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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 37 records · Page 2

Response to the comments on creep-induced elemental redistribution at grain boundaries of 304L stainless steel – An experimental evidence for diffusional creep mechanisms

Sandström and He reanalyzed our 304L creep data (Acta Materialia 121137, 2025) at 10 MPa/750 °C and proposed that: (i) primary dislocation creep dominates based on the ϕ -model; (ii) measured creep rates deviate from published 304H data and Coble creep predictions using literature grain boundary (GB) diffusivity; and (iii) creep-induced elemental redistribution (CIER) could be explained by dislocation emission/absorption (DEAA) and GB creep (GBC), as opposed to diffusional creep. Here, in this response, we propose that: (i) the creep behavior at 15 MPa/750 °C—for which we demonstrated CIER—is only partially captured by the ϕ -model; (ii) direct comparison between 304L and 304H creep data is inappropriate due to carbides in 304H, and Coble creep predictions estimated from CALPHAD-based bulk diffusivity span experimental rates; and (iii) CIER exhibits distinct fingerprint for diffusional creep characterized by anisotropy and stress orientation dependence whereas neither DEAA nor GBC have been mechanistically substantiated.

36 - MATERIALS SCIENCE↗

Elucidating the Transition of 3D Morphological Evolution of Binary Alloys in Molten Salts with Metal Ion Additives

Molten salts serve as effective high-temperature heat transfer fluids and thermal storage media used in a wide range of energy generation and storage facilities, including concentrated solar power plants, molten salt reactors and high-temperature batteries. However, at the salt–metal interfaces, a complex interplay of charge-transfer reactions involving various metal ions, generated either as fission products or through corrosion of structural materials, takes place. Simultaneously, there is a mass transport of ions or atoms within the molten salt and the parent alloys. The precise physical and chemical mechanisms leading to the diverse morphological changes in these materials remain unclear. Here, to address this knowledge gap, this work employed a combination of synchrotron X-ray nanotomography and electron microscopy to study the morphological and chemical evolution of Ni-20Cr in molten KCl-MgCl 2 , while considering the influence of metal ions (Ni 2+ , Ce 3+ , and Eu 3+ ) and variations in salt composition. Our research suggests that the interplay between interfacial diffusivity and reactivity determines the morphological evolution. The summary of the associated mass transport and reaction processes presented in this work is a step forward toward achieving a fundamental comprehension of the interactions between molten salts and alloys. Overall, the findings offer valuable insights for predicting the diverse chemical and structural alterations experienced by alloys in molten salt environments, thus aiding in the development of protective strategies for future applications involving molten salts.

36 - MATERIALS SCIENCE↗

Atomistic Mechanisms of Stress-Dependent Molten Salt Corrosion in NiCr Alloys

Ni-based structural alloys in molten salt environments often experience simultaneous mechanical loading and corrosive attack, yet the mechanisms governing stress-corrosion interactions remain unclear. Prior studies largely emphasize tensile stress, while the role of compressive stress has received limited attention. Here, reactive molecular dynamics simulations are used to investigate the coupled effects of applied strain and corrosion in Ni 0.75 Cr 0.25 exposed to molten FLiNaK at 800 °C. A Σ5(210) grain boundary model is subjected to tensile (+4%) to compressive (−4%) uniaxial strains, and corrosion behavior is evaluated through fluorine adsorption, charge redistribution, and grain boundary evolution. Tensile strain accelerates intergranular corrosion susceptibility by reducing local atomic packing through elastic dilation and increasing excess free volume at the grain boundary, which enhances atomic mobility and salt infiltration. In contrast, compressive strain can suppress corrosion by promoting the formation of a ridge-like surface layer along the grain boundary, limiting salt access to the underlying alloy. These results provide atomistic insight into how stress states influence grain boundary corrosion in molten salts.

