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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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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A combined experimental and machine learning exploration of Ti 2-x Zr x MnCrFeNi high entropy Laves hydrides

A series of high entropy AB 2 -type Ti 2-x Zr x MnCrFeNi alloys (x = 0.6, 0.7, 0.8, 0.9, 1.0, 1.1 and 1.2) were synthesized to investigate their potential for hydrogen storage and chemical compression. The influence of the Ti/Zr ratio was explored in terms of structural, microstructural and thermodynamic properties. The storage capacity together with the reaction enthalpy and entropy changes of the synthesized high entropy alloys were compared to predictions from Machine Learning (ML) to investigate changes in these properties across the explored composition space. The results revealed that a decreasing Zr content consistently lowered the hydride formation enthalpy and increased the plateau pressure from 8 to >90 bar H 2 at 25 °C, in good agreement with ML predictions. Selected compositions (x = 1.0 and 1.2) demonstrated reversible hydrogen storage capability over 150 cycles, with capacities of 1.34–1.40 wt % H 2 and remarkable reaction kinetics (<4 min) at ambient temperature. These experimental and computational findings highlight the potential of this Laves-HEA system as tuneable, stable, and cost-effective materials suitable for long-term operations in stationary hydrogen storage and compression applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Colistin resistance plasmids dually enhance bacterial virulence and antibiotic resistance via surface polysaccharide biosynthesis

Plasmids carrying the mobilized colistin-resistance gene mcr-1 are prevalent among multidrug-resistant Gram-negative pathogens, yet their broad impact on bacterial physiology and virulence remains unclear. Here, we demonstrate that acquisition of an mcr-1 plasmid concurrently increases antimicrobial resistance and pathogenicity in Escherichia coli. On the same plasmid, the XRE-family transcriptional regulator EcaR cooperates with MCR-1 to activate the wec operon, driving biosynthesis of two surface polysaccharides: enterobacterial common antigen (ECA) and a high-molecular-weight O-chain. Expression of these surface polysaccharides increases bile resistance and virulence in a murine model and further elevates colistin resistance. MCR-1 enhances transcription of upstream genes in the wec operon, whereas EcaR directly activates an internal promoter (PwecE) to induce downstream gene expression. Thus, both components are required for surface polysaccharide expression, and deletion of either abolishes the phenotype. Genomic analysis of publicly available mcr plasmids reveals widespread co-occurrence of mcr-1 and ecaR on IncI2 and IncX4 plasmids, indicating their functional complementarity. These findings uncover a mechanism by which resistance plasmids remodel the bacterial surface, linking horizontal gene transfer to coordinated regulation of antimicrobial resistance and virulence.

Antimicrobial resistance↗
DOE OSTI2025

Metallicity and anomalous Hall effect in epitaxially strained, atomically thin RuO 2 films

The anomalous Hall effect (AHE), a hallmark of time-reversal symmetry breaking, has been reported in rutile RuO 2 , a debated metallic altermagnetic candidate. Previously, AHE in RuO 2 was observed only in strain-relaxed thick films under extremely high magnetic fields (~50 T). Yet, in ultrathin strained films with distinctive anisotropic electronic structures, there are no reports, likely due to disorder and defects suppressing metallicity thus hindering its detection. Here, we demonstrate that ultrathin, fully strained 2 nm TiO 2 /t nm RuO 2 /TiO 2 (110) heterostructures, grown by hybrid molecular beam epitaxy, retain metallicity and exhibit a sizeable AHE at a significantly lower magnetic field (< 9 T). Density functional theory calculations reveal that epitaxial strain stabilizes a noncompensated magnetic ground state and reconfigures magnetic ordering in RuO 2 (110) thin films. These findings establish ultrathin RuO 2 as a platform for strain-engineered magnetism and underscore the transformative potential of epitaxial design in advancing spintronic technologies.

