS from File 7 data generated using the FLASSH code are on the order of 0.01%, 0.1% and 1%, respectively, with low inference latencies of 0.000172 s per $S(α, β, T)$ at a given temperature. Capturing the full dimensionality of possible inelastic neutron-lattice interactions, NeTS functionality is embedded in the Serpent Monte Carlo code, where $S(α, β, T)_{NeTS}$ sampling is conducted on-the-fly and compared to ACE look-up-tables for predicting TREAT criticality. k-eff differences between sampling algorithms of 6 pcm are observed and are within the order of Monte Carlo uncertainty. Compared to discrete and continuous-energy ACE files (30 MB and 131 MB per temperature), the NeTS format is on the order of 200–300 kB for a continuous-temperature, interpolation-free representation of $S(α, β, T)$ and cross sections. NeTS-in-Serpent runtimes comparable with ACE look-up tables are achieved by scaling NeTS for high performance computing architectures with hybrid OpenMP + MPI parallelization. This work validates a novel, self-contained reactor physics framework for predictive cross sections, and demonstrates a general methodology for embedding modern machine learning libraries within existing neutronic analysis frameworks.

Nuclear Criticality Safety Program (NCSP)↗
DOE OSTI2024

Universality of Collective Density Fluctuations in Liquids at and away from Equilibrium – An Integrated Neutron Scattering, Theoretical, and Computational Study (Final Technical Report)

Liquids, ubiquitous on earth, are prototypical disordered condensed matter. As the mediate phase between non-structured gases and ordered solids, liquids p ossess intriguing complexities that are absent on either extreme counter phase, especially when they are driven away from equilibrium. Despite decades of studies, the physics of liquids still keeps surprising us and challenges our understanding of condensed matter, emergent phenomena, and complex systems. Among the many interesting properties, the nature of collective dynamics in liquids remains elusive because of both the presence of strong interactions and the absence of translational invariance. This project studied the universal features of collective density fluctuations (or collective modes), which include both phonon-like excitations and collective relaxations, in the Q-dependent generalized hydrodynamic regime in liquids and liquid-like matter both at and away from equilibrium. We performed systematic studies of the fast collective dynamics (including both phonon-like excitations and collective relaxations) of four classes of liquids characterized by different fragilities and interactions using synergistically integrated coherent neutron scattering experiments (Inelastic Neutron Scattering (INS), Quasi-Elastic Neutron Scattering (QENS), and Neutron Spin Echo (NSE)), a ViscoElastic Hydrodynamics theory we have been developing, andMolecular Dynamics (MD) simulations and our analysis package LiquidLib. The transformative knowledge of the collective dynamics in liquids is important to understand and ultimately control the transport of mass, energy, and charge in liquids, both at and away from thermal equilibrium, which may will likely impact a wide range of disciplines.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Atomic Scale Crystal Field Mapping of Polar Vortices in Oxide Superlattices

Polar vortices in oxide superlattices can be utilized as potential candidates for data storage applications due to their unique polarization topologies. The structure and dipole arrangement in polar vortices has been studied via X-ray scattering techniques, (scanning) transmission electron microscopy ((S)/TEM) and computational calculations. However, the fundamental correlation between the atomic structure and the electronic structure (which is manifested in the chemical bonding) has heretofore not been explored. Further, The hybridization between nominally empty $\textit{d}$ orbitals on the B-site with the occupied O 2$\textit{p}$ orbitals favors the condensation of a polar (ferroelectric) state in $\textit{AB}$O 3 perovskite oxides. The complex, continuously rotating local polarization texture of the vortices, in turn, can result in especially intricate $\textit{d}$- orbital interactions. Soft X-ray spectroscopy can probe these interactions at the transition metal $\textit{L}$-edge, but these techniques do not have the spatial resolution to resolve variations within one vortex (~5 nm region). Electron energy loss spectroscopy (EELS) in the STEM mode uses inelastically scattered electrons to probe the core-shell excitations (empty density of states) of transition metals at atomic resolution.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

TNSL support in GNDS 2.0 and beyond [Slides]

This presentation begins by discussing the TNSL format options that went through a major overhaul in GNDS-2.0 and it examines the changes in 2.0. Additionally, it discusses three issues with further changes that should be considered. The first issue is that the project needs some guidance on what to expect when evaluations are performed with coherent inelastic. The second issue is that GNDS-2.0 does not provide a way to clearly specify in the evaluation how to switch to ‘standard’ incident neutron evaluations for energies or temperatures outside the TNSL domain. The third issue is that when GNDS-2.0 was designed, it was assumed that S(α,β) would always be given on a uniform interpolation grid. The presentation concludes by discussing how New JENDL-5 TNSL evaluations have some complications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Target mass corrections in lepton–nucleus DIS: Theory and applications to nuclear PDFs

Motivated by the wide range of kinematics covered by current and planned deep-inelastic scattering (DIS) facilities, we revisit the formalism, practical implementation, and numerical impact of target mass corrections (TMCs) for DIS on unpolarized nuclear targets. An important aspect is that we only use nuclear and later partonic degrees of freedom, carefully avoiding a picture of the nucleus in terms of nucleons. After establishing that formulae used for individual nucleon targets (p,n), derived in the Operator Product Expansion (OPE) formalism, are indeed applicable to nuclear targets, here we rewrite expressions for nuclear TMCs in terms of re-scaled (or averaged) kinematic variables. As a consequence, we find a representation for nuclear TMCs that is approximately independent of the nuclear target. We go on to construct a single-parameter fit for all nuclear targets that is in good numerical agreement with full computations of TMCs. We discuss in detail qualitative and quantitative differences between nuclear TMCs built in the OPE and the parton model formalisms, as well as give numerical predictions for current and future facilities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