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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Electronic and magnetic properties of hole-doped topological kagome Fe 1−𝑥 ⁢Mn 𝑥 ⁢Sn thin films

We have investigated the electronic and magnetic structures of topological kagome Fe 1−𝑥 ⁢Mn 𝑥 ⁢Sn (0 ≤ 𝑥 ≤ 0.3) thin films via neutron diffraction, electronic transport measurements, and ab initio density functional theory (DFT) to understand the interplay between hole doping, magnetism, and the electronic structures. Temperature-dependent neutron diffraction measurements on parent FeSn reveal the Néel temperature to be 𝑇 N ∼ 355 K and the underlying A-type antiferromagnetic ordering is associated with a wave vector 𝒒 = (001/2). Upon Mn doping to 𝑥 = 0.15, 𝑇 N decreases slightly while the magnetic ordering vector remains the same. Resistivity measurements show metallic characteristics and in-plane anisotropy down to 10 K for all the investigated samples. The effects of hole doping are mapped in terms of electronic ground state calculations via DFT which show that the Dirac point is moved closer to the Fermi level (𝐸 F ) and the flat bands get pushed away from 𝐸 F upon hole doping. However, a comparison between hole-doped Fe 1−𝑥⁢ Mn 𝑥⁢ Sn and electron-doped Fe 1−𝑥 ⁢Co 𝑥 ⁢Sn indicates that the Néel temperature does not scale with the position of 𝐸 F relative to the flat band. Furthermore, our results establish the antiferromagnetic state of FeSn and Fe 1−𝑥 ⁢Mn 𝑥⁢ Sn films at room temperature, laying the groundwork for future studies of magnetism in kagome heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Isomeric Yield Ratios of fission products: a missing piece in reactor antineutrino summation calculations

The calculation of the spectrum of antineutrinos ( $\overline{V}$ e ) from a reactor is a complicated problem requiring several nuclear data and physics inputs. Many of these have been investigated thoroughly to improve calculations and properly account for uncertainties. One input which has heretofore escaped consideration is the fission yield distribution between ground and isomeric states. In this work, we explore the effect of incorporating newly evaluated isomeric yield ratios (IYR) for 43 fission products into summation calculations and identify the disproportionate importance of certain isotopes, particularly at higher energies. Our analysis indicates that updated IYRs contribute to a significant increase in the $\overline{V}$ e spectrum around and above 7 MeV, with increases of more than 50% at higher energies. Through a detailed sensitivity study, we highlight a number of isotopes for which the IYR has a substantial effect on the $\overline{V}$ e spectrum. This work stresses the critical role of isomeric yields in calculations of reactor $\overline{V}$ e spectra and points to the necessity for their accurate experimental determination, especially for key fission products, in order to refine our understanding and address the observed anomalies between measured and calculated $\overline{V}$ e spectra.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

First Temperature Profile of a Stellar Flare Using Differential Chromatic Refraction

We present the first derivation of a stellar flare temperature profile from single-band photometry. Stellar flare DWF 030225.574−545707.45129 was detected in 2015 by the Dark Energy Camera as part of the Deeper, Wider, Faster program. The brightness (Δm g = −6.12) of this flare, combined with the high air mass (1.45 ≲ X ≲ 1.75) and blue filter (DES g, 398–548 nm) in which it was observed, provided ideal conditions to measure the zenithward apparent motion of the source due to differential chromatic refraction (DCR) and, from that, infer the effective temperature of the event. We model the flare’s spectral energy distribution as a blackbody to produce the constraints on flare temperature and geometric properties derived from single-band photometry. We additionally demonstrate how simplistic assumptions on the flaring spectrum, as well as on the evolution of flare geometry, can result in solutions that overestimate the effective temperature. Exploiting DCR enables studying chromatic phenomena with ground-based astrophysical surveys, and stellar flares on M dwarfs are a particularly enticing target for such studies due to their ubiquity across the sky and the heightened color contrast between their red quiescent photospheres and the blue flare emission. Our novel method will enable similar temperature constraints for a large sample of objects in upcoming photometric surveys like the Vera C. Rubin Legacy Survey of Space and Time.

