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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Manipulation of Localized Excitons in CrPS4 by Temperature and Magnetic Field

Layered van der Waals magnetic semiconductors provide a versatile platform for exploring excitonic phenomena intertwined with spin and lattice degrees of freedom, enabling excitons to act as sensitive probes of magnetic order. CrPS4 is a layered antiferromagnetic semiconductor that hosts rich excitonic features whose microscopic origin and connection to magnetic ordering remain incompletely understood. Here, we investigate the electronic and excitonic properties of bulk CrPS4 using a combination of many-body perturbation theory, dynamical mean-field theory, and photoluminescence-based experiments. Our calculations establish CrPS4 as a direct-gap semiconductor with a bandgap of 2.48 eV in the antiferromagnetic phase. Several subbandgap excitonic transitions are predicted by theory, comprising multiple spin-allowed excitons and an additional spin-flip excitation, predominantly localized on the Cr3+ ions. Temperature- and magnetic-field-dependent optical measurements reveal thermally driven exciton redistribution among localized states and identify characteristic energy shifts that provide clear optical signatures of magnetic phase transitions in CrPS4. These results provide insights into the excitonic transitions of antiferromagnets and suggest potential routes for all-optical sensing and light-driven control of their magnetic order.

2D materials↗
NASA NTRS1978

Orbiting Astronomical Observatory Battery and Power System Design

The battery design of OAO-C (OAO-3) is given and consists of three-20 ampere hour 22 series connected cells in the battery. There are three batteries per spacecraft. The packaging configuration is described. The charging-discharging operations and the voltage potential of the battery system are discussed. Graphs are presented for the voltage limits (battery voltage versus temperature) and end of dark voltages (battery voltage versus ampere-hours discharged) of the battery system used on OAO-3. Data tables are also presented which give a summary of the battery performance and a comparison of OAO-3 with OAO A-2.

F E Ford↗
DOE OSTI2026

Ferroelectric Fractals: Switching Mechanism of Wurtzite AlN

The advent of wurtzite ferroelectrics is enabling new ferroelectric devices for computer memory that have the potential to bypass the von Neumann bottleneck due to their robust polarization and silicon compatibility. However, the atomistic switching mechanism of wurtzites is still undetermined due to the limitations of density functional theory simulation size and experimental temporal and spatial resolution. Thus, physics-informed materials engineering to reduce coercive field and breakdown in these devices has been limited. In this work, the atomistic mechanism of domain wall migration and domain growth in aluminum nitride-based wurtzites is uncovered using molecular dynamics and Monte Carlo simulations. We reveal the anomalous switching mechanism of fast 1D single columns of atoms propagating from a slow-moving 2D fractallike domain wall. We find that the critical nucleus is a single aluminum ion that breaks its bond with one nitrogen and bonds to another nitrogen; this creates a cascade that flips atoms directly only in the same column, due to the extreme locality (sharpness) of the domain walls in wurtzites. We further show how the fractallike shape of the domain wall in the 2D plane breaks assumptions in the Kolmogorov, Avrami, and Ishibashi (KAI) model and leads to the anomalously fast switching in wurtzite structured ferroelectrics.

36 MATERIALS SCIENCE↗
NASA NTRS2026

Micromechanical Design of Carbon Nanotube Ribbon Reinforced Polymer Composite Materials

Lightweight materials are an important component of the design of aerospace structures. Carbon nanotube materials have been considered for this purpose due to the strength and stiffness of individual nanotubes, and the commercial availability of bulk formats such as fibers. These fibers can have a ribbon cross section which results in a different design space for their composites relative to traditional reinforcements which have a round cross section. This work applies brick-and-mortar micromechanical models and classical lamination theory with an inverse approach to investigate the design space of these composites. Using this approach, the influences of fiber geometry and axial and transverse mechanical properties are mapped. Finally, a sensitivity study is performed and the relative impacts of ±10% variations in the constituent material and geometric properties are ranked. Lamina axial moduli were found to range from a maximum of 3x to 1x minimum relative to a target quasi-isotropic laminate modulus depending on the anisotropy and shear modulus of the lamina. The fiber targets depended strongly on the fiber volume fraction in the lamina and the fiber axial modulus target was found to range from 4.8x to 3.2x the quasi-isotropic laminate target. The sensitivity analysis found that the largest driver of performance was the volume fraction, followed by the fiber axial modulus. While bio-based brick-and-mortar composites, such as nacre, can benefit from reinforcement aspect ratios above 10, for carbon nanotube ribbon (or carbon fiber)/polymer composites the sensitivity study indicated that the optimal cross-sectional aspect ratio was relatively smaller, potentially less than three.

