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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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DOE OSTI2026

Computational simulation of asymmetric phase transformation in cracked Li₇La₃Zr₂O₁₂: Variant selection and chemo-mechanical implications

Coupling between microcracks and phase transformation in ion-conducting ceramics can jointly affect mechanical responses and ion transport. In this work we investigate the cubic-to-tetragonal phase transformation in Li₇La₃Zr₂O₁₂ in the presence of a microcrack under hydrostatic loading and quantify its implications for crack-tip stress concentration and Li-ion transport using phase-field and molecular dynamics simulations. The phase transformation exhibits a strong asymmetry between hydrostatic tension and compression. Under tension, the crack edge nucleates one tetragonal variant that amplifies the crack-tip stress intensity and promotes crack opening. Under compression, the crack tip nucleates a different tetragonal variant that enhances the stress-induced crack-closure tendency. Effective Li diffusivity analysis shows faster transport degradation under compression due to accelerated transformation kinetics, exposing a trade-off between mechanical stability and ionic conductivity. These results highlight the intertwined nature of cracking, phase transformation, and ionic transport in ion-conducting oxides and provide mechanistic insights into chemo-mechanical degradation of solid electrolytes.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Tuning Anisotropic Optical Properties of Inorganic and Hybrid Organic–Inorganic MXenes via Topochemical Surface Modification

Surface groups are central to the properties of MXenes, yet their role in optical anisotropy remains largely unexplored. Here, we use a topochemical route to synthesize single crystals of stacked Ti 3 C 2 Cl 2 and hybrid organic–inorganic MXenes (h-MXenes) with lateral sizes of 38–75 μm, rotational registry, and tunable interlayer spacing. Solid-state NMR spectroscopy shows that topochemical substitution generates mixed amido, imido, and hydride surface motifs, which modify the electronic structure of the Ti 3 C 2 inorganic core. Imaging spectroscopic ellipsometry with micron-scale spatial resolution enables reconstruction of the complex dielectric tensor of individual multilayer crystals. Ti 3 C 2 Cl 2 exhibits a type-II hyperbolicity above 930 nm, whereas h-MXenes do not display hyperbolicity within the measured 300–1700 nm window, instead showing reduced in-plane conductivity, suppressed out-of-plane light absorption, and a chain-length-dependent blue shift of a near-infrared absorption feature. These results demonstrate topochemical surface modification as a direct handle for engineering MXenes as surface-programmable optical media.

Hybrid materials↗

DOE OSTI2026

Scintillator Library

This website provides measured scintillation properties of many inorganic and organic materials and citations to published papers in which the original measurements were reported. It is intended for two main uses: a web-accessible reference to useful scintillation detector materials and properties; an aid in developing fundamental theories or empirical relations between basic material properties and scintillation performance. To this end, both strong and weak scintillators have been included as well as those where sensitive measurements have not detected any scintillation emissions.

Shook, L. [University of California, Berkeley, CA ↗

NASA NTRS2026

Controlled Parametric Forcing During Directional Solidification of a Bulk Organic Alloy Under Microgravity

The response of dendritic microstructures to step-like pulling velocity conditions is investigated using microgravity directional solidification experiments conducted on DECLIC-DSI combined with phase-field simulations. Under a constant pulling velocity of 1.5 µm/s, the evolution toward steady-state growth is characterized in terms of primary spacing, dendrite drift, and tip dynamics. For the first time, side-view observations enabled direct measurement of tip radius and sidebranching frequency. When step-like oscillations of the pulling velocity are imposed, the dendritic array exhibits a strongly period-dependent response: short periods lead to rapid tip adaptation, whereas longer periods induce a phase lag between tip position and morphology, resulting in progressive tip flattening and, above a critical period, interface destabilization and dendrite splitting. Quantitative phase-field simulations, including a realistic thermal field and stochastic noise, reproduce the experimental observations and provide insight into the governing mechanisms, highlighting the role of characteristic relaxation times, sequence-dependent effects, and the irreversible reorganization of the microstructure following splitting.

