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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Effect of the orientation of Rydberg atoms on their collisional ionization cross section

Collisional ionization between two Rydberg atoms in relative motion is examined. A classical trajectory Monte Carlo method is used to determine the cross sections associated with Penning ionization. The dependence of the ionization cross section on the magnitude and the direction of orbital angular momentum of the electrons and the direction of the Laplace-Runge-Lenz vector of the electrons is studied. For a given magnitude of angular momentum, there can exist a difference of a factor of up to ~2.5 in the ionization cross section between the orientations with the highest and the lowest ionization cross section. As a result, the case of exchange ionization is examined and its dependence on the magnitude of angular momentum is studied.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Strongly anisotropic electronic and magnetic structures in oxide dichlorides RuOCl 2 and OsOCl 2

The van der Waals oxide dichlorides MOX 2 (M=V, Ta, Nb, Ru, and Os; X=halogen element), with different electronic densities, are attracting considerable attention. Ferroelectricity, spin-singlet formation, and orbital-selective Peierls phases were reported in this family with d 1 or d 2 electronic configurations, all believed to be caused by the strongly anisotropic electronic orbital degree of freedom. Here, using density functional theory and density matrix renormalization group methods, we investigate the electronic and magnetic properties of RuOCl 2 and OsOCl 2 with d 4 electronic configurations. Different from a previous study using VOI 2 with d 1 configuration, these systems with 4d4 or 5d4 do not exhibit a ferroelectric instability along the a axis. Due to the fully occupied dxy orbital in RuOCl 2 and OsOCl 2 , the Peierls instability distortion disappears along the b axis, leading to an undistorted Immm phase (No. 71). Furthermore, we observe strongly anisotropic electronic and magnetic structures along the a axis. For this reason, the materials of our focus can be regarded as “effective one-dimensional” systems even when they apparently have a dominant two-dimensional lattice geometry. The large crystal-field splitting energy (between dxz/yz and dxy orbitals) and large hopping between nearest-neighbor Ru and Os atoms suppresses the J = 0 singlet state in MOCl 2 (M=Ru or Os) with electronic density n = 4, resulting in a spin-1 system. Moreover, we find staggered antiferromagnetic order with π wave vector along the M-O chain direction (a axis) while the magnetic coupling along the b axis is weak. Based on Wannier functions from first-principles calculations, we calculated the relevant hopping amplitudes and crystal-field splitting energies of the t 2g orbitals for the Os atoms to construct a multiorbital Hubbard model for the M-O chains. Staggered AFM with ↑|-|↓-↑|-|↓ spin structure dominates in our density matrix renormalization group calculations, in agreement with density functional theory calculations. Our results for RuOCl 2 and OsOCl 2 provide guidance to experimentalists and theorists working on this interesting family of oxide dichlorides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Weibel instability beyond bi-Maxwellian anisotropy

The shape of the anisotropic velocity distribution function, beyond the realm of strict Maxwellians can play a significant role in determining the evolution of the Weibel instability dictating the dynamics of self-generated magnetic fields. For non-Maxwellian distribution functions, we show that the direction of the maximum growth rate wave vector changes with shape. In this work, we investigate different laser-plasma interaction model distributions which show that their Weibel generated magnetic fields may require closer scrutiny beyond the second moment (temperature) anisotropy ratio characterization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Plasmonic surface lattice resonances in nanoparticle arrays

This work reviews the literature and provides a detailed computational analysis of the optical properties of one- and two-dimensional arrays of silver and gold nanoparticles, with emphasis on surface lattice resonances (SLRs) that arise when localized plasmon resonances (LSPRs) in the nanoparticles couple to diffraction resonances that are determined by the interparticle spacing to give polariton modes in which the two types of excitations are coherently coupled. The computations are based on the coupled dipole approximation, which provides a nearly quantitative description of the extinction spectra for arrays of this type where the particles are well separated and not too large. The computations are used to determine many characteristics of SLRs associated with the lower polariton mode that is mostly photonic in nature, and we also study the upper polariton that is dominated by the LSPR response, as well as Rayleigh anomalies (RAs) that correspond to purely diffractive excitation. The calculations explore the sensitivity of these excitations to the directions of the incident wave and polarization vectors relative to the array axis, the effect of array spacing and number of particles in the array, and the effect of nanoparticle radius and background refractive indices. Details of the physical mechanisms involved in determining blue- and/or redshifts as structural parameters are varied is provided, with SLR’s being sensitive to far-field coupling, while LSPR’s can also be sensitive to near- and intermediatefield interactions that in some cases are similar to effects found in dye molecule aggregates.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Collective optical Thomson scattering in pulsed-power driven high energy density physics experiments (invited)

