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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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1,694 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Thermo-Mechanical Phase-Field Modeling of Fracture in High-Burnup UO2 Fuels Under Transient Conditions

This study presents a novel multiphysics phase-field fracture model to analyze high-burnup uranium dioxide (UO2) fuel behavior under transient reactor conditions. Fracture is treated as a stochastic phase transition, which inherently accounts for the random microstructural effects that lead to variations in the value of fracture strength. Moreover, the model takes into consideration the effects of temperature and burnup on thermal conductivity. Therefore, the model is able to predict crack initiation, propagation, and complex morphologies in response to thermal gradients and stress distributions. Several simulations were conducted to investigate the effects of operational and transient conditions on fracture behavior and the resulting cracking patterns. High-burnup fuels exhibit reduced thermal conductivity, elevating temperature gradients and resulting in extensive radial and circumferential cracks. Transient heating rates and temperatures significantly affect fracture patterns, with higher heating rates generating steeper gradients and more irregular crack trajectories. This approach provides critical insights into fuel integrity during accident scenarios and supports the safety evaluation of extended burnup limits.

Chemistry↗
DOE OSTI2026

Mechanistic Understanding of Interphase-driven Aging in Silicon Anodes

Conventional solid electrolyte interphases (SEIs) strongly adhere to micro-silicon (µ-Si) and crack under volume changes, causing poor cycling performance. Nano-silicon improves cycling performance but remains costly with limited calendar life. Here potentiostatic ageing tests demonstrate that both calendar and cycle ageing are governed by SEI cracking and dissolution with different relative contributions. When the system is not dominated by SEI dissolution, the relative calendar life of Si anodes could correlates positively with their cycle life. LiF-rich SEI that enables long cycle life in µ-Si is therefore expected to enhance calendar life as well. Using this framework, we screened electrolytes, SEIs and electrodes and validated them with full-cell storage. LiF-rich SEI minimizes cracking and dissolution, enabling μ-Si to achieve excellent calendar life, whereas nano-silicon suffers from SEI dissolution and needs reduced electrolyte–electrode contact for better calendar life. This work clarifies calendar-ageing behaviour and accelerates electrolytes and SEI development for long-life Si anodes.

Johnson, Christopher S.↗
DOE OSTI2026

Galaxy Size and Rotation Curve Diversity in ΛCDM with Baryons

The observed rotation curves of dwarf galaxies exhibit significant diversity at fixed halo mass, challenging galaxy formation within the cold dark matter (CDM) model. Previous cosmological galaxy formation simulations with baryonic physics fail to reproduce the full diversity of rotation curves, suggesting that there is a flaw in baryonic feedback models, observational bias, or that an alternative to CDM must be invoked. In this work, we use the Marvelous Massive Dwarf zoom-in simulations, a suite of high-resolution dwarf simulations with M 200 ∼ 10 10 –10 11 M ⊙ and M * ∼ 10 7 –10 9 M ⊙ , designed to target the mass range where the galaxy rotation curve diversity is maximized, i.e., between and 100 km s −1 . We add to this a set of low-mass galaxies from the Marvel Dwarf Zoom Volumes to extend the galaxy mass range to lower values. Our fiducial star formation and feedback models produce simulated dwarfs with a broader range of rotation curve shapes, similar to observations. These simulations both create dark matter cores via baryonic feedback, reproducing the slower-rising rotation curves, while also allowing for compact galaxies and steeply rising rotation curves. Our simulated dwarfs also reproduce the observed size–M * relation, including scatter, producing both extended and compact dwarfs for the first time in simulated field dwarfs. However, the slowly rising and high baryon mass fraction, as well as the steeply rising and low baryon mass fraction, remain missing. We explore star formation and feedback models and conclude that previous simulations may have had feedback that was too strong to produce compact dwarfs.