Microgravity↗

NASA NTRS2003

Analysis of Surface and Bulk Behavior in Ni-Pd Alloys

The most salient features of the surface structure and bulk behavior of Ni-Pd alloys have been studied using the BFS method for alloys. Large-scale atomistic simulations were performed to investigate surface segregation profiles as a function of temperature, crystal face, and composition. Pd enrichment of the first layer was observed in (111) and (100) surfaces, and enrichment of the top two layers occurred for (110) surfaces. In all cases, the segregation profile shows alternate planes enriched and depleted in Pd. In addition, the phase structure of bulk Ni-Pd alloys as a function of temperature and composition was studied. A weak ordering tendency was observed at low temperatures, which helps explain the compositional oscillations in the segregation profiles. Finally, based on atom-by-atom static energy calculations, a comprehensive explanation for the observed surface and bulk features will be presented in terms of competing chemical and strain energy effects.

Ordering↗

NASA NTRS1974

Skylab Experiment M552: Exothermic Brazing

The M552 Skylab experiment reveals that brazing in space is feasible. It successfully demonstrated the ability to retain molten metal within a braze tube joint system. Surface energy was the dominant operative force system controlling liquid metal for this experiment. The zero gravity environment for brazing resulted in several differences; increased solubility, increased liquid spreading, more uniform menisci (liquid/vapor interface) and a reduction of braze alloy shrinkage defects. The residual radioactive intensity and location of the redistributed isotope was interpreted to provide a sequential history of braze alloy movement during the melt-flow-solidification stages of the process. Convection theory applied to M552 was validated but some results were not explainable by it, i.e., increased nickel transport and the radial mixing of the silver isotope on samples SLN-2 and SLN-4. All characteristics of thermal analysis appeared to react as expected but heat conduction rates increased because of increased extent, rate and uniformity of braze alloy spreading.

J R Williams↗

DOE OSTI2026

Impact of Crystalline Phases on Low-Activity Waste Glass Durability: Insights from PCT and VHT

During vitrification of nuclear wastes, slow cooling along the container centerline promotes crystalline phase formation, which can alter residual glass composition and reduce chemical durability. This study investigates the effects of crystalline phases on the chemical durability of low-activity waste (LAW) borosilicate glasses using the product consistency test (PCT) and vapor hydration test (VHT) on container centerline cooled (CCC) samples. A preliminary model (R2 = 0.88) was developed to predict CCC PCT responses based on glass composition, PCT data from quenched glasses, and measured crystal fractions. Using the latest LAW glass dataset, the feasibility of predictive modeling is evaluated, limitations in current data and methods are identified, and challenges for improving model accuracy are discussed to guide future data collection and model development.

borosilicate glass↗

DOE OSTI2026

Research and Development Related to the Commercialization of Perovskite Radiation Detectors (CRADA Final Report)

This work will focus on the development of perovskite radiation detectors fabricated with nanocrystal, thick polycrystalline films, or single crystal materials. This will harness NREL’s instrumentation and expertise in a variety of research areas including but not limited to metal halide perovskites, device characterization, device packaging, accelerated lifetime testing, and ink chemistry development.

14 SOLAR ENERGY↗

DOE OSTI2025

Enhancement of Superconductivity in WP via Oxide-Assisted Chemical Vapor Transport

Tungsten monophosphide (WP) has been reported to superconduct below 0.8 K, and theoretical work has predicted an unconventional Cooper pairing mechanism. Here we present data for WP single crystals grown by means of chemical vapor transport (CVT) of WO3, P, and I2. In comparison to synthesis using WP powder as a starting material, this technique results in samples with substantially decreased low-temperature scattering and favors a more three-dimensional morphology. We also find that the resistive superconducting transitions in these samples begin above 1 K. Variation in Tc is often found in strongly correlated superconductors, and its presence in WP could be the result of influence from a competing order and/or a non-s-wave gap.

Chemistry↗

DOE OSTI2026

Numerical Investigation of Fluid Flow and Space Charge in Liquid Argon Time Projection Chamber (LArTPC) Detectors