Optical collective Thomson scattering is used to diagnose magnetized high energy density physics experiments at the Magpie pulsed-power generator at Imperial College London. The system uses an amplified pulse from the 2nd harmonic of a Nd:YAG laser (3 J, 8 ns, 532 nm) to probe a wide diversity of hightemperature plasma objects; with densities in the range of 10 17 -10 19 cm -3 and temperatures between 10 eV and a few keV. The scattered light is collected from 100 μm-scale volumes within the plasmas, which are imaged onto optical fiber arrays. Multiple collection systems observe these volumes from different directions, providing simultaneous probing with different scattering K-vectors (and different associated α-parameters, typically in the range 0.5 – 3) allowing independent measurements of separate velocity components of the bulk plasma flow. The fiber arrays are coupled to an imaging spectrometer with a gated ICCD. The spectrometer is configured to view the ion-acoustic waves (IAWs) of the collective Thomson scattered spectrum. Fits to the spectra with the theoretical spectral density function S(K,ω) yield measurements of the local plasma temperatures and velocities. Fitting is constrained by independent measurements of the electron density from laser interferometry, and the corresponding spectra for different scattering vectors. Furthermore, this TS diagnostic has been successfully implemented on a wide range of experiments, revealing temperature and flow velocity transitions across magnetized shocks, inside rotating plasma jets and imploding wire arrays, as well as providing direct measurements of drift velocities inside a magnetic reconnection current sheet.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Fast transformations between configuration state function and Slater determinant bases for direct configuration interaction

A hybrid configuration state function (CSF) and Slater determinant (SD) basis full configuration interaction (CI) program was developed to simultaneously take advantage of fast SD basis algorithms for σ = Hc formation and the smaller CI vector length and more robust convergence offered by a CSF basis. Graphical processing unit acceleration of the direct CSF-SD and SD-CSF basis transformation algorithms ensures that the combined transformation time per iteration relative to σ formation is small (~15%). In addition to the obvious benefits of reducing the memory footprint of the CI vector, additional computational savings are demonstrated that rely directly on the size of the CI basis, in one particular case reducing the CI time-to-solution of a HF-CAS-(16,16)-CI/6-31G calculation of ethylene from 1954.79 s to 956 s by using a CSF basis, a 2.0× speedup.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Phonon spectrum of underdoped HgBa 2 CuO 4+δ investigated by neutron scattering

The cuprates exhibit a prominent charge-density-wave (CDW) instability with a wave vector along [100], i.e., the Cu-O bond direction. Whereas CDW order is most prominent at moderate doping and low temperature, there exists increasing evidence for dynamic charge correlations throughout a large portion of the temperature-doping phase diagram. In particular, the signatures of incipient charge order have been observed as phonon softening and/or broadening near the CDW wave vector approximately halfway through the Brillouin zone. Most of this work is focused on moderately doped cuprates, for which the CDW order is robust, or on optimally doped samples, for which the superconducting transition temperature (T c ) attains its maximum. Here we present a time-of-flight neutron scattering study of phonons in simple-tetragonal HgBa 2 CuO 4+δ (T c = 55 K) at a low doping level where prior work showed the CDW order to be weak. We employ and showcase a new software-based technique that mines a large number of measured Brillouin zones for useful data in order to improve accuracy and counting statistics. Density-functional theory has not provided an accurate description of phonons in HgBa2CuO4+δ, yet we find the right set of parameters to qualitatively reproduce the data. The notable exception is a dispersion minimum in the longitudinal Cu-O bond-stretching branch along [100]. Here, this discrepancy suggests that, while CDW order is weak, there exist significant dynamic charge correlations in the optic phonon range at low doping, near the edge of the superconducting dome.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Loop-string-hadron approach to SU(3) lattice Yang-Mills theory: Hilbert space of a trivalent vertex