36 - MATERIALS SCIENCE↗

Ambient Rare Earth Metal Electrodeposition in Nitrogen-Coordinated Silylamide Electrolyte

The transition to a sustainable, low-carbon economy demands energy-efficient and environmentally benign methods for rare earth metal (REM) production. Furthermore, while high-temperature molten salt electrolysis remains energy-intensive, corrosive, and environmentally unfriendly, emerging room-temperature processes based on conventional ionic liquids are also hindered by high viscosity and chemical instability. In this study, a nitrogen-coordinated, water-, oxygen-, and fluorine-free silylamide-based electrolyte is presented as a promising system for room-temperature REM electrodeposition. Derived from commercially available lithium silylamide precursors, the system enables facile synthesis, broad electrochemical stability, and tunable metal–ligand interactions. Electrochemical analysis reveals high voltammetric stripping reversibility, stable cathodic and anodic potentials, and selective neodymium (Nd) deposition at appreciable current densities (>1 mA/cm 2 ), with minimal parasitic reactions. Bulk experiments produced high-purity Nd with reproducible performance across multiple batches. Scaled deposition yielded over 1 g of Nd with near-theoretical mass efficiency (0.40 mg/C) and >90% purity. Using sacrificial dysprosium (Dy) and Nd metal anodes, the system maintained constant Nd loading during extended deposition and enabled cathodic codeposition of stripped anode material, demonstrating the electrolyte’s dual functionality for REM electrorefining. Collectively, this silylamide platform offers a compelling combination of electrochemical robustness, chemical resilience, and process scalability for sustainable ambient REM recovery.

36 - MATERIALS SCIENCE↗

Vibrational and electronic properties of Np 2 O 5 from experimental spectroscopy and first principles calculations

High-valence actinide oxides are critical to understanding the behavior of 5f-electrons, yet their structural and electronic properties remain poorly understood due to challenges in synthesis and handling. We report the first Raman spectroscopic study of single-crystalline Np 2 O 5 and the first scanning tunneling spectroscopy (STS) measurement on any neptunium-containing material. Hydrothermally synthesized crystals were structurally verified by X-ray diffraction. Raman spectra revealed sharply resolved vibrational features, including previously unreported low-frequency modes. STS measurements revealed a band gap of 1.5 eV. Density functional theory (DFT) enables vibrational mode assignments, reveals neptunium-dominated low-frequency phonons, oxygen-dominated high-frequency modes, and predicts an indirect band gap of 1.68 eV. This predicted value is in excellent agreement with the experimentally measured STS gap. This combined Raman, DFT, and STS approach provides a robust framework for correlating lattice dynamics and electronic structure in actinide materials, providing benchmark data for Np 2 O 5 , and opening new avenues for probing structure–property relationships in complex f-electron materials.

36 - MATERIALS SCIENCE↗

Defect-induced phonon-resonant scattering and its influence on thermal transport of irradiated thorium-dioxide

Thermal transport in proton irradiated thorium-dioxide (ThO 2 ) is investigated. Using a combination of experiments and first-principles computational framework, the role of lattice defects on thermal conductivity is analyzed. A resonant-phonon scattering mechanism beyond the traditionally considered Rayleigh scattering is found to significantly influence low-temperature thermal transport in the presence of irradiation-induced point defects. The existence of localized phonon modes associated with irradiation-induced defects is suggested by the inability of the first-principles based thermal conductivity model—which considers only three-phonon interactions and phonon-defects scattering using the Tamura formalism—to predict the experimental results, unless a resonant scattering mechanism is included. The emergence of additional peaks in the Raman spectra in the proximity of phonon-resonant frequency provides further evidence for the existence of localized modes. Coupled with a microstructure evolution model, this analysis enables more accurate analysis for contrasting the contributions of different phonon scattering mechanisms across all irradiation doses and temperatures.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Machine learning interatomic potential for predicting the thermal properties of uranium nitride

We present a combined computational and experimental investigation of the thermal properties of uranium nitride (UN), focusing on the development of a machine learning interatomic potential (MLIP) using the moment tensor potential framework. The MLIP was trained on density functional theory (DFT) data and validated against various quantities including energies, forces, elastic constants, phonon dispersion, and defect formation energies, achieving excellent agreement with DFT calculations, prior experimental results, and our thermal conductivity measurement. The potential was then employed in molecular dynamics simulations to predict key thermal properties such as melting point, thermal expansion, specific heat, and lattice thermal conductivity. To further assess model accuracy, we fabricated a UN sample and performed new thermal conductivity measurements representative of single-crystal properties, which showed strong agreement with the MLIP predictions. This work confirms the reliability and predictive capability of the developed potential for determining the thermal properties of UN.

