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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

Phase Stability and Electrochemical Performance of La-Site-Doped Li6La3Zr0.5Nb0.5Ta0.5Hf0.5O12 High-Entropy Garnets

We investigate La-site substitution in the high-entropy garnet Li6La3Zr0.5Nb0.5Ta0.5Hf0.5O12 (LLZNTH) using Ba2+, Sr2+, and Sm3+ to elucidate how dopant governs phase stability, Li-site distribution, and electrochemical behavior. X-ray diffraction shows that Sr2+ is incorporated homogeneously into the garnet lattice, whereas the larger Ba2+ and smaller Sm3+ ions partially exceed the structural tolerance, generating secondary phases. Nevertheless, the Sm-doped composition (x = 0.05) exhibits the highest room-temperature ionic conductivity (2.7 × 10–4 S cm–1). Neutron powder diffraction reveals that Sm substitution drives a redistribution of Li+ from the tetrahedral 24 d sites into the higher-mobility 96 h positions, enhancing the connectivity of the three-dimensional Li-ion migration network. A Sm-doping series (x = 0.01–0.05) further shows that only sufficiently high Sm levels induce this redistribution, whereas lower concentrations retain Li arrangements similar to the undoped garnet. Critical current density measurements demonstrate that La-site dopants also influence interfacial stability against Li metal, underscoring a trade-off between bulk transport enhancement and mechanical robustness. Collectively, these findings reveal that in high-entropy garnets improved ionic conductivity can originate not only from phase-pure structures but also from targeted modification of the Li sublattice, even when accompanied by secondary phases, offering a compositional design principle for garnet electrolytes.

Li, Chang [Mechanical Engineering, School of Scien↗
NASA NTRSDate not supplied

Pragmatic Stress Prediction on Additively Manufactured Coupons

Prediction of residual stresses from process parameters for additively manufactured large metal parts is computationally expensive. NASA is currently developing meter-scale parts with direct energy deposition. Practically, the predictive computational methods need to efficiently scale-up to meter-scale parts. Coupled thermal-mechanical multi-physics simulations have been developed with the pragmatic method using ABAQUS, COMSOL Multiphysics, ALE3D software. The residual stresses are a result of the manufacturing process which creates thermal cycling of the build layers. The pragmatic method uses lumped thermal layers for stress predictions to reduce computational costs. The stress predictions as well as deformations of the different codes are compared with each other and with ANSYS Additive using identical material models, boundary and initial conditions. The codes were used to simulate three different geometries: a thin wall, hollow cylinder and twin-cantilever part. The coupon parts were then manufactured with Inconel-625. The residual stresses in these parts were measured using X-ray diffraction as well as neutron beam diffraction at NIST. The stress measurements for the two technologies are compared. The pragmatic stress prediction method enabled predictions of the multi-centimeter scale parts using desktop computer workstations in only a few hours for each coupon. The results of the simulated stress predictions compared favorably with the measured stresses even though thermally lumped layers were employed. Finally, a two-meter scale nozzle was simulated using ANSYS Additive. The simulations were used to examine the build orientation trade-space with respect to resulting geometric deformation. The predicted deformations were compared to measurements of an actual subscale part manufactured with direct energy deposition.

pragmatic method↗
NASA NTRS1965

Lunar and Planetary X-Ray Diffraction Program: Progress Report of Research and Instrument Development, July 1964 to March 1965

The Lunar and Planetary X-Ray Diffraction Program consists of three concurrent efforts aimed at rapid development of a first-generation flight-instrument system, evaluation of potential advances in diffractometer components for a possible second-generation instrument, and full investigation of the capabilities and limitations of rock analysis by X-ray diffraction. More complete descriptions of each of these studies are given below; the papers which follow are grouped according to these subjects in Sections II through V.