Cruz, Akaxia [Flatiron Institute, New York, NY (Un↗
DOE OSTI2026

Reconstruction and Dissolution of Copper Catalysts during Electrocatalytic Nitrate Reduction

Copper-based electrocatalysts are widely explored for electrochemical nitrate remediation, yet their stability under operating conditions remains poorly understood. While nanoscale and subnanoscale Cu motifs are known to restructure during the nitrate reduction reaction (NO 3 RR), how these transformations translate into irreversible material loss remains unclear. Here, we quantify Cu dissolution during NO 3 RR as a function of catalyst architecture and electrolyte chemistry using two model systems: single-atom Cu (Cu 1 ) and Cu nanoparticles (Cu NP ). Time-resolved leaching measurements, integrated with in situ X-ray absorption spectroscopy (XAS), reveal measurable Cu loss for both catalysts during NO 3 RR. Dissolution is concentrated at the initiation of electrolysis, coinciding with rapid restructuring, and depends strongly on morphology, with Cu NP consistently exhibiting greater Cu loss than Cu 1 . In situ XAS reveals that Cu 1 forms transient metallic clusters under reduction that largely redisperse upon returning to open-circuit voltage, whereas Cu NP undergoes reduction of an oxidized surface layer accompanied by sustained Cu loss during electrolysis. Notably, the presence of nitrate significantly intensifies restructuring and Cu loss, highlighting the critical role of electrolyte composition. Furthermore, these findings establish a direct link between electrochemical restructuring and Cu dissolution, unveiling electrolyte-dependent interactions as key determinants of catalyst durability in electrochemical nitrate conversion.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Coupled Chemical and Mechanical Control of Phase Stability in Lanthanide-Substituted BiVO 4

Doping is widely used to enhance the photoelectrochemical performance of BiVO 4 , yet solubility limits and polymorphic stability constrain compositional tuning. Here, in this study, the role of trivalent cation substitution (Ln = La, Nd, Dy, Ho, Y) on pressure-induced phase transformations in Bi 1–x Ln x VO 4 (x ≤ 0.5) is described. Powder X-ray and neutron diffraction reveal that increasing Ln content stabilizes the tetragonal zircon-type polymorph under ambient conditions, while applied pressures of up to ∼5 GPa promote conversion to the monoclinic fergusonite-type polymorph. In-situ neutron diffraction on Bi 0.8 La 0.2 VO 4 shows a reversible monoclinic to tetragonal transition near 2–3 GPa with a bulk modulus of 147 GPa. The extent of conversion depends strongly on dopant identity, concentration, and synthetic route, with mixed-phase solid-state samples converting more efficiently than phase-pure coprecipitated materials. These results demonstrate pressure as a viable pathway to access metastable, doped BiVO 4 compositions beyond conventional solubility limits.

Sypkes, Kathryn I. [University of Sydney, NSW (Aus↗
DOE OSTI2025

Grain boundary segregation and chemical ordering in CoCrFeMnNi multi-principal element alloy

Owing to their far-from-dilute compositions, multi-principal element alloys (MPEAs) can exhibit unique combinations of engineering properties. As nearly all MPEAs are polycrystalline aggregates, it is necessary to understand the interactions of various elemental species with grain boundaries (GBs). This is of particular importance in extreme environments, such as radiation and elevated temperatures, where such interactions have implications on the properties of MPEAs. Herein, we employ atomistic simulations to generate a series of [001] asymmetric tilt GBs in a model CoCrFeMnNi MPEA and quantify solute interactions and segregation to these boundaries. We employ the Warren-Cowley order parameters to investigate the interplay between GB segregation and chemical short-range order (SRO). At temperatures above 800 K, simulation results reveal the segregation of Cr and Mn to CoCrFeMnNi GBs and show weak dependence of boundary solute excess on GB geometry, at least for the boundaries explored in this work. At temperatures in the range of 673–800 K, formation of domains rich in Cr is observed at GBs in agreement with experimental observations. Quantitative analysis shows that solute excess of various alloying elements decreases rapidly with the increase in temperature in the range of 1000–1200 K. Furthermore, we show that GB regions exhibit SRO characteristics that are distinct from the bulk crystals, leading to spatial variations in SRO. In broad terms, our study highlights the need to account for GB interactions with alloying elements when designing advanced MPEAs with novel chemistries.