The construction of gauge-invariant states of SU(3) lattice gauge theories has garnered new interest in recent years, but implementing them is complicated by the need for SU(3) Clebsch-Gordon coefficients. In the loop-string-hadron (LSH) approach to lattice gauge theories, the elementary excitations are strictly gauge invariant, and constructing the basis requires no knowledge of Clebsch-Gordon coefficients. Originally developed for SU(2), the LSH formulation was recently generalized to SU(3), but limited to one spatial dimension. In this work, we generalize the LSH approach to constructing the basis of SU(3) gauge-invariant states at a trivalent vertex—the essential building block to multidimensional space. A direct generalization from the SU(2) vertex yields a legitimate basis; however, in certain sectors of the Hilbert space, the naive LSH basis vectors so defined suffer from being nonorthogonal. The issues with orthogonality are directly related to the “missing label” or “outer multiplicity” problem associated with SU(3) tensor products and may also be phrased in terms of Littlewood-Richardson coefficients or the need for a “seventh Casimir” operator. The states that are unaffected by the problem are orthonormalized in closed form. For the sectors that are afflicted, we discuss the nonorthogonal bases and their orthogonalization. A few candidates for seventh Casimir operators are readily constructed from the suite of LSH gauge-singlet operators. The diagonalization of a seventh Casimir represents one prescriptive solution toward obtaining a complete orthonormal basis, but a closed-form general solution remains to be found. Published by the American Physical Society 2025

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Revealing the Subsurface Basal $\langle$a$\rangle$ Dislocation Activity in Magnesium Through Lattice Rotation Analysis

A method was proposed in this study to reveal the subsurface basal dislocation activity in Mg-Y alloy and determine the corresponding Burgers vector. This is achieved by correlating the slip directions of dislocations to the lattice rotation represented by the {0001} pole figure. The identified basal slip system by this approach was verified by micro-Laue diffraction. This method can be applied as a complementary method to the conventional slip trace analysis to study the dislocation behavior of Mg alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mapping of inhomogeneous quasi-3D electrostatic field in electro-optic materials

Abstract This paper describes a new method for direct measurement and evaluation of the inhomogeneous electrostatic vector field with translational symmetry in electro-optic materials exhibiting the Pockels effect. It is based on the evaluation of maximum transmittance of low intensity light passing through a sample under a voltage bias. Here, the sample is located between rotating crossed polarizers, and camera images are obtained at each point to determine the electric field. The evaluation procedure is demonstrated using data acquired on a CdZnTeSe quasi-hemispheric semiconductor gamma-ray detector. In addition to CdTe-related compounds, the method can be used for various other materials showing $$\overline{4}3m$$ 4 ¯ 3 m symmetry such as GaAs, CdTe, GaP, 3C-SiC, and ZnS. Furthermore, it can be generalized to other crystalline materials showing the Pockels effect. The method can be used to probe the space charge and the electric field in several kinds of electronic components and devices, as well as provide useful data on the role of defects, contact configurations and other surface and bulk inhomogeneities in the material that can affect the distribution of the internal electric field.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Probing topological quantum matter with scanning tunnelling microscopy

The search for topological phases of matter is evolving towards strongly interacting systems, including magnets and superconductors, where exotic effects emerge from the quantum-level interplay between geometry, correlation and topology. Over the past decade or so, scanning tunnelling microscopy has become a powerful tool to probe and discover emergent topological matter, because of its unprecedented spatial resolution, high-precision electronic detection and magnetic tunability. Scanning tunnelling microscopy can be used to probe various topological phenomena, as well as complement results from other techniques. We discuss some of these proof-of-principle methodologies applied to probe topology, with particular attention to studies performed under a tunable vector magnetic field, which is a relatively new direction of recent focus. Finally, we then project the future possibilities for atomic-resolution tunnelling methods in providing new insights into topological matter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Computational approaches to model X-ray photon correlation spectroscopy from molecular dynamics

