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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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663 records · Page 21
All sourcesNASA NTRSDOE OSTI
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 OSTI2024

Hydrogen Production and Li-Ion Battery Performance with MoS2-SiNWs-SWNTs@ZnONPs Nanocomposites

This study explores the hydrogen generation potential via water-splitting reactions under UV-vis radiation by using a synergistic assembly of ZnO nanoparticles integrated with MoS2, single-walled carbon nanotubes (SWNTs), and crystalline silicon nanowires (SiNWs) to create the MoS2-SiNWs-SWNTs@ZnONPs nanocomposites. A comparative analysis of MoS2 synthesized through chemical and physical exfoliation methods revealed that the chemically exfoliated MoS2 exhibited superior performance, thereby being selected for all subsequent measurements. The nanostructured materials demonstrated exceptional surface characteristics, with specific surface areas exceeding 300 m2 g−1. Notably, the hydrogen production rate achieved by a composite comprising 5% MoS2, 1.7% SiNWs, and 13.3% SWNTs at an 80% ZnONPs base was approximately 3909 µmol h−1g−1 under 500 nm wavelength radiation, marking a significant improvement of over 40-fold relative to pristine ZnONPs. This enhancement underscores the remarkable photocatalytic efficiency of the composites, maintaining high hydrogen production rates above 1500 µmol h−1g−1 even under radiation wavelengths exceeding 600 nm. Furthermore, the potential of these composites for energy storage and conversion applications, specifically within rechargeable lithium-ion batteries, was investigated. Composites, similar to those utilized for hydrogen production but excluding ZnONPs to address its limited theoretical capacity and electrical conductivity, were developed. The focus was on utilizing MoS2, SiNWs, and SWNTs as anode materials for Li-ion batteries. This strategic combination significantly improved the electronic conductivity and mechanical stability of the composite. Specifically, the composite with 56% MoS2, 24% SiNWs, and 20% SWNTs offered remarkable cyclic performance with high specific capacity values, achieving a complete stability of 1000 mA h g−1 after 100 cycles at 1 A g−1. These results illuminate the dual utility of the composites, not only as innovative catalysts for hydrogen production but also as advanced materials for energy storage technologies, showcasing their potential in contributing to sustainable energy solutions.

Chemistry↗
DOE OSTI2026

Reconstruction of cosmic-ray muon events with CUORE

We report the in-situ 3D reconstruction of through-going muons in the CUORE experiment, a cryogenic calorimeter array searching for neutrinoless double beta (0vββ) decay, leveraging the segmentation of the detector. Due to the slow time response of the detector, time-of-flight estimation is not feasible. Therefore, the track reconstruction is performed using a multi-objective optimization algorithm that relies on geometrical information from the detector as a whole. We measure the integral flux of cosmic-ray muons underground at the Laboratori Nazionali del Gran Sasso, and find our value to be in good agreement with other experiments that have performed a similar measurement. To our knowledge, this work represents the first demonstration of 3D particle tracking and reconstruction of through-going muons with per-event angular determination in a millikelvin cryogenic detector array. The analysis performed for this work will be critical for validating the muon-related background in CUPID, a next-generation 0vββ experiment, and for follow-up studies on detector response and on delayed products induced by cosmic-ray muons.

Adams, D. Q. [University of South Carolina]↗
DOE OSTI2025

Robust and tunable oxide nanoscrolls for solar-driven H 2 generation and storage

Hydrogen gas is a promising alternative to fossil fuels due to its high energy output and environmentally safe byproducts. Various morphologies of photocatalytic materials have been explored for high-efficiency H 2 production, for instance, quasi-1D nanoscroll structures that provide a larger surface-to-volume ratio. Recently, we predicted layer-by-layer formation of stable oxide nanoscrolls directly from dichalcogenide precursors, eliminating the need for costly formation of two-dimensional oxides for a roll-up synthesis of nanoscrolls. Here, in this study, we evaluate the suitability of those oxide nanoscroll materials—MoO 3 , WO 3 , PdO 2 , HfO 2 , and GeO 2 —for solar-driven photocatalytic H 2 production and storage. Using excited state theory coupled with Bethe–Salpeter equation simulations, we discern their electronic and optical properties as a function of interlayer scroll spacing and find them to be highly conducive for solar-driven photocatalysis. Additionally, using ab initio molecular dynamics simulations, we show that they are also suitable for H 2 storage as the nanoscrolls exhibit an effective trapping of hydrogen, even in the presence of defects and vacancies in the oxides. This work thus demonstrates the discovery of robust and tunable oxide nanoscrolls as materials for advancing solar-driven hydrogen technologies.

