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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Magnetic properties of a staggered S = 1 chain with an alternating single-ion anisotropy direction

Materials composed of spin-1 antiferromagnetic (AFM) chains are known to adopt complex ground states that are sensitive to the single-ion-anisotropy (SIA) energy ( D ), and intrachain ( J 0 ) and interchain ( J 1 , 2 ′ ) exchange energy scales. While theoretical and experimental studies have extended this model to include various other energy scales, the effect of the lack of a common SIA axis is not well explored. Here we investigate the magnetic properties of Ni ( pyrimidine ) ( H 2 O ) 2 ( NO 3 ) 2 , a chain compound where the tilting of Ni octahedra leads to a twofold alternation of the easy-axis directions along the chain. Muon-spin relaxation measurements indicate a transition to long-range order at T N = 2.3 K and the magnetic structure is initially determined to be antiferromagnetic and collinear using elastic neutron diffraction experiments. Inelastic neutron scattering measurements were used to find J 0 = 5.107 ( 7 ) K , D = 2.79 ( 1 ) K , J 1 ′ = 0.00 ( 5 ) K , J 2 ′ = 0.18 ( 3 ) K , and a rhombic anisotropy energy E = 0.19 ( 9 ) K . Mean-field modeling reveals that the ground state structure hosts spin canting of ϕ ≈ 6 . 5 ∘ , which is not detectable above the noise floor of the elastic neutron diffraction data. Monte Carlo simulation of the powder-averaged magnetization, M ( H ) , is then used to confirm these Hamiltonian parameters, while single-crystal M ( H ) simulations provide insight into features observed in the data. Published by the American Physical Society 2025

Vaidya, S. (ORCID:000000033975497X)↗
NASA NTRS1992

Rate calculations for the simultaneous vibrational relaxation and dissociation of nitrogen

Experimental data on vibrational relaxation and dissociation rates in highly nonequilibrium gases are scarce. Recently there have been several attempts at generating these rates by direct calculation of inelastic collision cross-sections. Some issues that need to be considered if such calculations are to be used as a basis for analysis and design are examined. In particular, the following are examined: (1) collinear vs 3D scattering models, (2) accurate intermolecular potentials, (3) closed channels and acceleration schemes, (4) thermal averaging and thermal rates, and (5) code validation. It has been necessary to confront these issues during the course of N2-N2 and N2-N inelastic cross-section calculations.

Gonzales, David A.↗
DOE OSTI2025

Interplay of Nuclear and New Physics with Low-Energy Neutrino Sources

Low-energy neutrino sources, such as those from stopped pion or core-collapse supernova, interact with target nuclei in detectors through either coherent elastic or inelastic scattering processes. These interactions provide valuable insights into various Standard Model and Beyond the Standard Model phenomena, with significant implications for nuclear physics, particle physics, and astrophysics. The precision of coherent elastic scattering, where the nucleus remains in its ground state, depends on the accuracy of the underlying weak form factor of the nucleus. In contrast, inelastic scattering, where neutrinos excite the target nucleus to low-lying nuclear states, involves complex nuclear structures and dynamics and are quite poorly constrained. In this talk, I will present an overview of the field, highlight recent advancements, and outline future directions.

Pandey, Vishvas [Fermilab] (ORCID:0000000230827987↗
DOE OSTI2025

Localized triplons and site stuffing in the quantum dimer magnet BiYbGeO5

Thermodynamic and muon spin relaxation measurements have recently highlighted BiYbGeO5 as a new example of a rare-earth-based quantum dimer magnet with isolated Yb3+ spin-1/2 dimers. However, direct spectroscopic evidence of the triplet excitations and measurements of the structural disorder are lacking. In this work, polycrystalline BiYbGeO5 was synthesized using conventional high-temperature solid-state methods and investigated via high-resolution neutron powder diffraction and inelastic neutron scattering. Diffraction measurements down to 58 mK reveal no signatures of magnetic order and indicate that nearly 20% of Yb3+ sites are replaced by nonmagnetic Bi3+, introducing significant structural disorder. Inelastic neutron scattering shows dispersionless triplon excitations, consistent with localized, noninteracting spin dimers. Fits to the triplet excitation spectrum with an XXZ-type anisotropic exchange give 𝐽XX=0.100⁢(1)⁢meV and 𝐽Z=0.202⁢(1)⁢meV. These findings establish BiYbGeO5 as a structurally disordered but magnetically well-isolated quantum dimer system, providing a model platform for studying the resilience of entangled spin states to site dilution.