Overview This project focused on developing a high-fidelity numerical framework to simulate the multiphysics environment within Liquid Argon Time Projection Chamber (LArTPC) detectors. The primary objective was to characterize the complex interplay between ion transport, background fluid dynamics, and electric field distortions—a critical factor for the calibration and sensitivity of next-generation High Energy Physics experiments, such as DUNE. Technical Achievements The research successfully yielded a hybrid numerical space-charge solver utilizing a Cell-Centered Finite Volume Method (FVM) for ion transport coupled with a Finite Element Method (FEM) for electric potential. Key accomplishments include: • Verification & Validation: The 3-D solver was rigorously verified against 1-D analytical solutions, demonstrating high numerical accuracy in predicting space-charge-induced field deviations. • Field Distortion Analysis: 3D simulations revealed that space charge effects introduce significant non-uniformities in the electric field. Critically, the research identified that background LAr flow velocities, when comparable to ion drift velocities, markedly exacerbate these distortions. • Technology Transfer: The resulting source code and comprehensive user manuals were successfully transferred to collaborators at Fermilab, providing a portable computational tool for the broader scientific community. Challenges and Future Directions While the space-charge solver achieved all performance metrics, the integrated fluid dynamics modeling encountered convergence challenges stemming from the extreme 200-fold disparity in length scales between the detector's 37 mm inlet pipes and the 8-meter global domain. To address this, the project has identified a clear technical pivot toward Hierarchical Geometric Adaptive Mesh Refinement (HG-AMR). By implementing an h-type refinement strategy with hanging nodes, future iterations of this solver will be capable of resolving localized high-gradient inlet flows without the prohibitive computational costs of regular grids. This advancement, combined with data-driven uncertainty quantification based on MicroBooNE-style calibration, will enable the precise modeling of detector responses in large-scale cryogenic environments where direct measurement remains difficult. Impact The computational tools developed under this award provide a foundation for enhancing the energy resolution and spatial reconstruction of noble liquid detectors. By bridging the gap between theoretical fluid dynamics and experimental field calibration, this work supports the DOE’s mission to advance the frontiers of neutrino physics and dark matter detection.

42 ENGINEERING↗

DOE OSTI2018

Tracing Phase Transformation and Lattice Evolution in a TRIP Sheet Steel under High-Temperature Annealing by Real-Time In Situ Neutron Diffraction

Real-time in situ neutron diffraction was used to characterize the crystal structure evolution in a transformation-induced plasticity (TRIP) sheet steel during annealing up to 1000 °C and then cooling to 60 °C. Based on the results of full-pattern Rietveld refinement, critical temperature regions were determined in which the transformations of retained austenite to ferrite and ferrite to high-temperature austenite during heating and the transformation of austenite to ferrite during cooling occurred, respectively. The phase-specific lattice variation with temperature was further analyzed to comprehensively understand the role of carbon diffusion in accordance with phase transformation, which also shed light on the determination of internal stress in retained austenite. These results prove the technique of real-time in situ neutron diffraction as a powerful tool for heat treatment design of novel metallic materials.

Yu, Dunji [ORNL] (ORCID:0000000189467851)↗

NASA NTRS2025

Metallurgical and Thermal Properties of 57Ni-40Ti-3Hf (wt%)

Selected properties of 57Ni-40Ti-3Hf (wt%) were measured to further develop this material for use in aerospace rolling-element bearings. The average grain size and microindentation hardness of the material at room temperature were 90 μm and 549 HV, respectively. From room temperature to 500 °C, electrical resistivity increased from 8.9×10–7 to 11.3×10–7 Ω⋅m, thermal expansion coefficients varied from 1.1×10–5 to 1.2×10–5 mm/mm⋅°C, specific heat increased from 0.44 to 0.53 W⋅sec/g⋅K, thermal diffusivity rose from approximately 0.003 to 0.005 cm2/sec and thermal conductivity increased from approximately 0.09 to 0.19 W/cm⋅K. The behavior of the material can be explained by well-known metallurgical theory. These results are expected to provide a basis for design and modeling of future aerospace components.

rule of mixtures↗

NASA NTRS1985

Passive Remote Sensing of Stratospheric and Mesospheric Winds

A passive infrared sensor is described for remote sounding of the wind field in the stratosphere and mesosphere from near Earth orbital spacecraft. The instrument uses gas correlation spectroscopy together with electro-optic phase modulation techniques to measure winds in the 20- to 120-km altitude range globally, both in the day and at night, and with a vertical resolution of better than the atmospheric scale height. Measurement of temperature and the amounts of key atmospheric species may also be made simultaneously and in coincident fields of view with the wind observations. The sensor is currently being developed at the Jet Propulsion Laboratory as a candidate for the upcoming NASA Earth Observation System.