PETROLOGY↗
DOE OSTI1969

Application of Nuclear Technology to Art Identification Problems: First Annual Report

Throughout the centuries, as man has become increasingly affluent, his interest in antiquities and objects of art, and the price he has been willing to pay for them, has increased. Inevitably, one result has been to attract the unscrupulous to the production and sale of counterfeit paintings, sculptures, and other works of art. The skill of forgers varies but often is highly sophisticated. However, dealers, museum curators, and other experts have also become more skillful in the detection of forgeries. Scientific tools of increasing sensitivity and sophistication have gradually been applied to the examination of the materials of art and archaeology. Such tools frequently support and render more reliable the judgment of the experts. The quality of forgeries may improve further as their makers become acquainted with the new methods of detection and in turn learn to circumvent or confound the methods. Therefore, the development of still more advanced methods of examination has great utility in the art world. This is particularly true if the ultimate effect is to make circumvention of the methods of examination so costly that the economic incentives for producing forgeries may be substantially reduced, if not eliminated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Boron-Based Neutron Scintillator Screen Characterization with X-Rays and Neutrons

Recent work on boron-based neutron scintillator screens suggests these screens can offer superior performance when compared to commonly used screens. Borated neutron scintillator screens perform well in terms of light output (5-6 times greater than a standard Gadox screen) and detection effi-ciency (larger than standard LiF+ZnS screens). However, previously manu-factured boron-based screens have exhibited non-uniform surface coating and a poor mixture between phosphor and converter particles. The objective of this work was to evaluate newly fabricated scintillator screens to deter-mine if enhanced fabrication methods produced a more homogeneous distribution between neutron converter and scintillation phosphor particles. Uniformity of scintillator material deposition was also inspected. This new iteration of screens appeared more uniform than previous generations with the new coating method improving surface chemistry and scintillator material homogeneity. Additionally, a new methodology for screen characterization, involving the correlation of a neutron image taken with a borated scintillator screen to X-ray computed tomography of that same screen, was demonstrated to elucidate a relationship between scintillator screen thickness and relative light output of the screen under neutron exposure. This method suggested that the ideal thickness of scintillator material was ~150 µm to maximize light output of the screen.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Taking three-dimensional x-ray diffraction (3DXRD) from the synchrotron to the laboratory scale

Three-dimensional x-ray diffraction (3DXRD), a rotating x-ray diffraction technique, is a powerful tool for studying the micromechanical behavior of polycrystalline materials, capable of measuring the volume, position, orientation, and strain of thousands of grains simultaneously. However, its application has been historically limited to synchrotron facilities. Here, we present the first demonstration of laboratory-scale 3DXRD (Lab-3DXRD) using a liquid-metal-jet source. Lab-3DXRD achieves accuracy comparable to synchrotron-based 3DXRD, as validated against laboratory diffraction contrast tomography (LabDCT) and synchrotron-3DXRD. Over 96% of the grains detected with Lab-3DXRD are cross-validated, particularly for coarse grains (> ~60 μm), while the results suggest that finer grains should be accessible by taking advantage of high-efficiency detectors. We further demonstrate that its sensitivity to finer grains is enhanced by incorporating pre-characterization into the analysis. This study establishes Lab-3DXRD as a practical alternative to synchrotron techniques, making 3DXRD accessible to a wider range of academic and industrial researchers.

characterization and analytical techniques↗
DOE OSTI2026

Conditional diffusion machine-learning framework for mapping valence electron distribution from convergent beam electron diffraction

Quantitative convergent beam electron diffraction (CBED) enables determination of aspherical valence electron distributions through refinement of low-order structure factors, which are highly sensitive to chemical bonding and charge density variations. However, conventional quantitative CBED (QCBED) requires solving a highly nonlinear inverse problem with many coupled parameters, and computationally intensive dynamical diffraction calculations, making it time-consuming and difficult to apply to complex systems. More broadly, reconstructing charge density and orbital electron distribution from diffraction data has long been a central challenge in both x-ray and electron crystallography. Here, in this study, we introduce an artificial-intelligence (AI)-based framework that replaces traditional refinement with a data-driven inverse solver. Using a large synthetic CBED dataset generated by Bloch-wave simulations, we train a conditional diffusion model to directly infer crystal structural parameters and multipole density formalism parameters, and hence valence electron distributions, from CBED patterns alone. By learning from forward simulations across realistic parameter space, the model effectively solves the inverse problem. Compared with direct regression approaches, the diffusion-based framework provides posterior parameter distributions for rigorous uncertainty quantification while preserving quantitative fidelity and reducing analysis time by orders of magnitude. By eliminating the need for external single-crystal x-ray diffraction data and complex nonlinear refinement, this approach enables practical, high-throughput, and in situ quantitative CBED, enabling real-time mapping of valence electron distributions and their correlation with functional responses in quantum and energy materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Effect of magnetic fields on Urca rates in neutron star mergers