Kapoor, Rachit [Brock University, Canada]↗
DOE OSTI2024

Speed of sound in methane under conditions of planetary interiors

We present direct observations of acoustic waves in warm dense matter. We analyze wave-number- and energy-resolved x-ray spectra taken from warm dense methane created by laser heating a cryogenic liquid jet. X-ray diffraction and inelastic free-electron scattering yield sample conditions of 0.3 ± 0.1 eV and 0.8 ± 0.1 g/ cm − 3 , corresponding to a pressure of ∼ 13 GPa. Inelastic x-ray scattering was used to observe the collective oscillations of the ions. With a highly improved energy resolution of ∼ 50 meV, we could clearly distinguish the Brillouin peaks from the quasielastic Rayleigh feature. Data at different wave numbers were utilized to derive a sound speed of 5.9 ± 0.5 km/s, marking a high-temperature data point for methane and demonstrating consistency with Birch's law in this parameter regime. Published by the American Physical Society 2024

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Magnetic excitations and absence of charge order in the van der Waals ferromagnet Fe 4.75 GeTe 2

Understanding the ground state of van der Waals (vdW) magnets is crucial for designing devices leveraging these platforms. Here, we investigate the magnetic excitations and charge order in Fe 4.75 GeTe 2 , a vdW ferromagnet with ≈ 315 K Curie temperature. Using Fe L 3 -edge resonant inelastic X-ray scattering, we observe a dual nature of magnetic excitations, comprising a coherent magnon and a broad non-dispersive continuum extending up to 150 meV, 50% higher than in Fe 2.72 GeTe 2 . The continuum intensity is sinusoidally modulated along the stacking direction L, with a period matching the inter-slab distance. Our results indicate that while the dual character of the magnetic excitations is generic to Fe-Ge-Te vdW magnets, Fe 4.75 GeTe 2 exhibits a longer out-of-plane magnetic correlation length, suggesting enhanced 3D magnetic character. Furthermore, resonant X-ray diffraction reveals that previously reported ±(1/3, 1/3, L) peaks originate from crystal structure rather than from charge order.

Ferromagnetism↗
NASA NTRS2005

Simultaneous Conoscopic Holography and Raman Spectroscopy

A new instrument was developed for chemical characterization of surfaces that combines the analytical power of Raman spectroscopy with the three-dimensional topographic information provided by conoscopic holography. The figure schematically depicts the proposed hybrid instrument. The output of the conoscopic holographic portion of the instrument is a topographical map of the surface; the output of the Raman portion of the instrument is hyperspectral Raman data, from which the chemical and/or biological composition of the surface would be deduced. By virtue of the basic principles of design and operation of the instrument, the hyperspectral image data would be inherently spatially registered with the topographical data. In conoscopic holography, the object and reference beams of classical holography are replaced by the ordinary and extraordinary components generated by a single beam traveling through a birefringent, uniaxial crystal. In the basic conoscopic configuration, a laser light is projected onto a specimen and the resulting illuminated spot becomes a point source of diffuse light that propagates in every direction. The laser beam is rasterscanned in two dimensions (x and y) perpendicular to the beam axis (z), and at each x,y location, the pattern of interference between the ordinary and extraordinary rays is recorded. The recorded interferogram constitutes the conoscopic hologram. Of particular significance for the proposed instrument is that the conoscopic hologram contains information on the z coordinate (height) of the illuminated surface spot. Hence, a topographical map of the specimen is constructed point-by-point by rastering the laser beam in the x and y directions and correlating the x and y coordinates with the z information obtained from the interferograms. Conoscopic imaging is an established method, and conoscopic laboratory instruments for surface metrology are commercially available. In Raman spectroscopy of a surface, one measures the spectrum of laser light scattered inelastically from a laser-illuminated spot on the surface. The wavelengths of the inelastically scattered light differ from that of the incident laser beam by amounts that correspond to the energies of molecular vibrations. The resulting vibrational spectrum can be used to identify the molecules. Raman spectroscopy is a standard laboratory technique for identifying mineralogical, biological, and other specific chemical compositions.