MBE↗
DOE OSTI2026

A critical review on additive manufacturing of refractory alloys from a data analytics perspective- beyond nickel-based superalloys

Refractory alloys (RAs) are promising materials due to their exceptional physicochemical properties, but most research remains at the laboratory scale. For broader adoption, advancements in manufacturing are essential. Because their high stability makes conventional methods like machining and casting difficult, additive manufacturing (AM) is emerging as an effective approach for fabricating refractory alloy components. However, AM's repeated non-equilibrium thermal cycles introduce undesired features (e.g. defects, anisotropic microstructures, and residual stresses), which are magnified due to RAs’ unique properties. This paper comprehensively reviews the state-of-the-art methods of AM for refractory alloys. It explores data analytics techniques to establish design rules based on multi-fidelity experimental and computational methods. Furthermore, it investigates integrated, collaborative efforts to harmonise standalone databases, information, knowledge, and predictive models at multi-physics, multi-stage, and multi-scale. Unlike the existing literature that focuses primarily on material systems or process fundamentals, this work provides an integrated perspective on AM of refractory alloys from a data analytics standpoint, highlighting the roles of integrated computational materials engineering (ICME), verification, validation, and uncertainty quantification (VV&UQ), and digital twin-driven qualification in overcoming data scarcity and accelerating rapid qualification.

Additive manufacturing↗
DOE OSTI2025

STag. II. Classification of Serendipitous Supernovae Observed by Galaxy Redshift Surveys

With the number of supernovae observed expected to drastically increase thanks to large-scale surveys like the Dark Energy Spectroscopic Instrument (DESI), it is necessary that the tools we use to classify these objects keep up with this increase. We previously created Supernova Tagging and Classification (STag) to address this problem by employing machine learning techniques alongside logistic regression in order to assign “tags” to spectra based on spectral features. STag II is a continuation of this work, which now makes use of model supernova spectra combined with real DESI spectra in order to train STag to better deal with realistic data. Furthermore, we also make use of the rlap score as a trustworthiness cut, making for a more robust and accurate supernova classifier than before.

Astrostatistics techniques↗
DOE OSTI2025

Bidirectional Ultrafast Control of Charge Density Waves via Phase Competition

The intricate competition between coexisting charge density waves (CDWs) can lead to rich phenomena, offering unique opportunities for phase manipulation through electromagnetic stimuli. Here, leveraging time-resolved x-ray diffraction, we demonstrate ultrafast control of a CDW in EuTe 4 upon optical excitation. At low excitation intensities, the amplitude of one of the coexisting CDW orders increases at the expense of the competing CDW, whereas at high intensities, it exhibits a nonmonotonic temporal evolution characterized by both enhancement and reduction. This transient bidirectional controllability, tunable by adjusting photoexcitation intensity, arises from the interplay between optical quenching and phase-competition-induced enhancement. Our findings, supported by phenomenological time-dependent Ginzburg-Landau theory simulations, not only clarify the relationship between the two CDWs in EuTe 4 , but also highlight the versatility of optical control over order parameters enabled by phase competition.

charge density waves↗
DOE OSTI2025

Disorder driven crossover between anomalous Hall regimes in Fe 3 GaTe 2

The large anomalous Hall conductivity (AHC) of the Fe 3 ⁢(Ge,Ga)⁢Te 2 compounds has attracted considerable attention. Here, we expose the intrinsic nature of the AHC in Fe 3 ⁢GaTe 2 crystals characterized by high conductivities, which show disorder-independent AHC with a pronounced value 𝜎$^{c}_{𝑥⁢𝑦}$≈ 420 Ω −1 ⁢cm −1 . In the low-conductivity regime, we observe the scaling relation 𝜎 𝑥⁢𝑦 ∝ 𝜎$^{1.6}_{𝑥⁢𝑥}$, which crosses over to 𝜎 𝑥⁢𝑦 ≃ 𝜎$^{c}_{𝑥⁢𝑦}$ as 𝜎 𝑥⁢𝑥 increases. Disorder in low-conductivity crystals is confirmed by the broadening of a first-order transition between ferromagnetism and the ferrimagnetic ground state. Through density functional theory (DFT) calculations, we reveal that the dominant sources of Berry curvature are located a few hundred meV below the Fermi energy around the Γ point. Furthermore, Fe 3⁢ GaTe 2 clearly exposes the disorder-induced crossover among distinct AHC regimes, previously inferred from measurements on different ferromagnets located on either side of the crossover region.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Multilevel Conditional Disturbance Rejection Control for Satellite Attitude Tracking