Isospin-equilibrating weak processes, called “Urca” processes, are of fundamental importance in astrophysical environments like (proto-)neutron stars, neutron star mergers, and supernovae. In these environments, matter can reach high temperatures of tens of MeVs and be subject to large magnetic fields. We thus investigate Urca rates at different temperatures and field strengths by performing the full temperature and magnetic-fielddependent rate integrals for different equations of state. We find that the magnetic fields play an important role at temperatures of a few MeV, especially close to or below the direct Urca threshold, which is softened by the magnetic field. At higher temperatures, the effect of the magnetic fields can be overshadowed by the thermal effects. Finally, we observe that the magnetic field influences the neutron decay rates more strongly than the electron-capture rates, leading to a shift in the flavor equilibrium.

electroweak interactions in nuclear physics↗
DOE OSTI2026

Diffraction-quality, ultraflexible protein single crystals engineered with DNA

DNA-functionalized colloidal nanoparticles assemble through flexible, nanoscale DNA hybridization interactions that limit atomic-level structural order. Here, we report a valence-centric strategy that enables DNA-bonded, protein single crystals with unconventional mechanical properties. An octameric enzyme, glutarate L-2-hydroxylase, was site- and number-selectively conjugated with eight self-complementary single-stranded DNA, yielding octavalent molecular bonds. The resulting conjugate assembled into the designed body-centered tetragonal crystals that diffracted to 1.42- to 2.61-angstrom resolution, with contacts mediated by B-form DNA helices spanning 17 to 25 angstroms. Increasing oligonucleotide length induces anisotropic lattice expansion while preserving atomic periodicity, even with partial DNA occupancy. Mechanistic studies suggest that the dynamic motion of unhybridized DNA facilitates crystallization, analogous to fluctuating electron clouds in atomic bonding. Compared with native protein crystals, DNA-hybridized crystals are 23-fold softer. These results challenge the assumption that flexibility is incompatible with structural order and establish a programmable framework for biomolecular crystallization and nanomaterials engineering with atomic precision.

Han, Zhenyu [Department of Chemistry, Northwestern↗
DOE OSTI2026

High Pressure X-ray Diffraction and Equation of State of Hydrazine

Synchrotron X-ray diffraction has been used to investigate the structure and equation of state (EOS) of hydrazine (N 2 H 4 ) up to 54.3 GPa at 298 K. The diffraction patterns could be fit to a monoclinic unit-cell structure and put strong constraints on previously reported phase transitions documented by vibrational spectroscopy over this pressure range. Pressure–volume ( P–V ) data were fit using a Vinet EOS, yielding parameters: V 0 = 45.2 Å 3 /molecule (fixed), K 0 = 11.8(7) GPa, and K 0 ′ = 6.5(2). Previously measured high-pressure vibrational frequency shifts were used to estimate the vibrational free energy and model P–V–T isotherms from 0 to 1200 K. The results of the P–V–T isotherms are compared to existing shock Hugoniot data on hydrazine and 298 K isotherms for assemblages of possible decomposition products. This comparison suggests dissociation at high density under shock loading. Good correspondence was found between the static lattice EOS as calculated by the model and the previously reported EOS as calculated by density functional theory. Finally, these results resolve existing uncertainties about the EOS and crystal symmetry of hydrazine at high pressure and provide valuable baseline information on this important energetic material.