Schramm, Harry F.↗
DOE OSTI2026

Determination of proton PDF uncertainties with Markov chain Monte Carlo

We present an analysis of parton distribution functions (PDFs) of the proton using Markov chain Monte Carlo (MCMC) methods. The MCMC approach naturally implements Bayes’ theorem and, thus, provides a means to directly sample the underlying probability distribution—in this case, the probability distribution of the PDF parameters. This allows for a straightforward propagation of the resulting uncertainties into any PDF-dependent observable, preserving their simple probabilistic interpretation. In our analysis we include a broad set of deep inelastic scattering data from HERA, BCDMS and NMC experiments along with the Drell-Yan, 𝑊 and 𝑍 boson data from LHC and Tevatron experiments, which combined with theoretical calculations at next-to-next-to-leading order in QCD allow for realistic determination of PDFs. The main focus of this analysis is to explore alternative methods for PDF uncertainty estimation that are more firmly grounded in statistical principles. We show that the flexibility of the Bayes framework, allowing one, e.g., to account for non-Gaussianity or inconsistencies of datasets, is crucial to extract realistic uncertainties when such assumptions are not fulfilled. We also demonstrate that MCMC allows one to determine the Δ⁢𝜒 2 value corresponding to a given confidence level in the sample, which can, in turn, be used as a statistically well-founded tolerance criterion used in the Hessian method, thus addressing one of its main long-standing drawbacks.

Risse, Peter Clemens [Universität Münster (Germany↗
DOE OSTI2026

Lattice dynamics of alpha-uranium measured on ARCS.

The combined inelastic neutron scattering data from ARCS for alpha-Uranium single crystal measured at 300K, 200K, 70K and 20K. The incident neutron energy was 30 meV. To obtain a significant four-dimensional Q-E volume, the crystal was measured in two scattering geometries, with the [001] and [011] directions oriented along the vertical rotations axis. For each geometry, the crystal was rotated in 1 degree steps with respect to the incident beam. All the individual angles data files at each temperature were merged and analyzed using SHIVER software package (https://neutrons.github.io/Shiver/). The files labeled a_U_HKL_20K_new.nxs, a_U_HKL_70K.nxs, a_U_HKL_200K.nxs and a_U_HKL_300K.nxs are for [011] oriented scattering at 20K, 70K, 200K, and 300K respectively. The files labeled a_U_HK0_70K.nxs, a_U_HK0_200K.nxs and a_U_HK0_300K.nxs are for [001] oriented scattering at temperatures 70K, 200K and 300K respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Physics-guided dual implicit neural representations for source separation

Significant challenges exist in efficient data analysis of most advanced experimental and observational techniques because the collected signals often include unwanted contributions, such as background and signal distortions, that can obscure the physically relevant information of interest. To address this, we have developed a self-supervised machine-learning approach for source separation using a dual implicit neural representation framework that jointly trains two neural networks: one for approximating distortions of the physical signal of interest and the other for learning the effective background contribution. Our method learns directly from the raw data by minimizing a reconstruction-based loss function without requiring labeled data or pre-defined dictionaries. We demonstrate the effectiveness of our framework by considering a challenging case study involving large-scale simulated, as well as experimental, momentum-energy-dependent inelastic neutron scattering data in a four-dimensional parameter space, characterized by heterogeneous background contributions and unknown distortions to the target signal. The method is found to successfully separate physically meaningful signals from a complex or structured background even when the signal characteristics vary across all four dimensions of the parameter space. An analytical approach that informs the choice of the regularization parameter is presented. Our method offers a versatile framework for addressing source separation problems across diverse domains, ranging from superimposed signals in astronomical measurements to structural features in biomedical image reconstructions.