Clarke, Riley W. [University of Delaware, Newark, ↗
DOE OSTI2026

Magnetism and magnetoelastic effect in the two-dimensional van der Waals multiferroic CuCrP 2 ⁢S 6

Here, we report a magnetic and neutron diffraction study on the ground state magnetism and field evolution of single-crystal van der Waals multiferroic CuCrP 2 ⁢S 6 . The ordered moments align along the 𝑏 axis in the "𝐴-type" antiferromagnetic configuration with a spin-flop transition along the same direction. Field application along 𝑎 introduces a smooth transition to a fully polarized ferromagnetic state via in-plane spin rotation. These findings resolve the ambiguity of the ground state magnetization direction in CuCrP 2 ⁢S 6 and uncover its field responses, providing a firm basis for future magnetoelectric study. A magnetoelastic coupling effect connecting the interlayer spacing and the magnetic order was further revealed, highlighting the out-of-plane strain as an effective control knob for tuning magnetism both in this system and in related van der Waals magnets.

Guo, Jiasen [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2024

Exploring Localized Geomagnetic Disturbances in Global MHD: Physics and Numerics

One of the prominent effects of space weather is the formation of rapid geomagnetic field variations on Earth's surface driven by the magnetosphere-ionosphere system. These geomagnetic disturbances (GMDs) cause geomagnetically induced currents to run through ground conducting systems. In particular, localized GMDs (LGMDs) can be high amplitude and can have an effect on scale sizes less than 100 km, making them hazardous to power grids and difficult to predict. In this study, we examine the ability of the Space Weather Modeling Framework (SWMF) to reproduce LGMDs in the 7 September 2017 event using both existing and new metrics to quantify the success of the model against observation. We show that the high-resolution SWMF can reproduce LGMDs driven by ionospheric sources, but struggles to reproduce LGMDs driven by substorm effects. We calculate the global maxima of the magnetic fluctuations to show instances when the SWMF captures LGMDs at the correct times but not the correct locations. To remedy these shortcomings we suggest model developments that will directly impact the ability of the SWMF to reproduce LGMDs, most importantly updating the ionospheric conductance calculation from empirical to physics-based.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Ground-motions site and event specificity: Insights from assessing a suite of simulated ground motions in the San Francisco Bay Area

This article presents the results of a research that is part of a larger collaborative effort between the Lawrence Berkeley National Laboratory and the Pacific Earthquake Engineering Research Center, funded by the US Department of Energy Office of Cybersecurity, Energy Security and Emergency Response. The main objective of this study is to assess a suite of near and far-field simulated ground motions obtained from 20 realizations of an M7 Hayward Fault earthquake in the San Francisco Bay Area, California USA, and inform the selection of rupture simulation parameters leading to strong motions. To this aim, comparisons are conducted with NGA-W2 and directivity ground-motion models and a selected population of records. An archetypal steel moment-resisting frame is utilized to assess infrastructure response distributions. The analyses carried out for each simulated event and subdomain with consistent properties in terms of shallow shear-wave velocity proved to be instrumental for better interpreting the differences between simulated motions and empirical models. The main reasons identified for variances between simulations and empirical relationships included (1) directivity effects fully captured by the simulations across the full breadth of rupture models; (2) site vicinity to ruptures that incorporate large-slip patches, particularly if these are in the forward-directivity direction; and (3) presence of geologic structures that can “trap” seismic waves and produce ground motions with large amplitude and long signal duration. The analyses carried out in this work provide a path for interpreting ground-motion site and event specificity obtained from a suite of physics-based simulations, differing only in the rupture model characterization, to inform the selection of simulation scenarios for site-specific engineering analyses under strong excitations. Evidence from this work points to the possibility that current hazard models may underestimate ground-motion intensities in areas where the combined effect of directivity and site conditions results in large ground-motion amplitudes.