diffraction↗
DOE OSTI2023

Constraints on Nuclear Symmetry Energy Parameters

A review is made of constraints on the nuclear symmetry energy parameters arising from nuclear binding energy measurements, theoretical chiral effective field predictions of neutron matter properties, the unitary gas conjecture, and measurements of neutron skin thicknesses and dipole polarizabilities. While most studies have been confined to the parameters 𝑆 𝑉 and L, the important roles played by, and constraints on 𝐾 sym , or, equivalently, the neutron matter incompressibility 𝐾 𝑁 , are discussed. Strong correlations among 𝑆 𝑉 ,𝐿, and 𝐾 𝑁 are found from both nuclear binding energies and neutron matter theory. However, these correlations somewhat differ in the two cases, and those from neutron matter theory have smaller uncertainties. To 68% confidence, it is found from neutron matter theory that 𝑆 𝑉 = 32.0 ± 1.1 MeV, 𝐿 = 51.9 ± 7.9 MeV and 𝐾 𝑁 = 152.2 ± 38.1 MeV. Theoretical predictions for neutron skin thickness and dipole polarizability measurements of the neutron-rich nuclei 48 Ca, 120 Sn, and 208 Pb are compared to recent experimental measurements, most notably the CREX and PREX neutron skin experiments from Jefferson Laboratory. By themselves, PREX I+II measurements of 208 Pb and CREX measurement of 48 Ca suggest 𝐿 = 121 ± 47 MeV and 𝐿 = −5 ± 40 MeV, respectively, to 68% confidence. However, we show that nuclear interactions optimally satisfying both measurements imply 𝐿 = 53 ± 13 MeV, nearly the range suggested by either nuclear mass measurements or neutron matter theory, and is also consistent with nuclear dipole polarizability measurements. This small parameter range implies 𝑅 1.4 = 11.6 ± 1.0 km and Λ 1.4 = 228$^{+148}_{−90}$, which are consistent with NICER X-ray and LIGO/Virgo gravitational wave observations of neutron stars.

neutron skins↗
DOE OSTI2026

Collision Tracking in OpenMC: Methods and Applications in Neutron Noise, Neutron Imaging, Time-of-Flight, and Multiplicity Counting

We present the development and application of a collision tracking feature within the OpenMC Monte Carlo particle transport code, designed for diverse applications such as neutron spectroscopy, scatter camera system, neutron noise, and multiplicity counting simulations. This feature enables the tracking of individual particle collisions, with potential applications in nuclear nonproliferation, reactor physics, and nuclear security. Additionally, the feature holds potential for the calibration of neutron detectors, specifically in converting light output into energy deposited within the detectors. The implementation consists of a set of filters—such as reaction type, energy, cell, and material—that constrain the set of collisions that are tracked, extensions to the Python API to enable simple input specification, and support for writing either OpenMC’s native HDF5-based format or the Monte Carlo particle list format. This feature was added to the official OpenMC release in version 0.15.3. In this work, the feature will be applied to showcase scenarios such as time-of-flight simulations, scatter-camera imaging for neutron source localization, neutron-noise analysis to extract integral kinetic parameters such as the prompt decay constant α, and multiplicity counting to estimate the mass of special nuclear materials. Ultimately, this feature aims to expand the application scope of open-source Monte Carlo particle transport codes such as OpenMC.

Monte Carlo code↗
DOE OSTI2026

Comparing Thermal Neutron Scintillators for Use With SiPM-Readout Detectors

Scintillator-based thermal neutron detectors for scientific scattering facilities offer an effective combination of large-area coverage and good spatial resolution. At Oak Ridge National Laboratory, silicon photomultiplier (SiPM)-readout Anger cameras using 6 Li glass scintillators have been developed, but the spatial resolution of these detectors is limited by the relatively low light yield of the glass. Recently, several brighter scintillator compositions with sufficient 6 Li concentration have emerged as promising candidates for higher-resolution imaging. Here, in this work, we evaluate five scintillator materials: GS20, LiF/ZnS:Ag, LiF/ZnO:Zn, LiI:Eu, and Cs 2 LiYCl 6 :Ce, each mounted on a SiPM Anger camera. For each scintillator, the neutron detection efficiency, spatial resolution, and count rate capabilities were measured and compared. Each of the new compositions achieved a spatial resolution better than 0.5 mm, compared to 0.66 mm for GS20, with LiI:Eu reaching the best value of 0.32 mm. Although these compositions improve the spatial resolution of the Anger camera, their longer pulse decay times limit their use in high count rate applications, and the camera’s hardware must be optimized for the different properties of the new scintillators.