36 - MATERIALS SCIENCE↗

Accelerated Irradiation Testing and Post-Irradiation Characterization: U.S.-Based Capabilities for Advanced Nuclear Systems and Radioisotope Production

Irradiation experiments and post-irradiation examinations, together referred to as irradiation testing (IRT), are prerequisites for nuclear fuel and material qualification for the deployment of new and advanced reactors, as well as radioisotope production, thereby ensuring regulatory compliance. Qualified research and test reactors (RTRs) and testing facilities are essential to enable IRT to verify performance and safety under prototypical reactor conditions. In the past, qualification of new fuels or structural materials required about 20 years. Synergist strategies, advanced tools, and qualified methods are needed to greatly reduce this timeframe of IRT and radioisotope production. This study, termed accelerated-IRT, focuses on identifying gaps and leveraging U.S.-based RTRs and material testing capabilities, leveraging the preliminary evaluation and qualification of selected RTRs to provide a generic as well as specific-case solution paths forward, ensuring adherence to stringent regulatory standards. Furthermore, IRT and radioisotope production utilizing qualified RTRs necessarily includes modeling and simulation to support the design (i.e. neutronics, thermal, and structural aspects) and manufacturing of irradiation test specimens, vehicles, capsules, apparatuses, and flow loops. In addition, IRT can be improved by applying advanced manufacturing techniques and in-pile sensors and instrumentation, as discussed in this study.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Mechanistic Insights into Oxygen Reduction Reaction on Metal Cathode Over BaZrO 3 -Based Electrolyte under Moist Atmosphere: Interfacial Interactions and Reaction Pathways

The oxygen reduction reaction (ORR) is a critical process that often governs the overall performance of electrochemical systems such as proton conducting solid oxide fuel cells. Despite its significance, the current understanding about the ORR, especially when it involves H 2 O is still limited. In this study, the proton involved ORR (PI-ORR) on metal cathode (e.g., Pt) over BaZrO 3 (BZO) electrolyte is investigated using density functional theory (DFT) under moist atmosphere. Two scenarios are considered: one at relatively high temperature (900 K) in the presence of oxygen vacancy in BZO substrate and one at relatively low temperature (700 K) without oxygen vacancy. We systematically explored oxygen vacancy effects on adsorption sites and proton transfer pathways, calculated energy profiles and Gibbs free energies for elementary steps along the O 2 dissociated and the O 2 concerted reaction pathways. We also evaluated H 2 O impacts on intermediate oxygen species (*O and *OH) through Ab Initio molecular dynamics. These analyses revealed pathway-dependent reaction mechanisms and hydration effects at triple-phase boundary, advancing fundamental understanding of PI-ORR in metal cathode/Ba-based electrolyte systems for energy applications.

08 - HYDROGEN↗

Robustness and printed sensor qualification

A limiting factor of additive manufactured (AM) sensors for in-pile applications is the development of appropriate interconnection and packaging strategies that can maintain reliable performance in extreme environments. Failure mechanisms in these harsh conditions could include, but not limited to, materials interaction (i.e., intermetallic formation) and coefficient of thermal expansion (CTE) mismatch between the individual components of the sensors. To mitigate premature failure and enable the successful sustained operation of AM sensors, non-destructive qualification tests are used as an intermediate process control step used for verifying robustness and reliability of the sensor before they are deployed. A materials system of interest is the use of barium strontium titanium oxide (BST) films on stainless steel 316L (SS316L) substrate. Due to BST’s high dielectric constant and tunable dielectric properties, there is an interest for its application as an insulation/encapsulation layer for capacitive strain gauges when printed on structural materials. Previous work on the BST/SS316L material system, however, showed that the BST cracks when exposed to temperatures up to 600 °C due to CTE mismatch between the printed BST film and the metallic substrate. When comparing different fabrication techniques, less surface cracking was observed in the samples that deposited thinner (i.e., 2-20 μm) than samples that were thicker (i.e., 135 µm – 300 µm). The objective of this report is to establish a qualification process that will determine and address any challenges (i.e., mechanical failure of thick prints) of the AM sensor prior to its application in experimental tests. To demonstrate the qualification process in this report, laser spallation and uniaxial tensile tests using dynamic and quasi-static loading, respectively, will be discussed.