58 GEOSCIENCES↗
DOE OSTI2024

Slow magnetic relaxation in a europium(II) complex

Single-ion anisotropy is vital for the observation of Single-Molecule Magnet (SMM) properties (i.e., a slow dynamics of the magnetization) in lanthanide-based systems. In the case of europium, the occurrence of this phenomenon has been inhibited by the spin and orbital quantum numbers that give way to J = 0 in the trivalent state and the half-filled population of the 4f orbitals in the divalent state. Herein, by optimizing the local crystal field of a quasi-linear bis(silylamido) Eu II complex, the [Eu II (N{SiMePh 2 } 2 ) 2 ] SMM is described, providing an example of a europium complex exhibiting slow relaxation of its magnetization. This behavior is dominated by a thermally activated (Orbach-like) mechanism, with an effective energy barrier of approximately 8 K, determined by bulk magnetometry and electron paramagnetic resonance. Ab initio calculations confirm second-order spin-orbit coupling effects lead to non-negligible axial magnetic anisotropy, splitting the ground state multiplet into four Kramers doublets, thereby allowing for the observation of an Orbach-like relaxation at low temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A molecular ground electronic state with an occupied 5g spinor—The superheavy (E125)F molecule

Fully relativistic calculations, primarily at the 4-component coupled-cluster singles and doubles with perturbative triples [CCSD(T)] level of theory with the Dirac–Coulomb (DC) Hamiltonian, have been carried out for the superheavy (E125)F molecule using large Gaussian basis sets. The electronic ground state is determined to have an [Og]8s 2 5g 1 6f 3 configuration on E125 with an Ω = 6 ground state and an 8p electron largely donated to F. A Mulliken population analysis indicates that the ground state is mainly ionic with a partial charge of +0.79 on E125 and a single sigma bond involving the F 2p and E125 8p spinors. The occupied g spinor is not involved in the bonding. With the largest basis set used in this work, the (0 K) dissociation energy was calculated at the DC-CCSD(T) level of theory to be 7.02 eV. Analogous calculations were also carried out for the E125 atom, both the neutral and its cation. The lowest energy electron configuration of E125 + , [Og]$8s$$^{2}_{1/2}$$5g$$^{1}_{7/2}$$6f$$^{3}_{5/2}$ with a J = 6 ground state, was found to be similar to that in (E125)F, while the neutral E125 atom has an [Og]$8s$$^{2}_{1/2}$$5g$$^{1}_{7/2}$$6f$$^{2}_{5/2}$$7d$$^{1}_{3/2}$$8p$$^{1}_{1/2}$ ground state electron configuration with a J = 17/2 ground state. The ionization energy (IE) of E125 is reported for the first time and is calculated to be 4.70 eV at the DC-CCSD(T) level of theory. Non-relativistic calculations were also carried out on the E125 atom and the (E125)F molecule. Here, the non-relativistic ground state of the E125 atom was calculated to have a 5g 5 ground state with an IE of just 3.4 eV. The net effect of relativity on (E125)F is to stabilize its bonding.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2026

Shuttling Majorana zero modes in disordered and noisy topological superconductors

The braiding of Majorana zero modes (MZMs) forms the fundamental building block for topological quantum computation. Braiding protocols which involve the physical exchange of MZMs are typically envisioned on a network of topological superconducting wires. An important component of these protocols is the transport of MZMs, which can be performed by using electric gates to locally tune sections of the wire between topologically trivial and nontrivial phases. In this work, we numerically simulate this transport by tuning a single section of a superconducting wire which contains either disorder (uncorrelated and correlated) or noise. We focus on the impact of these additional effects on the diabatic error, which describes unwanted transitions between the ground state and excited states. We show that the behavior of the average diabatic error is predominantly controlled by the statistics of the minimum bulk energy gap which is suppressed in the presence of disorder. The increase in diabatic error can be several orders of magnitude and is most deleterious when the disorder correlation length is a finite fraction of the transport distance and negligible when these lengths are far apart. In the presence of noise, the diabatic error is significantly enhanced due to optical transitions which depend on the minimum bulk energy gap as well as the frequency modes present in the noise. The results presented here serve to further characterize the diabatic error in disordered and noisy settings, which are important considerations in practical implementations of physical braiding schemes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Isomeric yield ratios of fission products: A missing piece in reactor antineutrino summation calculations

