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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Influence of post deposition annealing on the microstructural evolution and tensile behavior of austenitic stainless-steel alloy 709 made by laser powder bed fusion

Structural materials used in the next generation nuclear reactors or other advanced energy systems are often required to withstand higher operating temperatures for a longer service life. Alloy 709 (A709), a Nb-containing and N-stabilized Fe-25Ni-20Cr austenitic stainless steel, has been recommended for high-temperature reactor constructions due to the better performance over the baseline Type 316H stainless steel. Here, in the current manuscript, for the first time, the microstructure evolution and tensile behavior of an A709 made by laser powder bed fusion (LPBF) is discussed. The as deposited and heat treated LPBF alloys are compared with a reference wrought alloy. Owing to the chemical segregation and a higher number of dislocations, the LPBF materials show a significantly higher density of precipitates formed during high temperature treatments when compared to the wrought samples. This is reflected when looking at the tensile properties, both at room and elevated temperatures, where LPBF samples show higher strengths compared to wrought materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Visualizing degradation mechanisms in a gas-fed CO 2 reduction cell via operando X-ray tomography

We utilize operando X-ray computed tomography, coupled with real-time electrochemical analysis, to reveal the underlying failure mechanisms of membrane electrode assemblies (MEAs) for electrochemical CO 2 reduction (eCO 2 R). Through operando imaging, we can obtain unprecedented insights into the dynamic behavior of the MEA under different operating conditions, revealing critical changes in interface interactions, phase distribution, and structural integrity over time. Our findings identify phenomena giving rise to the transition from CO 2 R to the hydrogen evolution reaction (HER), as evidenced by shifts in cathode potential and CO 2 R selectivity. The formation of inhomogeneous precipitates at the gas diffusion electrode disrupts the CO 2 supply and reduces the active sites for eCO 2 R, resulting in a shift toward H2 production during low current density operation. Additionally, under high current density conditions, rapid water crossover up to the microporous layer/gas diffusion layer promotes the transition from CO 2 R to HER, further shifting cell potential toward anodic direction. Oscillating voltage conditions reveal the dissolution and regrowth of precipitates, providing direct visualization of the competing selectivity of CO 2 R and HER. This work offers new insight into the degradation mechanisms of MEAs, with implications for the design of more durable CO 2 R systems.

Lee, Sol A [California Institute of Technology (Ca↗
DOE OSTI2024

Effects of dimensionality on the electronic structure of Ruddlesden-Popper chromates Sr n+1 ⁢Cr n ⁢O 3⁢n+1

Transition-metal oxides host a wide variety of electronic phenomena that can be significantly influenced by the effective dimensionality of the system under consideration. These include charge, spin, and orbital orderings, as well as unconventional superconductivity. In this context, the Ruddlesden-Popper chromates Sr n+1 Cr n O 3n+1 emerge as a particularly intriguing series of materials. Formally, the chromium atom displays a rather special 4+ oxidation state throughout the entire series. However, the effective dimensionality changes from quasi-2D to 3D as n increases from 1 to ∞. As a result, the insulating antiferromagnetic behavior observed for n = 1, 2, 3 transforms into itinerant antiferromagnetism with reduced transition temperature for the n = ∞ end member of the series, i.e., the perovskite SrCrO 3 . Further, distinct orbital orderings with exotic singlet states have been predicted for these systems. However, the lack of single-crystal bulk or thin-film samples has made experimental progress difficult. Here we demonstrate the synthesis of thin films of the perovskite SrCrO 3 and the associated layered chromates via oxide molecular beam epitaxy for n = 1 to n = 5. Our electrical transport measurements reveal a gradual evolution from a strongly insulating state in Sr 2 CrO 4 to a metallic state in the end member SrCrO 3 . X-ray absorption spectroscopy measurements demonstrate a varying hybridization strength of the Cr 4+ valence electrons across the series, helping to explain the trend in conduction. Finally, density functional theory calculations further confirm the observed transport trend and identify additional distortions present in the system.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Atomic-Scale Tracking of Topological Defect Motion and Incommensurate Charge Order Melting