X-ray photon correlation spectroscopy (XPCS) allows for the resolution of dynamic processes within a material across a wide range of length and time scales. X-ray speckle visibility spectroscopy (XSVS) is a related method that uses a single diffraction pattern to probe ultrafast dynamics. Interpretation of the XPCS and XSVS data in terms of underlying physical processes is necessary to establish the connection between the macroscopic responses and the microstructural dynamics. To aid the interpretation of the XPCS and XSVS data, we present a computational framework to model these experiments by computing the X-ray scattering intensity directly from the atomic positions obtained from molecular dynamics simulations. We compare the efficiency and accuracy of two alternative computational methods: the direct method computing the intensity at each diffraction vector separately, and a method based on fast Fourier transform that computes the intensities at all diffraction vectors at once. Furthermore, the computed X-ray speckle patterns capture the density fluctuations over a range of length and time scales and are shown to reproduce the known properties and relations of experimental XPCS and XSVS for liquids.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Multitask graph neural networks for elastoplastic response prediction in dual-phase polycrystals

Microstructure-sensitive prediction of elastoplastic response remains a recurring bottleneck in multiscale damage and fatigue modeling, where large ensembles of statistically distinct polycrystals are required to quantify variability and extreme-value behavior. In this work, we develop a multitask graph neural network (GNN) surrogate that maps dual-phase ferrite–martensite polycrystal microstructures to Statistical Volume Element (SVE)-level elastoplastic Quantities of Interest (QoIs). Each SVE is represented as a grain-adjacency graph, with node features encoding phase, geometry, and crystallographic orientation, and edge features encoding relative misorientation. A message-passing graph convolution generates node embeddings, which are pooled into a graph representation and passed to a multitask regression head that jointly predicts 10 scalar QoIs and vector-valued stress–strain responses in orthogonal loading directions across multiple martensite volume fractions and SVE sizes. Results show high accuracy for scalar QoIs and strong agreement for full stress–strain trajectories, with population envelopes reproducing both median behavior and finite-SVE variability across compositions and partition scales. A unified model trained on pooled volume-fraction data preserves most within-regime accuracy relative to regime-specific models while also capturing the broader cross-regime variation reflected in the pooled test set. Distributional comparisons further demonstrate that the surrogate preserves heterogeneity under SVE partitioning, enabling statistically consistent block-wise random-field construction for mesoscale analyses. Overall, the proposed grain-graph surrogate provides a practical pathway to accelerate ensemble-based studies of SVE-level constitutive variability in dual-phase polycrystals.

Crystal plasticity↗
DOE OSTI2020

Properties and Astrophysical Implications of the 150 M ⊙ Binary Black Hole Merger GW190521

The gravitational-wave signal GW190521 is consistent with a binary black hole (BBH) merger source at redshift 0.8 with unusually high component masses, 85-14+21 M o˙ and 66-18+17 M ⊙ , compared to previously reported events, and shows mild evidence for spin-induced orbital precession. The primary falls in the mass gap predicted by (pulsational) pair-instability supernova theory, in the approximate range 65-120 M ⊙ . The probability that at least one of the black holes in GW190521 is in that range is 99.0%. The final mass of the merger (142-16+28 M ⊙ ) classifies it as an intermediate-mass black hole. Under the assumption of a quasi-circular BBH coalescence, we detail the physical properties of GW190521's source binary and its post-merger remnant, including component masses and spin vectors. Three different waveform models, as well as direct comparison to numerical solutions of general relativity, yield consistent estimates of these properties. Tests of strong-field general relativity targeting the merger-ringdown stages of the coalescence indicate consistency of the observed signal with theoretical predictions. We estimate the merger rate of similar systems to be 0.13-0.11+0.30 Gpc -3 yr -1 . We discuss the astrophysical implications of GW190521 for stellar collapse and for the possible formation of black holes in the pair-instability mass gap through various channels: via (multiple) stellar coalescences, or via hierarchical mergers of lower-mass black holes in star clusters or in active galactic nuclei. We find it to be unlikely that GW190521 is a strongly lensed signal of a lower-mass black hole binary merger. We also discuss more exotic possible sources for GW190521, including a highly eccentric black hole binary, or a primordial black hole binary.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Atomically Resolved Acoustic Dynamics Coupled with Magnetic Order in a Van der Waals Antiferromagnet