Recently, the conditional disturbance rejection controller (CDRC) was proposed to improve control performance by leveraging disturbances that have beneficial effects on the system. However, it only considers disturbances acting on the state variable directly influenced by them. Although fast convergence of this state can be achieved with the CDRC, it may unintentionally affect the convergence of the output (i.e., the primary state). Here, in this article, a multilevel CDRC is proposed to enhance satellite attitude control performance by accounting for the effect of disturbances on both attitude (output) and angular velocity. The extended state observer is employed to estimate the lumped disturbance, including the modeling errors and external disturbances. Then, a backstepping-based controller with the multilevel disturbance rejection law (ML-DRL) is designed for attitude tracking. The ML-DRL is developed to improve the control performance by using a disturbance with a damping effect on both attitude and velocity. Faster convergence of attitude and velocity can be achieved by conditionally compensating for the disturbance. The stability of the proposed control method is analyzed by demonstrating that the errors are bounded as time tends to infinity. The attitude control performance of the proposed method is evaluated through numerical examples conducted using the MATLAB/Simulink Multibody tool.

Active disturbance rejection control (ADRC)↗
DOE OSTI2025

Improved PV System Control Strategies to Reduce Power Management Costs in Nanogrids

An improved PV system control method is proposed to reduce nanogrid operation costs in this paper. A model including it various components such as photovoltaic (PV) systems, energy storage systems (ESSs), gateways, and household loads is considered with the constraints of the ESS, PV irradiance from real data, and household load. We designed an optimal economic dispatch strategy with an improved PV system control method. Combining the proposed optimal economic dispatch and PV system control strategies, it can improve the control performance for both transient and steady-state responses thereby enabling the maximum power to be extracted from the PV. Consequently, the PV power is maximized, which allows the ESS to use less power and sell the surplus to external power sources, which means the proposed method decreases the nanogrid operation costs. Furthermore, this performance is verified via nanogrid simulations and PV experimental kit.

PV system control↗
DOE OSTI2025

Large‐Scale 2D Perovskite Nanocrystals Photodetector Array via Ultrasonic Spray Synthesis

Abstract 2D perovskite (PVSK) single crystals have received significant attention due to their unique optical and optoelectronic properties. However, current synthesis methods face limitations, particularly in large‐area fabrication, which remain critical barriers to practical applications. In this study, the synthesis of red/green/purple‐blue‐colored 2D PVSK nanocrystals over a large area (4‐inch wafer) and the fabrication of high‐performance photodetector arrays are presented via a facile yet efficient spray‐coating approach with a liquid‐bridge transport effect. The photodetector array achieves 100% working yield, high photo‐responsivity (1.5 × 10 6 A W −1 ) and specific‐detectivity (1.1 × 10 16 Jones) with competitive photomapping characteristics. An intelligent vision system for automatic shape recognition is further demonstrated with a recognition rate exceeding 90%. This study provides significant advances in the scalable synthesis of nanoscale 2D PVSK crystals, their integration into large‐area optoelectronic devices, and their potential use in artificial‐intelligence systems.

Lee, Yoon Ho [Davidson School of Chemical Engineer↗
DOE OSTI2026

Heterogeneous Integration of Flipped Oxide Heterostructure Membranes for Nanoelectronics

Freestanding complex oxide membranes enable the release and transfer of epitaxial films, offering new design freedoms for next‐generation electronics. While the LaAlO 3 /SrTiO 3 (LAO/STO) heterostructure exhibits remarkable tunable conductivity at its interface, the active interface remains buried beneath the substrate, limiting access to this functionality. Here, we demonstrate how the LAO/STO heterostructure, in membrane form, can be flipped and precisely positioned on silicon and other platforms using polymer‐free micromanipulation. The transferred membranes preserve atomically smooth surfaces, high crystallinity, and key electronic properties. Through the 44‐nm insulating STO layer, ultra‐low‐voltage electron‐beam lithography (ULV‐EBL) writes conductive nanostructures at the now‐accessible STO/LAO interface, offering the potential to function as programmable local gates that modulate charge carriers in the underlying silicon. The platform establishes a general strategy for integrating complex oxide heterostructures with semiconductors, quantum materials, and flexible substrates, enabling new architectures for reprogrammable nanoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models

Abstract We evaluate the ability of machine learning to predict whether a hypothetical crystal structure can be synthesized and explain those predictions to scientists. Fine‐tuned large language models (LLMs) trained on a human‐readable text description of the target crystal structure perform comparably to previous bespoke convolutional graph neural network methods, but better prediction quality can be achieved by training a positive‐unlabeled learning model on a text‐embedding representation of the structure. An LLM‐based workflow can then be used to generate human‐readable explanations for the types of factors governing synthesizability, extract the underlying physical rules, and assess the veracity of those rules. These explanations can guide chemists in modifying or optimizing non‐synthesizable hypothetical structures to make them more feasible for materials design.