Charge order pervades the phase diagrams of quantum materials where it competes with superconducting and magnetic phases, hosts electronic phase transitions and topological defects, and couples to the lattice generating intricate structural distortions. Incommensurate charge order is readily stabilized in manganese oxides, where it is associated with anomalous electronic and magnetic properties, but its nanoscale structural inhomogeneity complicates precise characterization and understanding of its relationship with competing phases. Leveraging atomic-resolution variable-temperature cryogenic scanning transmission electron microscopy, we characterize the thermal evolution of charge order as it transforms from its ground state in a model manganite system. We find that mobile networks of discommensurations and dislocations generate phase inhomogeneity and induce global incommensurability in an otherwise lattice-locked modulation. Driving the order to melt at high temperatures, the discommensuration density grows, and regions of order locally decouple from the lattice periodicity. Published by the American Physical Society 2025

Schnitzer, Noah (ORCID:0000000210421146)↗
DOE OSTI2024

Dark matter induced baryonic feedback in galaxies

We demonstrate that nongravitational interactions between dark matter and baryonic matter can affect structural properties of galaxies. Detailed galaxy simulations and analytic estimates demonstrate that dark matter which collects inside white dwarf stars and ignites type Ia supernovae can substantially alter star formation, stellar feedback, and the halo density profile through a dark matter induced baryonic feedback process, distinct from usual supernova feedback in galaxies.

Formation & evolution of stars & galaxies↗
DOE OSTI2025

Descriptors for Cu facets for CO2 reduction reaction activity

Computation screening is crucial for designing efficient electrochemical catalysts for carbon dioxide (CO2R) reduction to valuable hydrocarbons and oxygenates. Herein, leveraging density functional theory calculations of the CO adsorption energy ΔE_CO on seventeen Cu terminations, we discover a strong linear correlation between ΔE_CO and the recently experimentally measured CO2R electrochemical currents (ACS Catal. 2022, 12, 11, 6578–6588). Examining the ab initio thermodynamics of the early critical intermediates CO*, COH*, and CHO*, we find that CO* → CHO* is the thermodynamically preferred step, and notably shows a volcano trend with the experimental currents where the maximum CO2R current corresponds to the moderate CHO* formation energy. Importantly, we show that increasing the step and kink density of the Cu termination not only enhances CO adsorption strength but also modulates the CO* → CHO* pathway, as respectively exemplified in the (941) and (741) facets. We also explain why (741) is exceptional with high CO2R activity as measured experimentally due to its relatively low activity toward the hydrogen evolution reaction compared with the other Cu surfaces. Beyond the general CO adsorption energy that only shows a linear trend with CO2R activity, we show that the reaction CO* → CHO* free energy is a descriptor that displays a volcano relationship with the overall CO2R activity on Cu facets.

machine learning↗
DOE OSTI2025

Anion Exchange Membrane Water Electrolysis Using a Catalyst-Coated Membrane Cathode

A catalyst-coated membrane (CCM) approach to electrode fabrication for high pH water electrolysis offers enhanced interfacial contact between the catalyst layer and the membrane surface in comparison to the catalyst-coated substrate (CCS) electrode configuration. The CCM facilitates enhanced ionic and water transport between the cathode and the anion exchange membrane (AEM). This advantage is particularly significant with AEM water electrolysis (compared to proton exchange membrane water electrolysis) because the cathode typically operates under dry conditions and relies solely on diffusive water transport across the AEM from the liquid-fed anode. This study presents a direct performance comparison between CCS and CCM cathode configurations using identical hydrogen evolution reaction (HER) catalysts and other components. The use of a pseudo-reference electrode integrated into the membrane electrode assembly enabled detailed analysis of the CCM cathode polarization behavior. Surface characterization provided insight into the degradation mechanisms associated with the CCM configuration. Optimization of the cathode ionomer cross-link density improved both the cathode polarization performance and the electrolysis device durability. Further optimization of the HER catalyst loading in the CCM cathode resulted in additional gains in the electrolysis efficiency. Collectively, these findings offer valuable guidance for the design and fabrication of high-performance, durable AEM electrolysis CCMs.