Daniel J Mccleese↗

DOE OSTI2026

Purcell enhancement of directional edge photocurrent in a van der Waals self-cavity

Cavities provide a means to manipulate the optical and electronic responses of quantum materials by selectively enhancing light-matter interaction at specific frequencies and momenta. While cavities typically involve external structures, exfoliated flakes of van der Waals (vdW) materials can form intrinsic self-cavities due to their small finite dimensions, confining electromagnetic fields into plasmonic cavity modes, characterized by standing-wave current distributions. While cavity-enhanced phenomena are well-studied at optical frequencies, the impact of self-cavities on nonlinear electronic responses—such as directional photocurrent—remains largely unexplored, particularly in the terahertz regime, critical for emerging ultrafast optoelectronic technologies. Here, we report a self-cavity-induced Purcell enhancement of directional photocurrents in the vdW semimetal WTe 2 . Using ultrafast optoelectronic circuitry, we measured coherent near-field THz emission resulting from nonlinear photocurrents excited at the sample edges. We observed enhanced emission at finite frequencies, tunable via excitation fluence and sample geometry, which we attribute to plasmonic interference effects controlled by the cavity boundaries. We developed an analytical theory that captures the cavity resonance conditions and spectral response across multiple devices. Our findings establish WTe 2 as a bias-free, geometry-tunable THz emitter and demonstrate the potential of self-cavity engineering for controlling nonlinear, nonequilibrium dynamics in quantum materials.

condensed-matter physics↗

NASA NTRS1982

Contaminant characterization of five satellite materials

An extensive laboratory test program was performed to characterize outgassing of five satellite materials. The materials were Chemglaze Z-306 over 9922 primer, M-773 adhesive, multilayer insulation, polyurethane foam, and silverized Teflon. The souces were prepared to the specifications of a typical satellite program. Dynamic thermogravimetric mass loss characteristics of these five materials were obtained in vacuum with a beam microbalance. The temperature of the material was linearly raised from 25 C to over 650 C while monitoring the mass loss, rate of mass loss, temperature, and the composition of the outgassed material by residual gas analysis. Isothermal source emission/capture coefficients/reemission parameters were obtained with an array of quartz crystal microbalances (QCM). A detailed test matrix in which the temperatures of the QCMs (-160 C, - 100 C, -40 C, and +10 C) and the source material (125 C, and 90 C, and 50 C) were varied was performed. The array of QCMs was also used to measure the spatial distribution of the source emission. The effects of vacuum ultraviolet radiation on the deposition and reemission parameters was determined.

J A Muscari↗

DOE OSTI2024

The cluster decomposition of the configurational energy of multicomponent alloys

Abstract The cluster expansion method (CEM) is a widely used lattice-based technique in the study of multicomponent alloys. Despite its prevalent use, a clear understanding of expansion terms is lacking. We present a modern mathematical formalism of the CEM and introduce thecluster decomposition—a unique and basis-independent decomposition for functions of the atomic configuration in a crystal. We identify the cluster decomposition as an invariant ANOVA decomposition; and demonstrate how functional analysis of variance and sensitivity analysis can be used to interpret interactions among species. Furthermore, we show how the mathematical structure of the cluster decomposition enables numerical evaluation that scales with the number of clusters and is independent of the number of species. Overall, our work enables rigorous interpretations of interactions among species, provides opportunities to explore parameter estimation beyond linear regression, introduces a numerical efficient implementation, and enables analysis of cluster expansions based on established mathematical and statistical principles.

Chemistry↗

DOE OSTI2025

Polaron catastrophe within quantum acoustics

The quantum acoustic framework has recently emerged as a nonperturbative, coherent approach to electron–lattice interactions, uncovering rich physics often obscured by perturbative methods with incoherent scattering events. Here, we model the strongly coupled dynamics of electrons and acoustic lattice vibrations within this framework, representing lattice vibrations as coherent states and electrons as quantum wave packets, in a manner distinctively different from tight-binding or discrete hopping-based approaches. We derive and numerically implement electron backaction on the lattice, providing both visual and quantitative insights into electron wave packet evolution and the formation of acoustic polarons. We investigate polaron binding energies across varying material parameters and compute key observables—including mean square displacement, kinetic energy, potential energy, and vibrational energy—over time. Our findings reveal the conditions that favor polaron formation, which is enhanced by low temperatures, high deformation potential constants, slow sound velocities, and high effective masses. Additionally, we explore the impact of external electric and magnetic fields, showing that while polaron formation remains robust under moderate fields, it is weakly suppressed at higher field strengths. These results deepen our understanding of polaron dynamics and pave the way for future studies into nontrivial transport behavior in quantum materials.

Science & Technology - Other Topics↗

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↗