Micromechanics↗
DOE OSTI2026

Identifying microstructures susceptible to pulverization in commercially irradiated high burnup UO2 under LOCA conditions

High burnup fuel fragmentation (HBFF) has been a concern in the nuclear industry for many years. When UO2 reaches and exceeds pellet average burnups around 55 GWd/tU, microstructural changes in the fuel pellet begin to occur that render the pellet susceptible to fine fragmentation under loss-of-coolant accident (LOCA) conditions. During a LOCA event, the cladding balloons and bursts, potentially releasing part of these fine fuel fragments into the reactor pressure vessel. This process is known as fuel fragmentation, relocation, and dispersal (FFRD). Presently, the US nuclear industry is developing a safety basis for FFRD with the goal of increasing burnups and pressurized water reactor cycle lengths. Increased cycle lengths would push the burnup limits of the fuel rods past the known threshold for HBFF susceptibility. In this work, the microstructural impact on HBFF was investigated by comparing the microstructures of as-irradiated rod segments to their post-LOCA tested counterparts. This investigation found that varied operational histories result in different microstructural evolutions across the pellet radius, which impacts the fragmentation behavior and radial location of the fragmentation. It is noted that regions with a high bubble density and a high density of grain boundaries fragment under LOCA-relevant conditions. In addition to the fragmentation that has been previously reported at the periphery of the fuel, fragmentation was also noted in the dark zone toward the fuel center. Analysis of the power histories of the fuel samples suggests that the dark zone forms in the central regions of the pellet between temperatures of approximately 740 and 960 °C.

McKinney, Casey [ORNL] (ORCID:0000000335383614)↗
DOE OSTI2025

Entanglement Structure of Non-Gaussian States and How to Measure It

Rapidly growing capabilities of quantum simulators to probe quantum many-body phenomena require new methods to characterize increasingly complex states. Here, we present a protocol that constrains quantum states using experimentally measured correlation functions. This method enables measurement of a quantum state’s entanglement structure, opening a new route to study entanglement-related phenomena. Our approach extends Gaussian state parameterizations by systematically incorporating higher-order correlations. We show the protocol’s usefulness in conjunction with current and forthcoming experimental capabilities, focusing on weakly interacting fermions as a proof of concept. Here, the lowest nontrivial expansion quantitatively predicts early time thermalization dynamics, including signaling the onset of quantum chaos indicated by the entanglement Hamiltonian.

Fermi gases↗
NASA NTRS2026

Diffusion Quantum Monte Carlo Calculation of the Austenite and Martensite Phases of NiTi

NiTi is a promising material for smart and active technologies due to its exhibition of the shape memory effect, superelasticity, and biocompatibility. The shape memory effect is tied to the reversible transition between the austenite and martensite phases. A major research direction is to alloy NiTi with Zr, Hf, Pd, Pt, etc., in order to tune the martensitic transition temperature (MTT). Modeling the MTT from first principles is challenging because the lattice dynamics is complicated by anharmonicity and various low-energy structures. Using density functional theory, the energy difference between the austenite and martensite phases of NiTi varies by up to 100 meV/atom depending on the choice of density functional, which is of the same order of the energy difference itself. Consequently, free energy calculations with different functionals can result in estimates of the MTT that vary by several hundred K. Using diffusion quantum Monte Carlo, we calculated the energy difference between the B2 and B19' structures of NiTi to be 70.9 +- 2.5 meV/atom.