Water electrolysis↗
DOE OSTI2025

Tetracene Functionalized Si(111) Achieves Enhanced Solar-to-Chemical Energy Conversion via Molecular Acceptor States

The properties of semiconductor|liquid interfaces play a critical role in determining the efficiency of solar-to-hydrogen (STH) conversion. Here, we investigate how molecular functionalization of Si(111) and Si(111)|TiO 2 surfaces impacts photoelectrochemical (PEC) hydrogen production efficiency. We find that functionalization of ∼3% of the atop sites of Si(111) with either 9-anthracene (Anth) or 5-tetracene (Tet), with the remaining sites passivated by methyl groups, provides substrates with high electronic quality and low surface oxide densities, as determined by X-ray photoelectron spectroscopy (XPS) measurements. Surface photovoltage (SPV) spectroscopy shows that surfaces modified with Anth or Tet exhibit an increased photovoltage, with Tet-functionalized surfaces yielding an additional 192 meV relative to methyl-terminated Si(111), indicating improved charge separation for Si-Tet. Further improvement in onset potential was achieved by replacing a nitrogen-containing TiO 2 atomic layer deposition (ALD) precursor (TDMAT) with a precursor lacking nitrogen (TTIP), which eliminates the parasitic defect band in the TiO 2 overlayer (p-Si(111)-Tet|TTIP-TiO 2 |Pt: V OC = +0.283 ± 0.041 V vs RHE). Density functional theory (DFT) analysis demonstrates that compared with Anth-modified Si(111), the Tet-modified surface exhibits more hybridized Si(111)-Tet states closer to the silicon band edges. Mercury contact current–voltage (I–V, dark) measurements quantified the relative interfacial density of states of Si-Tet, Si-Anth and Si-Me surfaces─revealing that the interfacial state density was highest for Si-Tet. This suggests that such hybridized interfaces serve to capture better photoexcited charge, which enables facile electron transfer to molecular acceptors in solution. Altogether, the data indicate that beneficial hybrid molecular LUMO surface states interacting with the Si conduction band edge results in improved hydrogen evolution (HER) performance for p-Si devices.

Group theory↗
DOE OSTI2025

Low-Density Parity-Check Codes as Stable Phases of Quantum Matter

Phases of matter with robust ground-state degeneracy, such as the quantum toric code, are known to be capable of robust quantum information storage. Here, we address the converse question: given a quantum error-correcting code, when does it define a stable gapped quantum phase of matter, whose ground-state degeneracy is robust against perturbations in the thermodynamic limit? We prove that a low-density parity-check (LDPC) code defines such a phase, robust against all few-body perturbations, if its code distance grows at least logarithmically in the number of degrees of freedom, and it exhibits “check soundness.” Many constant-rate quantum LDPC expander codes have such properties, and define stable phases of matter with a constant zero-temperature entropy density, violating the third law of thermodynamics. Our results also show that quantum toric-code phases are robust to spatially nonlocal few-body perturbations. Similarly, phases of matter defined by classical codes are stable against symmetric perturbations. In the classical setting, we present improved locality bounds on the quasiadiabatic evolution operator between two nearby states in the same code phase.

quantum error correction↗
DOE OSTI2024

Optical and electronic functionality arising from controlled defect formation in nanoscale complex oxide lateral epitaxy

