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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Re-investigation of high-temperature phase equilibria in Fe-rich Sm–Fe–Ti alloys

Recently renewed attempts to develop high-performance rare-earth-lean permanent magnets based on the Sm(Fe,Ti) 12 compound have drawn attention to the limited knowledge about the high-temperature phase equilibria in the Sm–Fe–Ti system. Experimental investigation of equilibrated alloys with electron probe microanalysis, X-ray diffraction and thermomagnetic analysis revealed several inaccuracies in the currently accepted phase relations at 1000°C and allowed for a revision of the Fe-rich corner of the Sm–Fe–Ti phase diagram. The Sm(Fe,Ti) 12 and Sm 3 (Fe,Ti) 29 phases were found to have more extended Ti ranges of 5.1–9.7 at% and 2.8–6.9 at%, respectively. With increasing of the Ti content, the Curie temperature of the Sm(Fe,Ti) 12 remains nearly constant at 306–312°C, whereas that of the Sm 3 (Fe,Ti) 29 increases from 188°C to 207°C. The low-titanium Sm 3 (Fe,Ti) 29 phase equilibrates not only with the Sm(Fe,Ti) 12 and Sm2(Fe,Ti) 17 phases, but also with (α-Fe) solid solution. Newly demonstrated equilibrium between Sm 2 (Fe,Ti) 17 and TiFe 2 phases makes impossible the earlier reported equilibrium between the Sm 3 (Fe,Ti) 29 and Sm(Fe,Ti) 11 phases. Because of an invariant reaction at 1000 °C, the revised phase diagram also features a class II four-phase equilibrium Sm 3 (Fe,Ti) 29 + TiFe 2 + Sm(Fe,Ti) 12 + Sm 2 (Fe,Ti) 17 . Peritectic decomposition of the Sm(Fe,Ti) 11 phase, which occurs either at 1075°C or at 1087°C, was found to have among its products the Sm(Fe,Ti) 12 phase. Although no such equilibration was attempted, it must be possible to obtain above 1087°C a two-phase state composed of the Sm(Fe,Ti) 12 phase and a liquid – which is important for manufacturing of the Sm(Fe,Ti) 12 - based permanent magnets via the liquid-phase sintering.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Assessment of binary eutectic Ni alloys for high-temperature applications via laser remelting

It has been recently demonstrated that eutectic alloys processed by additive manufacturing have excellent high-temperature mechanical properties. We suggest that nickel-base eutectic alloys may enable new combinations of structural and functional properties. To this end, we investigate the processability, microstructure, and thermal stability of five, binary near-eutectic Ni-X (X = B, Ce, La, Y, and Zr) alloys processed via surface laser-remelting. The microstructure of all alloys contain a two-phase lamellar eutectic microstructure consisting of γ-Ni and intermetallic phases; this microstructure is significantly finer (100–200 nm lamellar spacing) in the laser-remelted alloys than in the cast substrate (0.5–1.0 µm lamellar spacing). The microhardness of the laser-remelted alloys (550–770 HV) is 35–50% higher than that of the cast alloys (370–570 HV) due to this finer eutectic spacing. An anomalous eutectic microstructure appears at the meltpool boundaries, containing globular and lamellar γ-Ni phases. The alloys contain a high volume fraction (>50 vol%) of intermetallic phase which forms a continuous network, causing brittleness. Following laser-remelting trials, the alloys showed a high density of solid-state cracks, except for the Ni-Zr alloy which processed well. During thermal exposure at 700 and 900°C for up to 500 h, the eutectic microstructure coarsens. Coarsening occurs heterogeneously and initiates at the meltpool boundaries. This process occurs more slowly in the Ni-Zr and Ni-Y alloys, and more rapidly in the remaining alloys, resulting in greater microhardness retention in the Ni-Zr and Ni-Y alloys following thermal exposure at 700°C. Thus, among the five alloys, the Ni-Zr system exhibits a good combination of high-temperature mechanical properties and processability. Here, we conclude with recommendations for future work on designing additively manufactured alloys based on these eutectic Ni systems.