Chemical compounds↗
DOE OSTI2023

Atomic Dynamics of Multi‐Interfacial Migration and Transformations

Redox-induced interconversions of metal oxidation states typically result in multiple phase boundaries that separate chemically and structurally distinct oxides and suboxides. Directly probing such multi-interfacial reactions is challenging because of the difficulty in simultaneously resolving the multiple reaction fronts at the atomic scale. Using the example of CuO reduction in H 2 gas, a reaction pathway of CuO → monoclinic m-Cu 4 O 3 → Cu 2 O is demonstrated and identifies interfacial reaction fronts at the atomic scale, where the Cu 2 O/m-Cu 4 O 3 interface shows a diffuse-type interfacial transformation; while the lateral flow of interfacial ledges appears to control the m-Cu 4 O 3 /CuO transformation. Together with atomistic modeling, it is shown that such a multi-interface transformation results from the surface-reaction-induced formation of oxygen vacancies that diffuse into deeper atomic layers, thereby resulting in the formation of the lower oxides of Cu 2 O and m-Cu 4 O 3 , and activate the interfacial transformations. In conclusion, these results demonstrate the lively dynamics at the reaction fronts of the multiple interfaces and have substantial implications for controlling the microstructure and interphase boundaries by coupling the interplay between the surface reaction dynamics and the resulting mass transport and phase evolution in the subsurface and bulk.

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

Theoretical perspective on phase stability and polarization switching in ferroelectric hafnia

Fluorite-based ferroelectric materials are revolutionizing the application space of polar semiconductors. These materials leverage robust polarization of extremely thin films, compatibility with the silicon chip processing, and decades of manufacturing experience to enable a new generation of ferroelectric memory devices. As a new paradigm for ferroelectrics, understanding of phase transitions and the switching mechanism in fluorites is essential both for advancing applications and for fundamental science. In this article, we outline the recent progress that has been made to understand the relative phase stability, phase transition and order parameter coupling, ferroelectric switching through unique nucleation and growth processes, and how defects affect these phases and processes. The main challenges, opportunities, and next steps for leveraging these materials for next-generation devices are reviewed.

Condensed Matter Physics↗
DOE OSTI2024

A Novel Approach to Investigate Thermal Protection Systems Materials

The Koo Research Group (KRG) at The University of Texas at Austin (UT) and KAI has specialized in “Ablation Research” for more than fifteen years. Recently, the group has developed several incredibly unique capabilities that can advance “Thermal Protection Systems (TPS) Materials Research & Development” using an integrated experimental and numerical approach. The paper aims to introduce the methodology KRG has developed to solve this challenging problem. It will discuss how the KRG develops “Process-Properties-Performance” relationships of novel TPS materials in a systematical approach using (a) processing and fabrication, (b) thermal characterization of properties, (c) aerothermal testing, (d) microstructures characterization and analysis, and (e) numerical modeling. Progress and challenges of this research will also be discussed.

Engineering↗
DOE OSTI2026

Explainable machine learning reveals that local structural motifs encode the thermodynamic state across the CuZr metallic glass-forming range

Metallic glasses derive their properties from the statistics of local atomic motifs rather than from long-range order, yet a quantitative, chemistry-specific link between motif populations and the underlying glassy state has remained elusive. In this work we combine large-scale molecular dynamics, Voronoi tessellation, deep neural networks, and SHapley Additive exPlanations (SHAP) to identify which local structural motifs define the glassy state of Cu—Zr metallic glasses. A dataset of 17,180 atomistic configurations spanning ten compositions (Cu 20 Zr 80 –Cu 80 Zr 20 ) and four quench rates (10 9 –10 12 K/s) is used to train a feed-forward neural network that regresses temperature across the 50–2000 K liquid–supercooled–glass range, achieving a mean absolute error of 19.89 K and R 2 = 0.9974, confirming that the local structural state is faithfully encoded in motif-level structure. SHAP analysis then reveals that a tightly coupled near-icosahedral family of motifs (coordination numbers (CN) 11–13, including the full icosahedron 001200 and its single-atom-perturbation sibling 10930) collectively encodes the thermodynamic state of the system across the full glass-forming range. The CN = 11–13 ordered members carry negative SHAP values at high populations, tracking the most deeply-quenched configurations, while 10930 shows the reversed signature consistent with its role as a soft-spot host whose population shrinks as the icosahedral network deepens. The analysis demonstrates that explainable machine learning can isolate the minimal motif vocabulary defining the glassy state and recovers the near-icosahedral building blocks previously identified by data-driven analyses of Cu—Zr. The approach provides a general, chemistry-specific route for characterizing the structural state of disordered materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The brighter-fatter effect in the JWST MIRI Si:As IBC detectors: I. Observations, impact on science, and modeling