Epitaxial crystallization of complex oxides provides the means to create materials with precisely selected composition, strain, and orientation, thereby controlling their functionalities. Extending this control to nanoscale three-dimensional geometries can be accomplished via a three-dimensional analog of oxide solid-phase epitaxy, lateral epitaxial crystallization. The orientation of crystals within laterally crystallized SrTiO 3 systematically changes from the orientation of the SrTiO 3 substrate. This evolution occurs as a function of lateral crystallization distance, with a rate of approximately 50° μm -1 . The mechanism of the rotation is consistent with a steady-state stress of tens of megapascal over a 100–nanometer scale region near the moving amorphous/crystalline interface arising from the amorphous-crystalline density difference. Second harmonic generation and piezoelectric force microscopy reveal that the laterally crystallized SrTiO 3 is noncentrosymmetric and develops a switchable piezoelectric response at room temperature, illustrating the potential to use lateral crystallization to control the functionality of complex oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Coupling Microstructural Evolution Simulations to Material Property Degradation Predictions for Plasma-Facing Materials

Reliable material performance is required for plasma-facing material (PFM) candidates. Previous research has shown that plasma and neutron radiation exposure induces microstructural changes in PFMs; changes in thermal and electrical conductivities and in material hardening and embrittlement were also observed after neutron irradiation. These material property changes will negatively impact the performance of the PFMs in a fusion reactor. Despite the well-known connection between material microstructure, properties, and performance, there is a need for validated modeling capabilities connecting PFM property degradation with microstructural evolution under fusion-relevant conditions. We are developing a simulation capability to couple plasma-induced microstructural evolution to material property degradation. Our approach relies on deliberate mapping between individual simulation models and experimental characterization for validation. The open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) software was used for this simulation capability development. A MOOSE phase-field model was coupled with the cluster dynamics code, Xolotl, to predict microstructural evolution. Microstructure characterization techniques, including scanning electron microscopy (SEM), transmission electron microscopy (TEM), and laser scanning confocal microscopy (LSCM) are used to validate these microstructural evolution simulations. Calculation of thermal and electrical conductivities with first principles simulations was performed for bulk material and for grain boundaries; these results are used within MOOSE models to calculate effective thermal and electrical conductivities as a function of grain characteristics. Thermoreflectance and four-probe techniques were employed to measure the thermal and electrical conductivities, respectively. A MOOSE crystal plasticity model was adapted to predict microstructure-sensitive deformation behavior, and X-ray diffraction (XRD) was used to collect bulk dislocation density data for validation. After individual simulation validation, these models are coupled to predict material property changes resulting from plasma exposure. We focused here on an experimental design to emphasize the separate effects of moderate thermal loads and plasma exposure using tungsten. Annealing of tungsten was performed under a protective environment for temperatures ranging from 500 C to 1500 C. The plasma exposure was completed in the Tritium Plasma Experiment at Idaho National Laboratory under a deuterium flux of 1e22 D/m^2-s. This incremental approach is employed to build confidence in the modeling capability: separate-effects tests ensure that the models capture key mechanisms from single environmental conditions before predicting PFM property degradation under combined loads. We will show our early results from coupling these simulation models to predict PFM property changes from microstructural evolution. Comparisons of the simulation results with preliminary validation data will be discussed.

36 - MATERIALS SCIENCE↗
DOE OSTI2026

Oxygen Vacancy Evolution at Li x V 2 O 5 /LiPON Solid State Electrochemical Interfaces Using Depth Resolved Cathodoluminescence Spectroscopy

The formation of oxygen vacancies at buried LiPON/ Li x V 2 O 5 interfaces has been observed on a near-nanometer scale and nondestructively using depth-resolved cathodoluminescence spectroscopy (DRCLS) and interfacial markers. Before electrochemical cycling, as-deposited LiPON/Li x V 2 O 5 exhibits a 1.6 eV defect optical emission, which density functional theory calculations identify as originating from oxygen vacancies. This defect appears first within a few nanometers of the buried LiPON/Li x V 2 O 5 interface without cycling, indicating that spontaneous O diffusion from the Li x V 2 O 5 lattice into LiPON may have caused these interface-localized oxygen vacancy defects. DRCLS measured the intensity and spatial distribution of this oxygen vacancy signal as a function of electrochemical cycling in a LiPON/Li x V 2 O 5 half-cell, showing oxygen vacancy signal increasing and moving deeper into the electrode with increased cycle number. Significant electrochemical irreversibility was also observed, with poor Coulombic efficiency and a 15% drop in capacity over 50 cycles. Theoretical simulations predict that the presence of oxygen vacancies increases the energy barrier for lithium diffusion significantly, indicating that this aggregation of oxygen vacancies could be another battery degradation mechanism accompanying lithiation induced phase changes.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Connect microstructure evolution to property degradation with validated simulation