The calculation of the spectrum of antineutrinos ($\bar{v}_e$) from a reactor is a complicated problem requiring several nuclear data and physics inputs. Many of these have been investigated thoroughly to improve calculations and properly account for uncertainties. One input which has heretofore escaped consideration is the fission-yield distribution between ground and isomeric states. Here, in this work, we explore the effect of incorporating newly evaluated isomeric yield ratios (IYR) for 43 fission products into summation calculations and identify the disproportionate importance of certain isotopes, particularly at higher energies. Our analysis indicates that updated IYRs contribute to a significant increase in the $\bar{v}_e$ spectrum around and above 7 MeV, with increases of more than 50% at higher energies. Through a detailed sensitivity study, we highlight a number of isotopes for which the IYR has a substantial effect on the $\bar{v}_e$ spectrum. This work stresses the critical role of isomeric yields in calculations of reactor $\bar{v}_e$ spectra and points to the necessity for their accurate experimental determination, especially for key fission products, in order to refine our understanding and address the observed anomalies between measured and calculated $\bar{v}_e$ spectra.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Nuclear responses with neural-network quantum states

We introduce a variational Monte Carlo framework that combines neural-network quantum states with the Lorentz integral transform technique to compute the dynamical properties of self-bound quantum many-body systems in continuous Hilbert spaces. While broadly applicable to various quantum systems, including atoms and molecules, in this initial application we focus on the photoabsorption cross section of light nuclei, where benchmarks against numerically exact techniques are available. Our accurate theoretical predictions are complemented by robust uncertainty quantification, enabling meaningful comparisons with experiments. We demonstrate that a simple nuclear Hamiltonian, based on a leading-order pionless effective field theory expansion and known to accurately reproduce the ground-state energies of nuclei with $A\leq 20$ nucleons also provides a reliable description of the photoabsorption cross section.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Impact of the Earthquake Rupture on Ground-Motion Variability of the 24 August 2016 M w 6.2 Amatrice, Italy, Earthquake

Here, the devastating 24 August 2016 M w 6.2 earthquake that struck Amatrice, Italy, marked the beginning of a prolonged seismic sequence dominated by three subsequent M w ≥6.0 events in the central Apennines region. The earthquake destroyed Amatrice’s historic center, claiming the lives of 299 individuals and causing widespread damage in the neighboring villages. The severity of the ground shaking, with a recorded maximum acceleration of 850 cm/s 2 on the east–west component at the Amatrice station, was far greater than the predicted acceleration based on the Italian ground-motion model (GMM). As pointed out by several investigations, the observed ground-motion amplitude and its spatial variability during the earthquake can be linked to specific rupture characteristics, including slip distribution and rupture directivity effects revealed by the observed data (Tinti et al., 2016; Pischiutta et al., 2021). In this study, we conducted physics-based 3D numerical simulations of ground motion for the Amatrice earthquake for frequencies up to 3 Hz. We employed a series of kinematic rupture models and a well-constrained local 3D velocity model incorporating surface topography. The kinematic rupture realizations were generated using multiscale hybrid and fully stochastic models, following the technique proposed by Graves and Pitarka (2016). We focused on assessing the sensitivity of near-fault ground-motion amplitudes to earthquake rupture characteristics, in particular, the spatial slip pattern. To evaluate the quality of our simulations, we employed goodness-of-fit measurements performed in comparisons of simulated and recorded ground motions. The simulated ground motions compare well with the recorded data and predictions from GMMs for Italy, ITA18 (Lanzano et al., 2019). However, we found that the simulated interevent ground-motion variability (randomness in the source process) of peak ground velocity, σ (PGV) is higher than the constant σ (PGV) predicted by conventional GMMs. Our simulations using several rupture scenarios demonstrate that the near-fault ground-motion amplification pattern is directly related to the slip distribution pattern.