Context.The Mid-Infrared Instrument (MIRI) on board theJames WebbSpace Telescope (JWST) uses three Si:As impurity band conduction (IBC) detector arrays. The output voltage level of each MIRI detector pixel is digitally recorded by sampling up the ramp. For uniform or low-contrast illumination, the pixel ramps become nonlinear in a predictable way, but in areas of high contrast, the nonlinearity curve becomes much more complex. The origin of the effect is poorly understood and currently not calibrated out of the data. Aims.We provide observational evidence of the brighter-fatter effect (BFE) in MIRI conventional and high-contrast coronagraphic imaging, low-resolution spectroscopy, and medium-resolution spectroscopy data, and we investigate the physical mechanism that gives rise to the effect on the MIRI detector pixel raw voltage integration ramps. Methods.We used public data from the JWST/MIRI commissioning and Cycle 1 phase. We also developed a numerical electrostatic model of the MIRI detectors using a modified version of the publicPoisson_CCDcode. Results.We find that the physical mechanism behind the BFE manifesting in MIRI data is fundamentally different to that of charge-coupled devices and photodiode arrays such as the Hawaii-XRG near-infrared detectors used by the NIRISS, NIRCam, and NIRSpec instruments on board JWST. Observationally, the BFE makes the JWST MIRI data yield 10–25% larger point sources and spectral line profiles as a function of the relative level of de-biasing of neighboring detector pixels. This broadening impacts the MIRI absolute flux calibration, time-series observations of faint companions, and point spread function modeling and subtraction. We also find that the intra-pixel 2D profile of the shrinking Si:As IBC detector depletion region directly impacts the accuracy of the pixel ramp nonlinearity calibration model.

Astronomy & Astrophysics↗
DOE OSTI2024

Systematic determination of a material’s magnetic ground state from first principles

Abstract We present a self-consistent method based on first-principles calculations to determine the magnetic ground state of materials, regardless of their dimensionality. Our methodology is founded on satisfying the stability conditions derived from the linear spin wave theory (LSWT) by optimizing the magnetic structure iteratively. We demonstrate the effectiveness of our method by successfully predicting the experimental magnetic structures of NiO, FePS 3 , FeP, MnF 2 , FeCl 2 , and CuO. In each case, we compared our results with available experimental data and existing theoretical calculations reported in the literature. Finally, we discuss the validity of the method and the possible extensions.

Chemistry↗
DOE OSTI2025

Amphiphilic nanopores that condense undersaturated water vapor and exude water droplets

Condensation of water vapor in confined geometries, known as capillary condensation, is a fundamental phenomenon with far-reaching implications. While hydrophilic pores enable liquid formation from undersaturated vapor without energy input, the condensate typically remains confined, limiting practical utility. Here, we explore the use of amphiphilic nanoporous polymer-infiltrated nanoparticle films that condense and release liquid water under isothermal and undersaturated conditions. By tuning the polymer fraction and nanoparticle size, we optimize condensation and droplet formation. As vapor pressure increases, voids fill with condensate, which subsequently exudes onto the surface as microscopic droplets. This behavior, enabled by a balance of polymer hydrophobicity and capillarity, reveals how amphiphilic nanostructures can drive accessible water collection. Our findings provide design insights for materials supporting energy-efficient water harvesting and heat management without external input.

Science & Technology - Other Topics↗
DOE OSTI2026

Probing the atomic dynamics of ultrafast melting with femtosecond electron diffraction

Melting is an every-day phase transition that is determined by thermodynamic parameters like temperature and pressure. In contrast, ultra-fast melting is governed by the microscopic response to a rapid energy input and, thus, can reveal the strength and dynamics of atomic bonds as well as the energy flow rate to the lattice. Accurately describing these processes remains challenging and requires detailed insights into transient states encountered. Here, we present data from femtosecond electron diffraction measurements that capture the structural evolution of copper during the ultrafast solid-to-liquid phase transformations. At absorbed energy densities 2-4 times the melting threshold, melting begins at the surface slightly below the nominal melting point followed by rapid homogeneous melting throughout the volume. Molecular dynamics simulations reproduce these observations and reveal a weak electron-lattice energy transfer rate for the given experimental conditions. Both simulations and experiments show no indications of rapid lattice collapse when its temperature surpasses proposed limits of superheating, providing evidence that the inherent dynamics limits the speed of disordering in ultrafast melting of metals.

FOS: Physical sciences↗
DOE OSTI2025

Decoupling Failure Pathways in Li-O 2 Cells Operated Under Lean Electrolyte Conditions

The operation of lithium-oxygen (Li-O 2 ) batteries under lean electrolyte conditions offers higher energy density but leads to rapid degradation and short cycle life. Although cathode passivation and electrolyte decomposition occur in all regimes, we show that under lean electrolyte conditions, failure is primarily driven by progressive electrolyte consumption at the lithium/solid electrolyte interphase (SEI), rather than by irreversible cathode passivation. Poor wetting of the lithium surface results in heterogeneous SEI growth and high local current densities, which accelerate electrolyte loss and cell failure. Strategies aimed at improving interfacial stability, including optimized wetting and SEI forming additives, significantly extend cycle life without compromising energy density. Our results establish anode-electrolyte interactions as the dominant degradation mechanism under lean electrolyte conditions, and emphasize the need to engineer a stable Li/SEI interface for long-lasting Li-O 2 batteries.