Reliable material performance is required for plasma-facing material (PFM) candidates. Previous research has shown that plasma and neutron radiation exposure induces microstructural changes in PFMs; changes in thermal and electrical conductivities and in material hardening and embrittlement were also observed after neutron irradiation. These material property changes will negatively impact the performance of the PFMs in a fusion reactor. Despite the well-known connection between material microstructure, properties, and performance, there is a need for validated modeling capabilities connecting PFM property degradation with microstructural evolution under fusion-relevant conditions. We are developing a simulation capability to couple plasma-induced microstructural evolution to material property degradation. Our approach relies on deliberate mapping between individual simulation models and experimental characterization for validation. The open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) software was used for this simulation capability development. A MOOSE phase-field model was coupled with the cluster dynamics code, Xolotl, to predict microstructural evolution. Microstructure characterization techniques, including scanning electron microscopy (SEM), transmission electron microscopy (TEM), and laser scanning confocal microscopy (LSCM) are used to validate these microstructural evolution simulations. Calculation of thermal and electrical conductivities with first principles simulations was performed for bulk material and for grain boundaries; these results are used within MOOSE models to calculate effective thermal and electrical conductivities as a function of grain characteristics. Thermoreflectance and four-probe techniques were employed to measure the thermal and electrical conductivities, respectively. A MOOSE crystal plasticity model was adapted to predict microstructure-sensitive deformation behavior, and X-ray diffraction (XRD) was used to collect bulk dislocation density data for validation. After individual simulation validation, these models are coupled to predict material property changes resulting from plasma exposure. We focused here on an experimental design to emphasize the separate effects of moderate thermal loads and plasma exposure using tungsten. Annealing of tungsten was performed under a protective environment for temperatures ranging from 500$^o$C to 1500$^o$C. The plasma exposure was completed in the Tritium Plasma Experiment at Idaho National Laboratory under a deuterium flux of 1e22 $\frac{D}{m^2s}$. This incremental approach is employed to build confidence in the modeling capability: separate-effects tests ensure that the models capture key mechanisms from single environmental conditions before predicting PFM property degradation under combined loads. We will show our early results from coupling these simulation models to predict PFM property changes from microstructural evolution. Comparisons of the simulation results with preliminary validation data will be discussed.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

In-situ irradiation of uranium carbide

Uranium carbide (UC) is a leading candidate fuel for Generation IV reactors due to its high uranium density and thermal conductivity. However, its irradiation performance—particularly gas bubble swelling and defect dynamics—remains poorly characterized. Using in-situ transmission electron microscopy (TEM), we irradiated UC with 300 keV Xe + and 1 MeV Kr 2+ ions at temperatures up to 900 °C to quantify swelling behavior and dislocation loop evolution. The swelling remained below 0.6 % across all temperatures, suggesting the dimensional stability of UC under irradiation at these temperatures. Dislocation loops grew faster in UC than in UO 2 or UN, correlating with its lower homologous temperature. Notably, nanograin structures emerged in thin regions of the lamellar, mirroring phenomena previously observed in UO 2 and ZrC. These results address critical knowledge gaps in the radiation tolerance of UC and provide insight into its suitability for advanced reactor systems.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Reaction Mechanism of the Synthesis of a Disordered Rock Salt Cathode Material