Wang, Yitao [Lehigh University, Bethlehem, PA (Uni↗
DOE OSTI2026

Emissivity measurements of CuCrZr alloy

The Facility for Rare Isotope Beams (FRIB) heavy-ion accelerator, in user operation since 2022, produces rare isotope beams via interactions of high-intensity stable ion beams with a graphite production target. Approximately 20–40% of the primary beam power is deposited in the target, while the remaining 60–80% is absorbed by the beam dump. The minichannel beam dump (MCBD), currently operated at 20 kW and designed for operation up to 50 kW, uses CuCrZr alloy absorber plates. Thermal validation and thermal cycling tests of the MCBD were conducted at the Applied Research Laboratory (ARL) at Pennsylvania State University. Temperature measurements were obtained from an infrared (IR) camera. Since accurate temperature determination requires reliable emissivity values, the emissivity of CuCrZr was measured using the IR camera validated against thermocouple reference temperatures up to approximately 650 °C. The measurements were conducted under a vacuum level of approximately 10 -5 torr to minimize emissivity variations due to surface oxidation. The emissivity of CuCrZr was determined to be 0.057 ± 0.009 using a constant fit to the measured data over the surface temperature range from 100–650 °C.

Accelerator Subsystems and Technologies↗
DOE OSTI2024

Theoretical design and performance of three-dimensional, pillared FeS 2 cathodes

Three-dimensional (3D) electrode design can provide improved capacities and rate capabilities over conventional two-dimensional electrodes by enhancing electrical and ionic transport. Here, expanding upon our previous modeling efforts for conversion chemistry lithium-ion batteries, we develop a pseudo-four-dimensional (P4D) approach that is subsequently used to investigate the design of a pillared FeS 2 electrode. The model considers transport in three dimensions with an additional “fourth” dimension corresponding to the solid-state lithium transport within the active material particles. Additionally, we allow for expansion of the active material during the conversion reaction to understand how internal stresses impact the electrochemical performance of the cell. By optimizing the model with respect to areal capacity, we are able to predict areal capacities up to 16.8 mAh/cm 2 for an areal current density of 1.78 mA/cm 2 and a 103% improvement for the three-dimensional electrodes over planar electrodes of equal volume. Despite the promising results, our simulations suggest that 3D design may be difficult for conversion cathode materials due to the large internal stresses that arise during conversion. Nevertheless, the model is robust and adaptable to other materials that may be more suitable for 3D electrodes due to a lesser change in volume during discharge.

Conversion cathode materials↗
DOE OSTI2026

Dust Survival in Galactic Winds

This repository contains three-dimensional volumetric data from an Eulerian hydrodynamical simulation (conducted on a uniform Cartesian grid) generated by the Cholla hydrodynamics code. The datasets contain snapshots (full-grid, projections, and slices) in the HDF5 format of a multi-phase medium in which a hot, diffuse, dust-free background wind accelerates a cool, dense cloud of gas and dust. This scenario is intended to represent a supernova-driven galactic outflow, in which hot supernova winds are thought to accelerate cool interstellar medium material out of the galactic disk into the surrounding circumgalactic medium. There are three separate datasets for simulations corresponding to three cloud evolutionary scenarios: long-term cloud survival (surv), marginal cloud survival (disr), and cloud destruction (dest). Projection and slice images of the simulations are also included in this repository.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Fracture‐Resistant and Thermally Insulating Ultrahigh‐Temperature Carbide Foams

Dense ultrahigh‐temperature ceramics (UHTCs) carbides are recognized as potential materials for thermal protection systems (TPS) owing to properties beyond existing structural materials’ capabilities. Recent advances in UHTCs have enabled the development of multiscale porous microstructures. Herein, it is highlighted that the porosity in UHTCs are no longer treated as a defect but as a functional property specifically tailored for thermal insulation. It is a promising solution to design and fabricate bulk UHTC foams via a freeze‐drying (FD) approach followed by calibrated pressureless spark plasma sintering. Herein, monolithic TaC and HfC UHTC foams and their composite show the partial solid–solution formation of (Ta, Hf)C with porosity ≥50%. TaC–HfC foam (≈80–92 N) shows an intermediate load‐bearing capability compared to monolithic TaC (≈120–135 N) and HfC (≈28–35 N) foams, with no evident cracking on the sample surface. The thermal conductivity of partial solid‐solution TaC–HfC foam increases up to fivefold compared to parent UHTC foams. In the results, solid solutions’ efficacy and pores’ unidirectionality in providing thermal insulation to TaC–HfC while maintaining its high‐load bearing capability are illustrated. In conclusion, the developed technique establishes a new paradigm shift in UHTCs, expanding their potential for TPS in extreme environments.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Cost-effective valorization of 2,3-butanediol to high-value chemicals and jet fuel