Neutron detectors↗
DOE OSTI2026

A novel compact end-loaded piston cylinder cell for high pressure neutron scattering up to 5 GPa

Here, a miniature sized end-loaded piston cylinder cell with radial side windows for neutron scattering experiments is described. The principle of the bicone-shaped cylinders used was first presented by McWhan in 1974. The present cell is of compact portable design yet significantly enlarges the scattering angles. Its small size allows neutron scattering experiments at low temperatures. The bicone-shaped cylinders are made from various ceramics or a highly neutron-transmissive Ni-free Cr–Mo–V steel. Successful neutron scattering experiments up to 5 GPa have been demonstrated on the CORELLI single-crystal diffractometer and the VISION vibrational spectrometer of the Spallation Neutron Source at the Oak Ridge National Laboratory.

Neutrons↗
DOE OSTI2025

Imprints of High-Density Nuclear Symmetry Energy on Crustal Fraction of Neutron Star Moment of Inertia

The density dependence of nuclear symmetry energy E sym (ρ) remains the most uncertain aspect of the equation of state (EOS) of supradense neutron-rich nucleonic matter. Utilizing an isospin-dependent parameterization of the nuclear EOS, we investigate the implications of the observational crustal fraction of the neutron star (NS) moment of inertia ΔI/I for the E sym (ρ). We find that symmetry energy parameters significantly influence the ΔI/I, while the EOS of symmetric nuclear matter has a negligible effect. In particular, an increase in the slope L and skewness J sym of symmetry energy results in a larger ΔI/I, whereas an increase in the curvature K sym leads to a reduction in ΔI/I. Moreover, the ΔI/I is shown to have the potential for setting a lower limit of symmetry energy at densities exceeding 3 ρ 0 , particularly when L is constrained to values less than 60 MeV, thereby enhancing our understanding of supradense NS matter.

equation of state↗
DOE OSTI2024

Uncovering obscured phonon dynamics from powder inelastic neutron scattering using machine learning

The study of phonon dynamics is pivotal for understanding material properties, yet it faces challenges due to the irreversible information loss inherent in powder inelastic neutron scattering spectra and the limitations of traditional analysis methods. In this study, we present a machine learning framework designed to reveal obscured phonon dynamics from powder spectra. Using a variational autoencoder, we obtain a disentangled latent representation of spectra and successfully extract force constants for reconstructing phonon dispersions. Notably, our model demonstrates effective applicability to experimental data even when trained exclusively on physics-based simulations. The fine-tuning with experimental spectra further mitigates issues arising from domain shift. Analysis of latent space underscores the model’s versatility and generalizability, affirming its suitability for complex system applications. Furthermore, our framework’s two-stage design is promising for developing a universal pre-trained feature extractor. This approach has the potential to revolutionize neutron measurements of phonon dynamics, offering researchers a potent tool to decipher intricate spectra and gain valuable insights into the intrinsic physics of materials.

domain adaptation↗
DOE OSTI2026

Effects of high-dose neutron irradiation at light-water reactor relevant temperature on the mechanical properties of SiC/SiC composites

For this study, the neutron dose-dependent evolutions and the underlying mechanisms of properties of SiC fiber-reinforced SiC matrix (SiC/SiC) composites at a temperature relevant to light-water reactors (∼600 K) were investigated and analyzed. Chemical vapor infiltrated (CVI) SiC/SiC composites reinforced with Hi-Nicalon Type S or Tyranno SA3 fiber were neutron-irradiated to doses up to 30 dpa. The irradiated composites retained their flexural strengths. The thermal diffusivity and dimensional changes were mostly retained from 2.0 to 30.2 dpa. Discrepancies in irradiation responses among CVI SiC/SiC composites from different sources were found. Additional microstructural analysis using Raman spectroscopy and numerical analysis on irradiation effect on residual stress were used to explain how the microstructural variables, especially of carbon interphases, affect the mechanical properties in the 30–40 dpa dose range.

Continuous fiber-reinforced ceramic matrix composi↗