Kim, Seongmin [Department of Chemical and Biologic↗
DOE OSTI2025

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models

Abstract We evaluate the ability of machine learning to predict whether a hypothetical crystal structure can be synthesized and explain those predictions to scientists. Fine‐tuned large language models (LLMs) trained on a human‐readable text description of the target crystal structure perform comparably to previous bespoke convolutional graph neural network methods, but better prediction quality can be achieved by training a positive‐unlabeled learning model on a text‐embedding representation of the structure. An LLM‐based workflow can then be used to generate human‐readable explanations for the types of factors governing synthesizability, extract the underlying physical rules, and assess the veracity of those rules. These explanations can guide chemists in modifying or optimizing non‐synthesizable hypothetical structures to make them more feasible for materials design.

Kim, Seongmin [Department of Chemical and Biologic↗
DOE OSTI2025

Copper Tantalate by a Sodium-Driven Flux-Mediated Synthesis for Photoelectrochemical CO 2 Reduction

Copper-tantalate, Cu 2 Ta 4 O 11 (CTO), shows significant promise as an efficient photocathode for multi-carbon compounds (C 2+ ) production through photoelectrochemical (PEC) CO 2 reduction, owing to its suitable energy bands and catalytic surface. However, synthesizing CTO poses a significant challenge due to its metastable nature and thermal instability. In this study, this challenge is addressed by employing a flux-mediated synthesis technique using a sodium-based flux to create sodium-doped CTO (Na-CTO) thin films, providing enhanced nucleation and stabilization for the CTO phase. To evaluate the PEC performance and catalytic properties of the films, copper(II) oxide (CuO) at the Na-CTO surface is selectively etched. The etched Na-CTO shows a lower dark current, with decreased contribution from photocorrosion, unlike the non-etched Na-CTO which has remaining CuO on the surface. Furthermore, Na-CTO exhibits 7.3-fold ethylene selectivity over hydrogen, thus highlighting its promising potential as a photocathode for C 2+ production through PEC CO 2 reduction.

copper tantalate↗
DOE OSTI2025

Porous transport electrodes for oxygen evolution reaction in proton exchange membrane water electrolysis -cells: Materials, designs, and diagnoses

H 2 production using proton exchange membrane (PEM) water electrolysis (PEMWE) cells has received considerable attention because of the high efficiencies of these cells and no harmful emissions from the related process. In PEMWE cells, porous transport electrodes (PTEs) composed of a catalyst layer (CL) comprising O 2 evolution reaction (OER) catalysts, porous transport layer (PTL), and PEM play key roles in the stack performance and lifetime. Herein, Ir-based and non-precious-metal OER catalysts that are highly active and stable at low pH values and high anodic potentials are reviewed to understand their OER mechanisms. Various strategies are proposed for engineering CLs and PTLs to improve the interfacial properties and mass transfers of reactants and products to and from the active sites. Additionally, diagnoses of PTEs is significantly crucial for interpreting electrochemical processes and addressing their current challenges. Therefore, half-cell analyses, including diffusion electrode (DE), floating electrode (FE), and modified rotating disk electrode (MRDE) techniques, are explored, and membrane electrode assembly (MEA)-based analyses, such as the polarization technique, electrochemical impedance spectroscopy, and magnetic field analysis, are established. In conclusion, this study aims to provide an overview of recent technologies used for the engineering and diagnostic tools of PEMWE cells and insights into the advanced components and systems to be developed in this field.