3D Ground Motions Simulations↗
DOE OSTI2025

Tunable superconductivity coexisting with the anomalous Hall effect in a transition metal dichalcogenide

Transition metal dichalcogenides display a high technological potential due to their wide range of electronic ground states. Here, we unveil that by tuning hydrostatic pressure P, a cascade of electronic phase transitions can be induced in the few-layer transition metal dichalcogenide 1 T ’-WS 2 . As P increases, we observe the suppression of superconductivity with the concomitant emergence of an anomalous Hall effect (AHE) at P ≈ 1.15 GPa. Above 1.6 GPa, we uncover a reentrant superconducting state emerging from a state still exhibiting AHE. This superconducting state competes with the AHE state and shows a marked increase in superconducting anisotropy with respect to the ambient pressure phase, suggesting a distinct pairing symmetry. We demonstrate that 1 T ’-WS 2 concomitantly transitions into a strong topological phase with different band orbital characters and Fermi surfaces contributing to the superconductivity. These findings position 1T’-WS 2 as a tunable superconductor, wherein superconductivity, AHE, and band features can be tuned reversibly.

Superconducting properties and materials↗
DOE OSTI2026

Seismic Recovery of Acoustic Source Height During the OSIRIS-REx Sample Return Capsule Re-Entry

Controlled hypersonic reentries with well‐constrained trajectories are exceedingly rare, yet they provide valuable reference cases for validating geophysical source characterization methods applicable to bolides and space debris. The 24 September 2023 re‐entry of the OSIRIS‐REx Sample Return Capsule, the first interplanetary capsule to return over the contiguous United States in nearly two decades, presented such an opportunity. Here, we present seismic observations of this event recorded at 16 stations across three sites at ground distances of 7–20 km from the trajectory. Using eigenray tracing through ground‐to‐space atmospheric specifications, we invert picked acoustic‐to‐seismic travel times for effective shock‐generated acoustic source altitudes along the known trajectory. The method recovers source heights of 57.9–59.5 km with travel‐time residuals <1 s across all stations. The seismic‐derived source heights, when compared at their along‐track positions, fall within the range of previously published infrasound‐derived heights for the corresponding trajectory segment, with intermethod differences comparable with the timing‐based uncertainty. These results suggest that air‐to‐ground coupling does not introduce a resolvable systematic timing bias in the picked near‐field seismic arrivals, supporting seismic observations as a complementary tool for altitude estimation of bolides, re‐entry vehicles, and other hypersonic atmospheric sources.

Silber, Elizabeth Allaryce [Sandia National Labora↗
DOE OSTI2024

Multipolar condensates and multipolar Josephson effects

When single-particle dynamics are suppressed in certain strongly correlated systems, dipoles arise as elementary carriers of quantum kinetics. These dipoles can further condense, providing physicists with a rich realm to study fracton phases of matter. Whereas recent theoretical discoveries have shown that an unconventional lattice model may host a dipole condensate as the ground state, we show that dipole condensates prevail in bosonic systems due to a self-proximity effect. Our findings allow experimentalists to manipulate the phase of a dipole condensate and deliver dipolar Josephson effects, where supercurrents of dipoles arise in the absence of particle flows. The self-proximity effects can also be utilized to produce a generic multipolar condensate. The kinetics of the n -th order multipoles unavoidably creates a condensate of the ( n + 1)-th order multipoles, forming a hierarchy of multipolar condensates that will offer physicists a whole new class of macroscopic quantum phenomena.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Ground and excited state properties of ThBe and AcBe