Kevin K Ly↗
DOE OSTI2026

Stoichiometry dependent properties of cerium hydride: An active learning developed interatomic potential study

Cerium hydride has a variety of interesting properties, including a known lattice contraction and densification with increasing hydrogen content. However, precise stoichiometric control is not experimentally straightforward and ab initio approaches are not computationally feasible for many properties such as melting and low temperature diffusion. Therefore, we develop a machine-learned interatomic potential for cerium hydride that is valid for H to Ce ratios from 2.0 to 3.0. A query-by-committee active learning approach is used to develop the training set. Leveraging classical molecular dynamics simulations, we assess a range of properties and provide fundamental mechanisms for the trends with stoichiometry. Finally, a majority of the properties follow the trend of lattice contraction, being governed by the stronger lattice binding induced by adding octahedral atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2026

The DESI Single Fiber Lens Search. I. Four Thousand Spectroscopically Selected Galaxy–Galaxy Gravitational Lens Candidates

We present 4110 strong gravitational lens candidates, 3887 of which are new discoveries, selected from a sample of 5,837,154 luminous red galaxies (LRGs) observed with the Dark Energy Spectroscopic Instrument (DESI). Candidates are identified via the presence of background ionized oxygen [O II ] nebular emission lines in the foreground LRG spectra, which may originate from the lensing of higher-redshift star-forming galaxies. Using the measured foreground redshift, background redshift, and integrated flux of the background [O II ] doublet, we integrate over impact parameters to compute the probability that each candidate is a lens. We expect 53% of candidates to be true lenses with Einstein radii ranging from 0$^{''}_.$1–4", which can be confirmed with high-resolution imaging. Confirmed strong lenses from this sample will form a valuable cosmological data set, as strong gravitational lensing is the only method to directly measure dark matter halo substructure at cosmological distances. We independently recover the host of the multiply imaged gravitationally lensed type Ia supernova iPTF16geu. Monitoring these lenses for future multiply lensed transients will enable (a) H 0 measurements via time-delay cosmography and (b) substructure measurements via flux ratios.

Karp, Juliana S. M. [Univ. of Washington, Seattle,↗
DOE OSTI2025

Engineering 2D Square Lattice Hubbard Models in 90° Twisted GeX/SnX (X =S, Se) Moiré Superlattices

Because of the large-period superlattices emerging in moiré two-dimensional (2D) materials, electronic states in such systems exhibit low energy flat bands that can be used to simulate strongly correlated physics in a highly tunable setup. While many investigations have thus far focused on moiré flat bands and emergent correlated electron physics in triangular, honeycomb, and quasi-one-dimensional lattices, tunable moiré realizations of square lattices subject to strong correlations remain elusive. Here, in this work, we propose a feasible scheme to construct moiré square lattice systems by twisting two or more layers of 2D materials in a rectangular lattice by 90°. We demonstrate the concept with twisted GeX/SnX (X =S, Se) moiré superlattices and calculate their electronic structures from first principles. We show that the lowest conduction flat band in these systems can be described by a square lattice Hubbard model with parameters which can be controlled by varying the choice of host materials, number of layers, and external electric fields. In particular, twisted double bilayer GeSe realizes a square lattice Hubbard model with strong frustration due to the next-nearest-neighbor hopping that could host unconventional superconductivity, in close analogy to the Hubbard model for copper-oxygen planes of cuprate high-temperature superconductors. The presented scheme uses 90° twisted 2D materials with rectangular unit cells as a promising platform for realizing the physical phenomena of square lattice Hubbard models, establishing a new route for studying its rich phase diagram of magnetism, charge order, and unconventional superconductivity in a highly tunable setting.

2-dimensional systems↗
DOE OSTI2026

Thermally Stable Co@C3N4 Single-Atom Catalysts for CO Oxidation: Atomic-Level Insights into Structure and Activity

Single Co atoms supported on C3N4 (Co@C3N4) have demonstrated high activity and selectivity in photocatalysis. However, the investigation of structure–function relationships and reaction mechanisms under photocatalytic conditions is very challenging due to the complex conditions of light absorption, charge transfer, and catalysis. In this study, we employed thermal CO oxidation as a prototypical probe reaction to benchmark the intrinsic catalytic performance and track the active-site evolution of Co@C3N4. Single Co atoms were identified and shown to be the catalytically active sites for CO oxidation based on control experiments and isotope-labeling experiments. The Co sites remained atomically dispersed before, during, and after the reaction with temperatures up to 400 °C, as established by in situ X-ray absorption fine structure (XAFS) combined with density functional theory (DFT), FDMNES simulations, and dynamic-time-warping (DTW)-assisted X-ray absorption near edge structure (XANES) matching. Together with theoretical calculations, the integrated analysis reveals a stable coordination environment under reaction conditions, which correlates with sustained activity, establishing Co@C3N4 single-atom catalysts as thermally stable CO oxidation catalysts. Beyond these findings, the current study provides a workflow for unambiguously assigning active sites in Co@C3N4 for thermal CO oxidation. This workflow will aid the understanding of their behavior in photocatalysis in the future, where light-driven dynamics obscure direct structure–function links. Notably, this study provides fundamental insights for the rational design of robust single-atom catalysts and a foundation for the broader application of Co@C3N4 catalysts in oxidation reactions.