Diagnosis of PEMWE Cells↗
DOE OSTI2025

An international study on THM modelling of the full-scale heater experiment at Mont Terri laboratory

We present results from an international model comparison study of the Full-Scale Emplacement (FE) experiment in Opalinus Clay at the Mont Terri Laboratory, Switzerland. Based on a provided parameter set the teams decided which parameters they adopted for their models, whether they considered the excavation and the ventilation phase in addition to the heating phase and if they included technical features like the shotcrete or the EDZ. The teams were able to reproduce the measured parameters temperature, relative humidity and pore pressure. The modelled results for temperature agree very closely between the teams especially in the sensors in Opalinus Clay. All teams were able to reproduce the redistribution of water in the bentonite backfill due to heating. The evolution of the relative humidity showed similar trends with differences in the intensity of the dry out effect. To model the pore pressure evolution is more complex because it comprises the full interaction of the coupled THM processes. The spread between the pore pressure modelled by the teams was larger, with some teams overestimating the pressure increase due to heating and some teams overestimating the extent of drainage. The agreement of modelled results with measurements improves with larger distance to the heater. We conclude that the EDZ and the shotcrete potentially influence the behaviour of the rock causing higher differences closer to the heater. Further research is needed to better implement those influences into the models. Based on the calibrated models, the future evolution of temperature, relative humidity and pore pressure was predicted over the next 10 years following a change of the heat power applied in 2023 and 2024. Again, the predicted temperatures agree very closely between the teams. Most teams do not expect an increase in relative humidity during the next 10 years after the initial dry-out.

58 GEOSCIENCES↗
DOE OSTI2025

Effect of 3D-printed surface textures on wear mechanism in 3-body abrasion of soil

This study systematically investigates the enhancement of wear resistance in 3D printed surface textures through both experimental and theoretical approaches. Three distinct surface morphologies (Smooth Surface, Surface with uniformly distributed Pits, and Surface with uniformly distributed Bumps) were fabricated using High-Impact Polystyrene, where the meso-scale textures were precisely controlled through the 3D printing process. Wear behavior was evaluated using a 3-body wear tester in an abrasive particle environment, analyzing the influence of surface textures under various operating conditions. Systematic wear tests revealed that optimally designed surface textures achieved a remarkable 77 % reduction in wear compared to the worst-performing sample. The wear mechanisms were comprehensively characterized through weight loss measurements, Scanning Electron Microscopy (SEM), and Energy Dispersive Spectroscopy (EDS) analyses, elucidating the surface morphology changes and their interaction with wear particles. Notably, the study identified how the geometric characteristics of surface textures influence the movement of wear particles and the distribution of contact stresses. Discrete element method simulations corroborated the experimental findings, providing theoretical validation for the enhanced wear resistance of the optimal structure. The high correlation between simulated wear patterns and experimental results validates the reliability of the proposed design methodology. In conclusion, these results demonstrate that 3D printed surface texturing offers a cost-effective and scalable approach to significantly improve wear resistance in engineering applications, presenting a practical alternative to conventional, high-cost surface engineering methods.

3-body abrasion↗
DOE OSTI2026

Minimization of Disorder as a Key Design Principle for Natural Sizes of Light Harvesting 2 Complexes

The light harvesting 2 (LH2) complex of purple bacteria has excellent energy conversion efficiency. Clarifying the design principle behind such efficiency at the atomistic level is crucial for understanding its structure–function relationship and can be utilized for the design of artificial light harvesting systems. To this end, we conducted comprehensive computational investigation of the dynamical and statistical nature of electronic excited states of pigment molecules in a natural LH2 complex with 9-fold symmetry and its two non-natural in silico analogues with 6- and 12-fold symmetries. To ensure reliable and efficient all-atomistic molecular dynamics simulations, we combined a well established interpolation approach for the construction of the potential energy surface with a neural network machine learning approach. Outcomes of these calculations clarify that non-natural forms of LH2-type complexes have significantly larger quasistatic disorder than those for the natural one. In addition, non-natural systems have more disruptions of the hydrogen bonding, underscoring its crucial role for reducing the disorder. On the other hand, local environmental dynamics are relatively insensitive to the structural changes although there is moderate enhancement in the anharmonic or interatomic components for the synthetic ones. These findings based on all-atomistic simulations provide direct computational evidence that the structure and sizes of natural LH2 complexes are designed to minimize the energetic disorder. We analyze quantitative implications of these for the energy transferring capability of the LH2 complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