Magnetoelastic coupling in van der Waals (vdW) magnetic materials enables a unique interplay between the spin and lattice degrees of freedom. Characterizing the elastic responses with atomic and femtosecond resolution across the magnetic transition is essential for guiding the design of magnetically tunable actuators and strain-mediated spintronic devices. Here, ultrafast X-ray diffraction employed at a free-electron laser reveals that the atomic displacements, wave vectors, and dispersion relations of acoustic phonon modes in a vdW antiferromagnet FePS3 are coupled with the magnetic order, by tracking both in-plane and out-of-plane Bragg peaks upon optical excitation across the Néel temperature (TN). One transverse mode shows that a quasi-out-of-plane atomic displacement undergoes a significant directional change across TN. Its quasi-in-plane wave vector is derived by comparing the measured sound velocity and the first-principles calculations. The other transverse mode is an interlayer shear acoustic mode whose amplitude is strongly enhanced in the antiferromagnetic phase, exhibiting eight times stronger amplitude than the longitudinal acoustic mode below TN. The atomically resolved characterization of acoustic phonon dynamics that couple with magnetic ordering opens opportunities for harnessing unique magnetoelastic coupling in vdW magnets on ultrafast timescales.

coherent acoustic phonons↗
DOE OSTI2024

Stable Spin Direction Measurements at RHIC with Polarized Proton Beams

We describe methods for measuring the three-dimensional stable spin vector at the STAR detector (using STAR local polarimetry) and at the proton-Carbon coulomb nuclear interaction polarimeter at the 12 o’clock RHIC interaction region (hereafter the pC polarimeter). These polarimeters can only provide information about the two transverse components of the stable spin direction. If a known, local spin rotation can be generated at the location of the polarimeter, then the longitudinal component can be calculated by comparing the transverse components before and after the rotation. At STAR the stable spin direction can be rotated using the helical dipole spin rotators. At the pC polarimeter, a local horizontal orbital angle is introduced to rotate the stable spin direction. The stable spin direction at the hydrogen jet polarimeter is determined by transporting the spin vector at the pC polarimeter target to the location of the jet using a Zgoubi model. We describe the measurement and analysis methods used and present results of measurements made during RHIC Run 22.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Beyond the Holographic Entropy Cone via Cycle Flows

Motivated by bit threads, we introduce a new prescription for computing entropy vectors outside the holographic entropy cone. By utilizing cycle flows on directed graphs, we show that the maximum cycle flow associated to any subset of vertices, which corresponds to a subsystem, manifestly obeys purification symmetry. Furthermore, by restricting ourselves to a subclass of directed graphs, we prove that the maximum cycle flow obeys both subadditivity and strong subadditivity, thereby establishing it as a viable candidate for the entropy associated to the subsystem. Lastly, we demonstrate how our model generalizes the entropy vectors obtainable via conventional flows in undirected graphs, as well as conjecture that our model similarly generalizes the entropy vectors arising from hypergraphs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Photons from dark photon solitons via parametric resonance

Wave-like dark matter made of spin-1 particles (dark photons) is expected to form ground state clumps called "vector solitons", which can have different polarizations. Here, in this work, we consider the interaction of dark photons with photons, expressed as dimension-6 operators, and study the electromagnetic radiation that arises from an isolated vector soliton due to parametric resonant amplification of the ambient electromagnetic field. We characterize the directional dependence and polarization of the outgoing radiation, which depends on the operator as well as the polarization state of the underlying vector soliton. We discuss the implications of this radiation for the stability of solitons and as a possible channel for detecting mergers of vector solitons through astrophysical observations.

79 ASTRONOMY AND ASTROPHYSICS↗