In this work, the ground and excited states of ThBe and AcBe were investigated by performing high-level multireference and single-reference coupled-cluster quantum chemical calculations with large correlation consistent basis sets. Full potential energy curves (PECs), chemical bonding patterns, energetics, spectroscopic parameters (T e , r e , ω e , and ω e x e ), and spin–orbit effects of 13 and 8 electronic states of ThBe and AcBe, respectively, are reported. The ground electronic states of ThBe and AcBe are single-reference 1 3 Σ − (1σ 2 2σ 2 1π 2 ) and 1 2 Π (1σ 2 2σ 2 1π 1 ), respectively, and originate from their corresponding ground state fragments. The chemical bonding of ThBe (1 3 Σ − ) and AcBe (1 2 Π) are π-dative in character and are formed by d-electron transfers from Th/Ac to the empty 2p x and 2p y of the Be atom. The electron populations of the f-orbitals of both ThBe (1 3 Σ − ) and AcBe (1 2 Π) are minor which exhibit their “transition-metal-like” nature. The estimated bond energies of the spin–orbit ground states of ThBe (1 3 Σ − 0+ ) and AcBe (1 2 Π 1/2 ) are 12.79 and 11.02 kcal mol −1 , respectively. Finally, the bond energy of ThBe was used to estimate its heat of formation ΔH 0 f (298 K) of 869.61 ± 6 kJ mol −1 .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Rapid wavefield forecasting for earthquake early warning via deep sequence to sequence learning

We propose a deep learning model, WaveCastNet, to forecast high-dimensional wavefields. WaveCastNet integrates a convolutional long expressive memory architecture into a sequence-to-sequence forecasting framework, enabling it to model long-term dependencies and multiscale patterns in both space and time. By sharing weights across spatial and temporal dimensions, WaveCastNet requires significantly fewer parameters than more resource-intensive models such as transformers, resulting in faster inference times. Crucially, WaveCastNet also generalizes better than transformers to rare and critical seismic scenarios, such as high-magnitude earthquakes. Here, we show the ability of the model to predict the intensity and timing of destructive ground motions in real time, using simulated data from the San Francisco Bay Area. Furthermore, we demonstrate its zero-shot capabilities by evaluating WaveCastNet on real earthquake data. Our approach does not require estimating earthquake magnitudes and epicenters, steps that are prone to error in conventional methods, nor does it rely on empirical ground-motion models, which often fail to capture strongly heterogeneous wave propagation effects.

Geophysics↗
DOE OSTI2025

Electronic properties of ThC − and ThC

The present study investigates the properties of low-lying states of ThC − and ThC using correlated wave function theories. To this end, we employed multireference calculations and various coupled-cluster approaches in combination with large correlation-consistent basis sets. These methods were applied to examine potential energy curves (PECs), electron configurations, energetics, spectroscopic constants, and spin–orbit coupling effects for 9 states of ThC − and 18 states of ThC. The ground states of ThC − and ThC were identified as single-reference 2 Σ + 1/2 (I) and $^3Σ^+_{0^-} (\textrm{I})$, respectively. Electron detachment from the 7s orbital of the Th center in ThC − [ 2 Σ + (I); 1σ 2 2σ1 3 σ2 1 π 4 ] yields ThC [ 3 Σ + (I); 1σ 2 2σ 1 3σ 1 1π 4 ]. The calculated adiabatic detachment energy (ADE) and vertical detachment energy (VDE) for this process are 1.591 and 1.604 eV, respectively. Furthermore, the dissociation energy (D 0 ) of ThC [$^3Σ^+_{0^-} (\textrm{I})$] is predicted to be 5.099 eV. The standard enthalpy of formation, $ΔH^{°}_{\textrm{f}}$ (298 K), of ThC is estimated to be 822.52 ± 6 kJ mol −1 .

74 ATOMIC AND MOLECULAR PHYSICS↗