36 - MATERIALS SCIENCE↗

NSUF RTE completion report for 23-4780: Microstructural Defect Induced Thermal Conductivity Reduction in Uranium Nitride and Thorium Nitride

Uranium nitride (UN) is known to have a higher thermal conductivity than traditional oxide fuels, which could lead to a more efficient energy transport and lower local temperature during its lifetime. But the thermal transport performance of UN in extreme environments has not been systematic studied. This study investigated the irradiation induced microstructural defects in UN and the impacts on thermal conductivity. The samples were produced by spark plasma sintering at University of Texas-San Antonio (UTSA), Los Alamos National Laboratory (LANL), and Idaho National Laboratory (INL). Thermal conductivity of UN before and after 2MeV proton irradiation were measured by using laser metrology at INL in a temperature range of 77-295K. Thermal conductivity measurements in this wide, cryogenic temperature range is critical to understand the phonon scattering mechanisms between the thermal energy carrier, phonons, and different types of irradiation-induced defects. In order to ensure the measurements were conducted in the same grains and minimize the impact of the local heterogeneities, the measurement locations were highlighted by fiducial marks using the focused ion beam (FIB) with grain orientation identified using the electron backscatter diffraction (EBSD) at the Center of Advanced Energy Studies (CAES). Irradiation experiment was conducted at the Ion Beam Laboratory at Texas A&M University (TAMU). A total of 6 samples were irradiated with different irradiation doses and temperatures. After irradiation, the microstructure was characterized by using Transmission Electron Microscope (TEM) at CAES (also in the FIB marks).

36 - MATERIALS SCIENCE↗

Surrogate Model Integration with MOOSE XFEM for Creep Crack Growth

Ferritic-martensitic steels are key structural materials for advanced reactors but experience time-dependent deformation and damage under prolonged high temperature and irradiation, leading to creep-driven crack initiation and growth. High-fidelity models—crystal plasticity with irradiation mechanisms, phase-field for microstructural evolution, and continuum-damage viscoplasticity—capture the underlying physics but are too computationally intensive for broad design-space exploration and uncertainty quantification. This milestone advances a scalable alternative by integrating a microstructure-sensitive surrogate creep model into the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element framework and extending it to fracture via the extended finite element method (XFEM). The surrogate model, developed with collaborators at Sandia and Los Alamos National Laboratories, maps relevant microstructural descriptors to the viscoplastic response of HT9. We embed this surrogate within a coupled deformation-damage workflow in MOOSE/XFEM to simulate creep-driven crack initiation and propagation. Implementation enhancements include updates to the material interface, a plastic correction phase involving microstructure evolution, and fracture criteria to ensure numerical robustness and compatibility with the surrogate structure. Demonstrations on canonical creep benchmarks spanning uniaxial and multiaxial states show that the surrogate reproduces key trends of high-fidelity models while substantially reducing computational cost. The resulting capability bridges physics fidelity and performance, providing a practical path to a predictive, microstructure-aware assessment of creep and fracture in reactor materials.

36 - MATERIALS SCIENCE↗

Demonstration of the surveillance test article for an advanced reactor surveillance test program

Operational environments in generation IV reactors involve corrosive and irradiative conditions at elevated temperatures. Typical reactor operations consist of transients which impose cyclic loads on reactor components. These cyclic loads, combined with corrosive and irradiative environments, result in synergistic degradation of component materials. However, limited data exists on the coupled damage effects on materials for reactor environments. While the surrogate material surveillance concept has been used in light water reactors to assess irradiation damage, existing material surveillance technologies are not suitable for in-situ monitoring of coupled material degradation. The materials surveillance program focuses on material degradation management and the estimation of remaining life of reactor components through surveillance test articles. This paper presents the design and analysis methodology of a bi-metal surveillance test article, which uses difference in thermal expansion coefficient between two metals to induce in-situ cyclic loads. This report presents the work conducted in FY 25, to test the surveillance test article in air and salt environments. These test specimens were evaluated after thermal cycle exposure and remaining life is measured through creep test.