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

Rethinking 𝛼−RuCl 3 : Parameters, models, and phase diagram

RuCl 3 was likely the first ever deliberately synthesized ruthenium compound, following the discovery of the 44 Ru element in 1844. For a long time it was known as an oxidation catalyst, with its physical properties being discrepant and confusing, until a decade ago when its allotropic form 𝛼−RuCl 3 rose to exceptional prominence. This “rediscovery” of 𝛼−RuCl 3 has not only reshaped the hunt for a material manifestation of the Kitaev spin liquid, but it has opened the floodgates of theoretical and experimental research in the many unusual phases and excitations that the anisotropic-exchange magnets as a class of compounds have to offer. Given its importance for the field of Kitaev materials, it is astonishing that the low-energy spin model that describes this compound and its possible proximity to the much-desired spin-liquid state is still a subject of significant debate ten years later. In the present study, we argue that the existing key phenomenological observations put strong natural constraints on the effective microscopic spin model of 𝛼−RuCl 3 , and specifically on its spin-orbit-induced anisotropic-exchange parameters that are responsible for the nontrivial physical properties of this material. These constraints allow one to focus on the relevant region of the multidimensional phase diagram of the 𝛼−RuCl 3 model, suggest an intuitive description of it via a different parametrization of the exchange matrix, offer a unifying view on the earlier assessments of its parameters, and bring closer together several approaches to the derivation of anisotropic-exchange models. We explore extended phase diagrams relevant to the 𝛼−RuCl 3 parameter space using quasiclassical, Luttinger-Tisza, exact diagonalization, and density-matrix renormalization-group methods, demonstrating a remarkably close quantitative accord between them on the general structure and hierarchy of the phases, with the zigzag, ferromagnetic, and incommensurate phases that are proximate to each other. As a result, one of the highlights is the detailed agreement on the nature of the incommensurate phases that realize two distinct counterrotating helical states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRSDate not supplied

Discrete Rotational Energy for Polyatomic Molecules in Direct Simulation Monte Carlo

The environments experienced by vehicles upon entry into planetary atmospheres generally result in severe aerothermodynamic loading. These flows are characterized by the formation of strong shock waves, behind which high temperatures and non-equilibrium environments are generated, and the accurate prediction of internal energy relaxation and chemical kinetics becomes important. This manuscript focuses on the internal relaxation of the rotational energy of polyatomic molecules. Previous work has described the implementation of a discrete rotational energy model for diatomic molecules (linear rotators). Later, Gimelshein et. al extended this model to include polyatomic molecular internal energies. However, they did not include details on how to generate the particles at equilibrium conditions and centrifugal distortion was not included in their model. The purpose of the present study is to extend the afore-mentioned models to the treatment of discrete rotational energy in polyatomic molecules with the addition of centrifugal distortion. An overview of the background theory needed for the implementation of the model will be given followed by the model itself and verification of the model. For example, sampled versus Boltzmann distributions are compared in Figure 1 for CH3 (oblate rotator – two quantum numbers) and examples of thermal relaxation behavior for linear and non-linear rotators are presented in Figure 2. In addition, comparisons of thermophysical properties will be presented, as well as examples of adiabatic relaxation and application to hypersonic flow.