Additive manufacturing↗
DOE OSTI2021

The u 3 si 2 -H system

U 3 Si 2 is of interest to the nuclear industry as a candidate fuel material due to its high uranium density and high thermal conductivity. However, it has been observed to react with hydrogen, resulting in material decrepitation. As a result, it is important to understand the thermodynamics of the U 3 Si 2 -H system. In this study, the thermodynamics of the hydrogen absorption reaction of USi were determined experimentally using Sievert’s gas absorption and related to crystallographic evolution with hydrogen content using X-ray diffraction. Experimentally-determined thermodynamic parameters were compared with results from density functional theory modeling. Results from this study were also compared with those determined in previous work. Sievert’s gas absorption results were used to develop the pressure-composition-temperature (PCT) curves of the U 3 Si 2 -H system. It was found that the hydride phase exhibited a maximum stoichiometry between U 3 Si 2 H 1.8 and U 3 Si 2 H 2 . The two-phase region for hydride formation from U 3 Si 2 exhibited a miscibility gap with a critical temperature between 623 and 673 K, as calculated from the PCT curves. Analysis of the PCT curves also showed that both the enthalpy and entropy of the hydrogen absorption reaction increased with hydrogen content but were lower than the values for uranium trihydride formation from uranium metal. The enthalpy of reaction for hydrogen absorption was calculated to range between -86.9 and -94.8 kJ mol -1 , while the entropy of reaction was calculated to range between 101.9 and 138.8 J mol -1 K -1 . Furthermore, DFT modeling of the thermoydnamic stability of the USi hydride phases yielded a decomposition temperature of U 3 Si 2 H 2 of approximately 600 K, which was consistent with the experimental results. Similarly, the DFT-calculated enthalpy and entropy of reaction to form USiH were determined to be -106.5kJ mol and 121.8J mol -1 K -1 , respectively, which were both in close agreement with the experimentally-determined values.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Flow maldistribution in plate heat exchangers – Impact, analysis, and solutions

Plate heat exchangers are commonly used in various industrial applications, such as refrigeration, air conditioning, heat pumps, powerplants, and chemical industries. Plate heat exchangers are well known for their superior heat transfer performance, compactness, and low refrigerant charge. Despite offering several advantages, they suffer from flow maldistribution issues. The flow maldistribution can deteriorate both the heat transfer and pressure drop performance, ultimately resulting in a lower system efficiency where plate heat exchangers are deployed. The flow maldistribution issues become more pronounced when the heat exchanger size is relatively large and the number of plates is higher, limiting the deployment of plate heat exchangers in larger industrial systems. Consequently, analyzing and understanding the flow maldistribution behavior in plate heat exchangers and finding ways to mitigate flow maldistribution related issues become essential topics of interest. Further, this review aims to address the effect of flow maldistribution on plate heat exchanger characteristics. First, the experimental and numerical works on flow maldistribution under single-phase and two-phase conditions are detailed. Subsequently, the end-channel and end-plate effects are discussed. Then, the methods to mitigate flow maldistribution in plate heat exchangers are outlined. Finally, based on a thorough literature survey and industrial requirements, future research directions are recommended.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Anti-Pdc1p Nanobody as a Genetically Encoded Inhibitor of Ethanol Production Enables Dual Transcriptional and Post-translational Controls of Yeast Fermentations

Microbial fermentation provides a sustainable method of producing valuable chemicals. Adding dynamic control to fermentations can significantly improve titers, but most systems rely on transcriptional controls of metabolic enzymes, leaving existing intracellular enzymes unregulated. This limits the ability of transcriptional controls to switch off metabolic pathways, especially when metabolic enzymes have long half-lives. We developed a two-layer transcriptional/post-translational control system for yeast fermentations. Specifically, the system uses blue light to transcriptionally activate the major pyruvate decarboxylase PDC1, required for cell growth and concomitant ethanol production. Switching to darkness transcriptionally inactivates PDC1 and instead activates the anti-Pdc1p nanobody, NbJRI, to act as a genetically encoded inhibitor of Pdc1p accumulated during the growth phase. This dual transcriptional/post-translational control improves the production of 2,3-BDO and citramalate by up to 100 and 92% compared to using transcriptional controls alone in dynamic two-phase fermentations. Furthermore, this study establishes the NbJRI nanobody as an effective genetically encoded inhibitor of Pdc1p that can enhance the production of pyruvate-derived chemicals.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

The behavior of methane–water mixtures under elevated pressures from simulations using many-body potentials