Li-rich disordered rock salt (DRX) materials have recently emerged as a class of promising cathode materials for cobalt- and nickel-free Li-ion batteries that can achieve a high energy density and high electrochemical storage capacity. Here, the synthesis conditions of DRX were found to have a significant impact on the electrochemical performance of the final product formed and hence need to be carefully controlled. To date, the formation pathway of DRX materials has remained largely unexplored. In this work, the phase evolution of a DRX material, Li 1.1 Mn 0.8 Ti 0.1 O 1.9 F 0.1 (LMTF1811), during solid-state synthesis, was monitored using in situ synchrotron X-ray diffraction (sXRD). We have observed several crystalline intermediates formed during the synthesis process before the full formation of DRX. Ex situ X- ray absorption spectroscopy (XAS) was used to assess the local structure and charge states of the transition metals. F K-edge XAS collected from the final product LMTF1811 shows that the degree of F incorporation into the DRX phase is low.

Diffraction↗
DOE OSTI2024

Artificial intelligence in cryo-EM protein particle picking: recent advances and remaining challenges

Abstract Cryo-electron microscopy (cryo-EM) has revolutionized structural biology by enabling the determination of high-resolution 3-Dimensional (3D) structures of large biological macromolecules. Protein particle picking, the process of identifying individual protein particles in cryo-EM micrographs for building protein structures, has progressed from manual and template-based methods to sophisticated artificial intelligence (AI)-driven approaches in recent years. This review critically examines the evolution and current state of cryo-EM particle picking methods, with an emphasis on the impact of AI. We conducted a comparative evaluation of popular AI-based particle picking methods, using both general machine learning metrics and specific cryo-EM structure determination metrics. This analysis involved constructing the 3D density map from the picked protein particles and assessing the obtained resolution and particle orientation diversity, underscoring the significant impact of AI on cryo-EM particle picking. Despite the advancements, we also identified key obstacles, such as handling complex micrographs with small proteins. The analysis provides insights into the future development of more sophisticated and fully automated AI methods in cryo-EM particle recognition.

Biochemistry & Molecular Biology↗
DOE OSTI2025

Dynamical Scaling Reveals Topological Defects and Anomalous Evolution of a Photoinduced Phase Transition

Nonequilibrium states of quantum materials can exhibit exotic properties and enable unprecedented functionality and applications. These transient states are inherently inhomogeneous, characterized by the formation of topologically protected structures, requiring nanometer spatial resolution on femtosecond timescales to resolve their evolution. Using ultrafast total x-ray scattering at a free electron laser and a sophisticated scaling analysis, we gain unique access to the dynamics on the relevant mesoscopic length scales. Our results provide direct evidence that ultrafast excitation of LaTe 3 leads to formation of topological vortex strings of the charge density wave. These dislocations of the charge density wave exhibit anomalous, subdiffusive dynamics, slowing the equilibration process, providing rare insight into the nonequilibrium mesoscopic response in a quantum material. Our findings establish a general framework to investigate properties of topological defects, which are expected to be ubiquitous in nonequilibrium phase transitions and may arrest equilibration and enhance competing orders.

Orenstein, Gal [SLAC National Accelerator Laborato↗
DOE OSTI2025

Voltage Probability Density Function Shaping Control Strategy Considering Grid Operational Uncertainties

It is well-known that power systems operation always affected by various uncertainties which make the bus voltage a random process that can be characterized by its probability density function (PDF) at any time instant. In this context, this paper presents a novel PDF-based voltage control framework for power systems. By modeling voltage as a stochastic process, we formulate a stochastic differential equationthat captures grid uncertainties. The associated Fokker-Planck-Kolmogorov equation is derived to describe the evolution of the voltage PDF, which enables the formulation of a PDF-shaping control strategy. To simplify the PDF control formulation, a B-spline neural network is introduced for real-time estimation and regulation of the voltage distribution. The proposed PDF control law updates voltage references for energy storage systems and synchronous generators using real-time PDF measurements and feedback signals. The proposed method is validated on a modified Kundur’s two-area system. Simulation results demonstrate that the controller can significantly improve the voltage stability under stochastic conditions, highlighting its effectiveness in modern inverter-rich grids.

Gui, Yonghao [ORNL] (ORCID:0000000250435534)↗