Rarefied Gas Dynamics↗
NASA NTRS2026

In-Flight Calibration of ESA Hera’s Hyperscout-H Imager

ESA’s Hera space mission is on its way to the mission target, the binary asteroid (65803) Didymos. HyperScout-H, one of the instruments onboard Hera, is a hyperspectral imager operating in the visible and near-infrared regions between 0.65 and 0.95 μm. HyperScout-H will enable a detailed assessment of the composition of both objects, Didymos and its satellite Dimorphos, the characterization of space weathering effects, and the possible presence of exogenous material on their surfaces. To monitor instrument functionality, calibration exposures are acquired regularly. This article describes the in-flight calibrations carried out for HyperScout-H during the commissioning and cruise phases. Bias and dark exposures, as well as stellar field observations, were acquired several times after launch. We update the calibration data and monitor instrument performance in the space environment. In addition, images of Earth and Moon were acquired from distances of 1.5 × 10 6 to 2.0 × 10 6 km, and Mars and its satellite were imaged during the flyby. In five images, the surface of Mars fills the entire field of view, enabling cross-validation of HyperScout-H results with those reported by other Mars missions. We characterize the detector under in-flight operational conditions. The calibration data indicate that the bias pattern is stable, the dark current remains negligible for short exposures, and the detector response is highly linear. We quantify the field-of-view alignment and geometric distortion, and evaluate the point spread function based on the stellar field observations. Stellar observations and Mars swing-by data provide updated radiometric calibration constants, suggesting that in-flight conditions have slightly modified the detector’s spectral response. In-flight calibrations are essential to ensure data quality and reliability.

Image Processing↗
DOE OSTI2026

Enhanced matter power spectrum from axion kination after Big Bang nucleosynthesis

Despite stringent constraints from Big Bang Nucleosynthesis (BBN) and cosmic microwave background (CMB) observations, it is still possible for well-motivated particle physics models to substantially alter the cosmic expansion history between BBN and recombination. In this work we consider two different axion models that can realize a period of first matter domination, then kination, in this epoch. We perform fits to both primordial element abundances as well as CMB data and determine that up to a decade of late axion domination is allowed by these probes of the early universe. We establish the implications of late axion domination for the matter power spectrum on the scales 1/Mpc ≲ k ≲ 10 3 /Mpc. Our 'log' model predicts a relatively modest bump-like feature together with a small suppression relative to the standard ΛCDM predictions on either side of the enhancement. Our 'two-field' model predicts a larger, plateau-like feature that realizes enhancements to the matter power spectrum of up to two orders of magnitude. These features have interesting implications for structure formation at the forefront of current detection capabilities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Exciton Transport in Perovskite Materials

Halide perovskites have emerged as promising materials for a wide variety of optoelectronic applications, including solar cells, light‐emitting devices, photodetectors, and quantum information applications. In addition to their desirable optical and electronic properties, halide perovskites provide tremendous synthetic flexibility through variation of not only their chemical composition but also their structure and morphology. At the heart of their use in optoelectronic technologies is the interaction of light with electronic excitations in the form of excitons. This review discusses the properties and behavior of excitons in halide perovskite materials, with a particular emphasis on low‐dimensional perovskites and the effects of nanoscale morphology on excitonic behavior. The basic theory of excitonic energy migration in semiconductor nanomaterials is introduced, and novel observations in halide perovskite nanomaterials that have evolved our current understanding are explored. Lastly, many important questions that remain unanswered are presented and exciting emerging directions in low‐dimensional perovskite exciton physics are discussed.

2D materials↗
NASA NTRS1966

Non-Metallic Materials

Nonmetallic materials development - cryogenic insulation, adhesives research, and membrane diffusion theory

Materials Science↗
DOE OSTI2025

Carbon in GaN as a nonradiative recombination center

Trap-assisted nonradiative recombination has been shown to limit the efficiency of optoelectronic devices. While substitutional carbon (⁠C N ) has been suggested to be a nonradiative recombination center in GaN devices, a complete recombination cycle including the two charge-state transition levels has not been previously described. In this work, we investigate the trap-assisted recombination process due to C N in GaN, including multiphonon emission, radiative recombination, trap-assisted Auger–Meitner (TAAM) recombination as well as thermal emission of holes. Our study shows the key role of TAAM processes at the high carrier densities relevant for devices. We also reveal the carrier-density regimes where thermal emission and radiative recombination are expected to play an observable role. Our results highlight that carbon concentrations exceeding ~10 17 cm −3 can have a noticeable impact on device efficiency, not just in GaN active layers but also in InGaN and AlGaN. Furthermore, our comprehensive formalism not only offers detailed results for carbon but also provides a general framework for assessing the multiple processes that participate in trap-assisted recombination in semiconductors.

36 MATERIALS SCIENCE↗