36 - MATERIALS SCIENCE↗

Bayesian Calibration of Nuclear Graphite Property Models Accounting for Model Inadequacy and Impacts on Component Performance

Nuclear-grade structural graphite is extensively utilized in the core designs of various advanced nuclear reactors. In the reactor environment, graphite is subjected to prolonged exposure to extreme conditions, including high temperatures, radiation, and potentially molten salt and oxygen. Such exposure can induce several degradation mechanisms in graphite, including nonuniform volumetric strains caused by irradiation and thermal expansion, leading to stresses that may compromise the performance of graphite components. Assessing component integrity requires accurate models of graphite's thermomechanical response. This report documents the Bayesian calibration of thermomechanical properties for nuclear-grade graphite and their application to graphite component modeling and simulation using the Grizzly code. As part of this work, uncertainty-quantified models were developed for the elastic modulus, coefficient of thermal expansion, irradiation-induced dimensional change, and irradiation-induced creep for graphite grades IG-110, NBG-18, NBG-17, PCEA, and 2114. Using a hierarchical Bayesian approach, multiple experimental data sources were combined to develop Gaussian process models for the properties. Using the Kennedy O'Hagan framework, the uncertainties due to inadequacies in the model and the inherent spread in the experimental data were quantified for three different models. These uncertainty-quantified models, with a model-form correction, were subsequently applied to a coupled-physics simulation of representative graphite components, revealing that the uncertainties have a large impact on the components' deformation.

36 - MATERIALS SCIENCE↗

Mesoscale Modeling for Restructuring and Fragmentation in High Burnup UO 2

This report summarizes the mesoscale modeling conducted in fiscal year 2025 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, focusing on the microstructural evolution and restructuring in high burnup UO 2 nuclear fuel and its impact on fuel fragmentation. We developed a pioneering phase-field model to simulate restructuring behavior across different regions of high burnup fuel, including the dark zone and rim region. A grand-potential-based phase-field model is employed to concurrently evaluate subgrain formation and the growth of fission gas bubbles within the fuel. An energy-based subgrain formation criterion was introduced to simulate the restructuring process. The effects of temperature and burnup rate were studied to capture how each of these parameters influences the characteristics of the restructured fuel. Subgrain formation was observed to initiate around existing fission gas bubbles and proceed toward triple junctions, grain boundaries, and grain interiors. Under a given subgrain formation rate, the rate of restructuring increases with rising fuel temperature. The restructuring occurs faster with higher burnup rate. A restructuring bias was observed within the microstructure, due to the variation in defect accumulation when comparing different grains. Microstructures corresponding to the dark zone and rim region can be obtained by parameterizing the model with the appropriate defect production rate, as determined based on the burnup rate and temperature. The predicted microstructures are consistent with experimental observations of the restructured regions. Based on the mesoscale simulations, a mechanistic model for restructuring and grain size evolution was implemented in BISON. Thus, this work provides a first-of-its-kind restructuring model for different regions of high-burnup fuel to BISON. It was shown that the model predicts appropriate grain size evolution along fuel radius as those observed in experiments. This model enables BISON to predict the effect of restructuring on the fission gas release. Finally, the phase-field fracture simulation with dark zone specific microstructures were presented to provide the fragmentation criteria for the dark zone. This work introduces a first-of-its-kind restructuring model for high burnup fuel, significantly enhancing BISON's predictive capabilities.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Implementing Fuel Cladding Bonding and Assessing its Impact on Axial Gas Communication