Córdoba, Daniel [Argonne National Laboratory (ANL)↗
DOE OSTI2024

Chemical recycling of mixed textile waste

Globally, less than 0.5% of postconsumer textile waste is recycled, with the majority incinerated or ending up in landfills. Most postconsumer textiles are mixed fibers, complicating mechanical recycling due to material blends and contaminants. Here, we demonstrate the chemical conversion of postconsumer mixed textile waste using microwave-assisted glycolysis over a ZnO catalyst followed by solvent dissolution. This approach electrifies the process heat while allowing rapid depolymerization of polyester and spandex to their monomers in 15 minutes. A simple solvent dissolution enables the separation of cotton and nylon. We assess the quality of all components through extensive material characterization, discuss their potential for sustainable recycling, and provide a techno-economic analysis of the economic feasibility of the process.

Science & Technology - Other Topics↗
DOE OSTI2026

Mapping the Microhardness of Al Matrix in U-7Mo/Al Dispersion Fuels at Medium and High Burn-up by in situ Nanoindentation

The mechanical degradation of the Al matrix in U-7Mo dispersion fuels was detected after irradiation in previous studies, but more details of the degradation mechanism are not clear yet to clarify the root cause. In this study, microhardness mapping in fresh and irradiated U-7Mo dispersion fuels coated with ZrN, with burn-up of 3.35 × 10 21 and 6.28 × 10 21 f/cm 3 , are measured to reveal the hardening of the Al matrix as a function of distance to fuel particles. Micro cubes were pulled by plasma focused ion beam scanning electron microscopy and tested by in situ nanoindenter with Berkovitch tip. Size effects are measured in medium and high burn-up samples. The higher burn-up specimen exhibits a more pronounced size effect when indent load is lower than 20 mN. Size effect correction models are also calculated by plots fitting, which predicts the true microhardness without size effect. Results shows that the hardness of the Al matrix near the ZrN coating has the highest value, then decreases moving away from the coating and become stable when the distance reaches ∼10 µm. The hardness starts increasing again getting closer to the next fuel particle, which makes the hardness distribution between two fuel particles to be “U” shape.

36 - MATERIALS SCIENCE↗
DOE OSTI2026

Smart building HVAC control challenge: experience and solutions from the ADRENALIN project

A smart building HVAC control competition crowdsourced and compared algorithms on fair and equal ground using the standardized BOPTEST framework. The competition attracted 138 participants, but only 9% submitted valid solutions for the final stage, highlighting the complexity of advanced HVAC control design. The winning solutions showed significant potential to reduce energy use and cost by shifting demand, without compromising occupant comfort. Across scenarios, thermal energy cost reductions of 36–76% relative to a baseline, were achieved. In peak heat periods, the cost reduction leveraged limited energy use reduction (0–15%), but more significant energy price reduction (34–62%). This shows smart controls' ability to avoid as much as possible consumption during the morning peak hours, when spot prices are tendentially the highest. Hosting the competition has highlighted challenges in creating competitions that both are fair and promotes solutions that are transferable to real life implementation.

BOPTEST↗
DOE OSTI2026

Multi-sensor Observations of a High-velocity Fireball over the South Atlantic on 2026 April 1

A high-velocity fireball was detected over the South Atlantic (41.9°S, 54.7°W) on 2026 April 1 at 02:13:14 UTC by U.S. Government (USG) sensors, with peak brightness at 90.5 km altitude. The event was well-observed from geostationary orbit by two civilian lightning imagers with near-orthogonal geometry, the Geostationary Operational Environmental Satellite-East Geostationary Lightning Mapper (GLM) and the Exploitation of Meteorological Satellites Meteosat Third Generation Imager 1 Lightning Imager, and it produced low-frequency acoustic signatures. The GLM measured a total radiated energy of 2.4 × 10 10 J, corresponding to a calculated impact energy of 0.086 kt TNT equivalent. Stereoscopic triangulation of the imager tracks yields an independent pre-atmospheric velocity of ~57 km s −1 , some 18% below the USG-reported value. Because orbital provenance is acutely sensitive to the entry velocity, whose reported uncertainty could be substantial, this discrepancy is notable. We document the multi-sensor record and identify the analysis required to assess provenance, which a subsequent study will present.

Silber, Elizabeth Allaryce [Sandia National Lab. (↗