47 OTHER INSTRUMENTATION↗
NASA NTRS1991

The application of time-dependent wavepacket methods to reactive scattering

Several methods for performing numerically exact reactive scattering calculations using time-dependent wavepackets are reviewed. The basic idea is to take the multiarrangement reactive problem and reformulate it as one or more inelastic ones. In the simplest method, total reaction probabilities are extracted by calculating the flux of the wavepacket as it leaves the interaction region in the direction of the reactive arrangement. To make this practical, complex potentials that absorb the wavepacket before it reaches the numerical grid boundary are used. Methods that generate observables ranging from total, energy-averaged reaction probabilities up to energy- and state-resolved S-matrix elements are used. Techniques for efficiently performing the necessary inelastic wavepacket propagation are also reviewed.

Neuhauser, Daniel↗
DOE OSTI2026

Mapping resonant inelastic x-ray scattering onto electronic structure of iridium compounds

Resonant inelastic X-ray scattering (RIXS) is an indispensable tool that can selectively probe the electronic structure of active sites in energy conversion systems, for example, iridium oxides. However, decoding the RIXS spectra remains challenging due to its inherently complex many-body interactions. Here, we analyze Ir L 3 edge RIXS spectra of Ir, IrCl 3 , and IrO 2 , employing the joint density of states (JDOS) calculated directly from electronic band-structure calculations. The overall energy-loss features in the RIXS spectra are well reproduced by the JDOS, reaffirming the close correspondence between electron–hole excitations and RIXS spectra observed in prior studies. Intriguingly, the RIXS spectra above ∼4 eV in metallic Ir and IrO 2 follow a power-law behavior, 𝐼 RIXS ~Δ −𝑝 , where Δ is the energy loss and p is the associated power-law exponent. This is consistent with edge-singularity behavior commonly found in resonant X-ray scattering from metallic samples. Furthermore, orbital-projected JDOS enables a decomposition of the IrO 2 spectrum into specific dd transitions, providing a clear interpretation of orbital excitations and an efficient strategy for decoding RIXS spectra in iridium-based energy conversion systems.

5d↗
NASA NTRS1990

Magnetospheric interaction with Triton's ionosphere

The large electron densities measured by the Voyager radio occultation experiment are attributed to the precipitation of magnetospheric electrons with energy above 10 keV. Because the ionospheric electric Pedersen conductivity of Triton is about 10,000-20,000 mho and the Alfven conductance is about 3.5 mho, direct convective flow of plasma into the essentially infinitely conducting ionosphere is negligible. Magnetospheric electrons are transported to Triton's ionopause by curvature drift as a result of weak magnetic field line draping in a sub-Alfvenic plasma interaction with Triton. At the ionopause energetic electrons have a high probability of elastic and inelastic scattering and precipitate into the upper atmosphere. The average power dissipation is estimated to be about (2 - 3) x 10 to the 8th W.

Strobel, Darrell F.↗
DOE OSTI2025

Statistical inference of collision frequencies from x-ray Thomson scattering spectra

Thomson scattering spectra measure the response of plasma particles to incident radiation. In warm dense matter, which is opaque to visible light, x-ray Thomson scattering (XRTS) enables a detailed probe of the electron distribution and has been used as a diagnostic for electron temperature, density, and plasma ionization. In this work, we examine the sensitivities of inelastic XRTS signatures to modeling details, including the dynamic collision frequency and the electronic density of states. Applying verified Monte Carlo inversion methods to dynamic structure factors obtained from time-dependent density functional theory, we assess the utility of XRTS signals as a way to inform the dynamic collision frequency, especially its direct-current limit, which is directly related to the electrical conductivity.

Collision frequency↗
DOE OSTI2025

Advanced spectroscopic studies of (PPh 4 ) 2 [Co(N 3 ) 4 ], a field-induced single-ion magnet