Fuel rods irradiated in light-water reactors to burnup values above 45 MWd/kgU are subject to the formation of a chemical and mechanical bond between the fuel and cladding upon gap closure. The formation of the bond subsequently inhibits the ability of fission gases released from the fuel to flow freely to the plenum of the rod. The flowing of gases within fuel rods is referred to as axial gas communication. During transients, such as loss of coolant accidents, the bond may influence cladding deformation prior to breaking. Upon bond breakage, gases are able to more freely communicate to the lower pressure regions of the rod. The impact of bonding on gas communication and the ballooning behavior of the cladding during a loss of coolant accident is of interest to the nuclear industry in support of burnup extension for the existing light-water reactor fleet. In this report, a model to capture the effects of fuel cladding bonding in the BISON fuel performance code is presented. The theory of the model along with implementation testing is provided. A summary of a previously developed axial gas communication is given to set the stage for how the two models may be coupled together. A full-length pressurized-water reactor fuel rod demonstration is highlighted to evaluate the impact of including bonding on axial gas communication calculations using a preliminary coupling methodology. An overview of the next steps regarding the modeling of bonding, axial gas communication, and a more tightly coupled framework is also provided.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Towards Thermomechanical Processing of Alloy 709: Progress in Defining High-Temperature Deformation-Recrystallization "Space"

The Advanced Reactor Technologies (ART) Program has established a multi-year plan to develop Alloy 709 advanced stainless steel, generate the data package and develop material-specific design parameters in qualifying it as a new structural material for Class A construction in the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code, Section III, Division 5, High Temperature Reactors (ASME 2025). In collaboration with material vendors, the Advanced Materials Development activities under ART have successfully scaled the Alloy 709 plate form production from a laboratory heat of 500 pounds to commercial heats totaling 133,000 pounds of Alloy 709 plate fabricated from three heats. The goal of the overall Alloy 709 development program is to establish the necessary microstructural and mechanical properties relationship for Alloy 709 to ultimately develop fabrication parameters for other product forms such as bars, pipes, and forgings using the available ART Alloy 709 materials. This study will enable its deployment in the industry as an advanced construction material for high-temperature components. The objective of this Alloy 709 development work in FY 2025 is to experimentally determine the high-temperature deformation-recrystallization response of the Alloy 709 heats and to experimentally generate true stress-true strain data for Alloy 709 using the available commercial heat plate materials. Integral to this work is the previous characterization of the as-rolled materials and the determination of an effective solution-annealing process, which was reported in Y. Wang et al., 2023, and the evaluation of the effect of controlled cooling on the resultant precipitation in these commercial heats. This report summarizes and builds on the results of the previous reports to assess the high-temperature deformation behavior as a function of deformation temperature, strain and strain rate using commercial Alloy 709 heat 58776-3RB fabricated by G. O. Carlson and heat 529900-02 fabricated by Allegheny Technologies Incorporated (ATI) Specialty Rolled Products.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Alloy 625 Qualification Pathway for ASME Section III Division 5 Class A construction

The American Society of Mechanical Engineers Boiler and Pressure Vessel Code Section III Division 5 provides construction and inspection rules to ensure the safety of nuclear components operating at elevated temperatures, defined as those operating above 700°F (370°C) or 800°F (425°C), depending on the material type. At present, there are six materials approved for Class A (high safety significance) component construction under ASME BPVC Section III Division 5. Out of these six materials, five materials are steels or iron-based alloys and one material, Alloy 617, is a nickel alloy. Nickel alloys are stronger than steels; however, Alloy 617 consists of 10-15% cobalt, and activation is a concern under irradiation. Therefore, there is a need to qualify new nickel alloy with lower cobalt content. Alloy 625 is one candidate which has similar mechanical properties at elevated temperature compared to Alloy 617 and has a maximum of 1% cobalt. Although Alloy 625 material properties have been developed in the past to support allowable stress development under ASME Section II, new test results would be needed to qualify this material for elevated temperature component construction under ASME Section III Division 5. The purpose of this report is to describe a path towards developing a Nuclear Code Case to qualify Alloy 625 (UNS N06625; Grade 1 and Grade 2) for elevated temperature nuclear use in accordance with the ASME BPVC rules. This report reviews the existing database on Alloy 625, presents proposed test campaign, and discusses potential paths for accelerating the accelerated material qualification process.

36 - MATERIALS SCIENCE↗