Here, this work outlines an optimized process for converting 2,3-butanediol (BDO) into sustainable aviation fuel (SAF) and C4 chemicals. BDO is reactively separated from fermentation broth by forming dioxolanes, which are converted to isobutyraldehyde, methyl ethyl ketone (MEK), and 1,3-butadiene. These intermediates are reduced and dehydrated over Cu/ZSM-5 to form alkenes, which can be oligomerized and hydrotreated to jet-range alkanes. Previous BDO-dioxolane-alkene processes are limited by the requirement for a continuous aldehyde source for dioxolane formation. Brønsted acidic zeolites catalyze dioxolane deacetalization to form isobutyraldehyde and MEK in a >2:1 molar ratio, providing an internal, recyclable aldehyde source. Dioxolane formation optimization was performed to achieve >95% dioxolane yields over Amberlyst-15 and minimize isobutyraldehyde recycle. The overall BDO-dioxolane-fuel process yields an alkane mixture that enables at least a 50% v/v blend with Jet-A. Techno-economic analyses and life cycle assessments for this BDO-dioxolane-fuel process yield scenarios with <$2.50 per gallon gas equivalent and >58% reduction in CO2 emissions.

2,3-butanediol↗
DOE OSTI2026

Oceanic fronts shape hemispheric contrasts in polar stratospheric extremes

Sudden Stratospheric Warmings (SSWs) and Polar Stratospheric Clouds (PSCs) exhibit striking inter-hemispheric asymmetries: SSWs are frequent in the Arctic but rare in the Antarctic, while PSCs are more persistent in the Antarctic. Although land–sea thermal contrast and orography (LSCO) have been traditionally invoked to explain these asymmetries, here we show using semi-idealized model experiments that even though LSCO strongly impacts the mean state of SSWs and PSCs, it alone cannot fully account for the observed differences. Using model experiments, we reveal that midlatitude oceanic sea surface temperature (SST) fronts represent a crucial supporting additional driver of the hemispheric stratospheric differences. Like LSCO, SST fronts enhance stratospheric convergence of resolved waves, strengthening the Brewer–Dobson Circulation and inducing high-latitude adiabatic warming. This warming significantly enhances Arctic SSW frequency and strongly suppresses PSC formation. Sub-grid-scale non–resolved wave forcing modulates the stratospheric resolved waves effect. The oceanic impact is dominated by North Pacific SST fronts. Our results highlight the indispensable role of SST fronts in shaping Arctic–Antarctic asymmetries in stratospheric dynamics and associated extremes.

Omrani, Nour-Eddine [Univ. of Bergen (Norway)] (OR↗
DOE OSTI2026

A Tutorial on Bayesian analysis of linear shock compression data

Gas gun and other shock compression experiments often produce shock wave velocity measurements that are linearly associated with particle velocity. Traditionally, this empirical relationship is quantified with a single Hugoniot curve that is estimated using least squares regression. However, for downstream modeling and simulation tasks, it is often more useful to have multiple Hugoniot curves in the pressure–volume plane that are consistent with the data. We employ Bayesian uncertainty quantification methods as a framework for propagating measurement uncertainty through to model parameters and predictions. Specifically, this Tutorial shows how to sample multiple Hugoniot curves in the pressure–volume plane that are consistent with the shock wave-particle velocity measurements in a two-step Bayesian approach. First, we obtain an analytical expression for the posterior distribution of the linear model parameters using Bayesian linear regression. Second, we propagate samples from the posterior distribution through the Rankine–Hugoniot equations to yield Hugoniot curves in the pressure–volume plane. The procedure is demonstrated with publicly available data on argon, copper, and nickel, and compared against bootstrapping and linear regression. The Bayesian procedure is shown to be interpretable, computationally inexpensive, and less sensitive than an alternative bootstrapping approach to the removal of the point in the copper dataset that has the largest particle velocity. As a Tutorial on Bayesian methodology for the shock compression community, we provide several derivations and explanations that make this paper self-contained, and make all code and data available at github.com/llnl/BALSCD.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