The high-spin Co II complex (PPh 4 ) 2 [Co(N 3 ) 4 ] (Co-N 3 )has been investigated using advanced spectroscopic techniques [far-IR magneto-spectroscopy (FIRMS), high-frequency and high-field EPR (HFEPR), and inelastic neutron scattering (INS)] to study its zero-field-splitting (ZFS), giving spin-Hamiltonian (SH) parameters. The analysis of multi-frequency HFEPR reveals the easy-axis anisotropy with a D value of −10.39(5) cm −1 and a rhombic ratio (E/D) of 0.21(1). The magnetic properties have also been probed by direct-current (DC) magnetometry, suggesting minor differences in anisotropy from the previously reported polymorph (Co-N 3 ′). Ligand-field theory (LFT) analysis indicates that the structures of Co-N 3 and Co-N 3 ′ are closer to D 2d symmetry than other symmetries considered. Alternate-current (AC) susceptibility reveals slow magnetic relaxation under an applied field, indicating that Co-N 3 is a field-induced single-ion magnet (SIM). Here, while both Co-N 3 and Co-N 3 ′ were studied by DC magnetometry, one unusual aspect of the current work on Co-N 3 is that advanced spectroscopies HFEPR, FIRMS, and INS were used to directly observe transitions between ZFS split states, giving accurate SH parameters.

Hand, Adam T. [Univ. of Tennessee, Knoxville, TN (↗
DOE OSTI2025

Observation of Anisotropic Dispersive Dark-Exciton Dynamics in CrSBr

Many-body excitons in CrSBr are attracting intense interest in view of their highly anisotropic magneto-optical coupling and their potential for novel optical interfaces within spintronic and magnonic devices. Characterizing the orbital character and propagation of these electronic excitations is crucial for understanding and controlling their behavior; however, this information is challenging to access. High resolution resonant inelastic x-ray scattering is a momentum-resolved technique that can address these crucial questions. Here, we present measurements collected at the Cr 𝐿 3 -edge which show a rich spectrum of excitations with a variety of spin-orbital characters. While most of these excitations appear to be localized, the dispersion of the lowest energy dark exciton indicates that it is able to propagate along both the 𝑎 and 𝑏 directions within the planes of the crystal. This two-dimensional character is surprising as it contrasts with electrical conductivity and the behavior of the bright exciton, both of which are strongly one dimensional. The discovery of this propagating dark exciton highlights an unusual coexistence of one- and two-dimensional electronic behaviors in CrSBr.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1993

Laser Rayleigh and Raman Diagnostics for Small Hydrogen/oxygen Rockets

Localized velocity, temperature, and species concentration measurements in rocket flow fields are needed to evaluate predictive computational fluid dynamics (CFD) codes and identify causes of poor rocket performance. Velocity, temperature, and total number density information have been successfully extracted from spectrally resolved Rayleigh scattering in the plume of small hydrogen/oxygen rockets. Light from a narrow band laser is scattered from the moving molecules with a Doppler shifted frequency. Two components of the velocity can be extracted by observing the scattered light from two directions. Thermal broadening of the scattered light provides a measure of the temperature, while the integrated scattering intensity is proportional to the number density. Spontaneous Raman scattering has been used to measure temperature and species concentration in similar plumes. Light from a dye laser is scattered by molecules in the rocket plume. Raman spectra scattered from major species are resolved by observing the inelastically scattered light with linear array mounted to a spectrometer. Temperature and oxygen concentrations have been extracted by fitting a model function to the measured Raman spectrum. Results of measurements on small rockets mounted inside a high altitude chamber using both diagnostic techniques are reported.

Degroot, Wilhelmus A.↗
DOE OSTI2024

Recent Progress in Low-Energy Neutrino-Nucleus Interactions Physics

Tens of MeV neutrinos, such as those from stopped pion or core-collapse supernova sources, interact with target nuclei in detectors through either coherent elastic or inelastic scattering processes. These interactions provide valuable insights into various Standard Model and Beyond the Standard Model phenomena, with significant implications for nuclear physics, particle physics, and astrophysics.The precision of coherent elastic scattering, where the nucleus remains in its ground state, depends on the accuracy of the underlying weak form factor of the nucleus. In contrast, inelastic scattering, where neutrinos excite the target nucleus to low-lying nuclear states, involves complex nuclear structures and dynamics and are quite poorly constrained. Moreover, these low-energy processes also have implications for neutrino-nucleus scattering of GeV energy neutrino beams. In this talk, I will present an overview of the field, highlight recent advancements, and outline future directions.

Pandey, Vishvas↗