Non-polarizable empirical potentials have been proven to be incapable of capturing the mixing of methane–water mixtures at elevated pressures. Although density functional theory-based ab initio simulations may circumvent this discrepancy, they are limited in terms of the relevant time and length scales associated with mixing phenomena. Here, we show that the many-body MB-nrg potential, designed to reproduce methane–water interactions with coupled cluster accuracy, successfully captures this phenomenon up to 3 GPa and 500 K with varying methane concentrations. Two-phase simulations and long time scales that are required to fully capture the mixing, affordable due to the speed and accuracy of the MBX software, are assessed. Constructing the methane–water equation of state across the phase diagram shows that the stable mixtures are denser than the sum of their parts at a given pressure and temperature. As a result, we find that many-body polarization plays a central role, enhancing the induced dipole moments of methane by 0.20 D during mixing under pressure. Overall, the mixed system adopts a denser state, which involves a significant enthalpic driving force as elucidated by a systematic many-body energy decomposition analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Calculating adsorption isotherms using the two-phase thermodynamic method and molecular dynamics simulations

We describe the calculation of adsorption isotherms from molecular dynamics simulations based on the two-phase thermodynamic (2PT) model. The 2PT model developed for bulk fluid phases treats the gas-like components as hard spheres (HSs), which correctly recovers the limiting behaviors of unconfined fluids. We showed that this treatment, however, does not always lead to the correct zero-loading behavior in strongly confining systems. For methane adsorption into zeolite MFI, the HS reference state underestimates entropy by up to 20% at low loadings and leads to an order-of-magnitude increase in the adsorption onset pressure. To fix these issues, we propose the use of ideal adsorbed gas (IAG) as the gas reference model, the properties of which can be computed using the Widom insertion method on an empty adsorbent. We further describe three routes to compute adsorption isotherms from the Helmholtz free energy at different loadings. Comparing against established Monte Carlo (MC) methods, we found that the adsorption isotherms obtained using the IAG reference state agrees to within 40%, which corresponds to deviations of <5% in adsorption free energy. The isotherms calculated using the HS reference state underestimate the adsorption uptake at low to medium loadings in strongly confining systems, but its accuracy improves at higher loadings and as the pore size increases relative to the sorbate diameter. The methods described here provide an alternative approach for computing adsorption isotherms when MC simulations in an open ensemble are undesirable and enable a direct comparison of computed adsorption thermodynamics with experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Mechanical theory of nonequilibrium coexistence and motility-induced phase separation

Nonequilibrium phase transitions are routinely observed in both natural and synthetic systems. The ubiquity of these transitions highlights the conspicuous absence of a general theory of phase coexistence that is broadly applicable to both nonequilibrium and equilibrium systems. Here, in this study, we present a general mechanical theory for phase separation rooted in ideas explored nearly a half-century ago in the study of inhomogeneous fluids. The core idea is that the mechanical forces within the interface separating two coexisting phases uniquely determine coexistence criteria, regardless of whether a system is in equilibrium or not. We demonstrate the power and utility of this theory by applying it to active Brownian particles, predicting a quantitative phase diagram for motility-induced phase separation in both two and three dimensions. This formulation additionally allows for the prediction of novel interfacial phenomena, such as an increasing interface width while moving deeper into the two-phase region, a uniquely nonequilibrium effect confirmed by computer simulations. The self-consistent determination of bulk phase behavior and interfacial phenomena offered by this mechanical perspective provide a concrete path forward toward a general theory for nonequilibrium phase transitions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Implementation of a Drift Flux Model into SAM with Development of a Verification and Validation Test Suite for Modeling of Noncondensable Gas Mixtures

The advanced thermal-hydraulic system code, System Analysis Module (SAM), was originally developed for the modeling of single-phase flow in advanced reactors. It has since been expanded to include a four-equation drift flux model for the modeling of two-phase flows containing a noncondensable gas. The model was expanded to support the modeling of molten salt reactor (MSR) designs in which the fuel is directly dissolved in the circulating coolant. These designs have shown that circulating gas bubbles can play an important role in the management of fission products and the operational behavior of the reactor. A drift flux model was implemented to more accurately capture the localized behavior of the void in the core and its impact on the mass transfer of fission products. A thorough assessment of the new model was performed by developing a verification and validation test suite. Verification problems were designed to test all major terms in the new governing equations. The new model converged to the correct solution at the expected order of accuracy for all verification cases. The validation cases included a wide range of flow and void conditions in different pipe geometries. Although higher void experiments show a slight underprediction of void by the drift flux model, experiments that aim to reproduce Molten Salt Reactor Experiment (MSRE) experimental conditions show good agreement with the model. The gas transport model was activated for a SAM model of the MSRE to demonstrate that it can be used in a more complex model. Finally, this gas transport model will be used along with an interfacial area transport equation being implemented in SAM for the prediction of mass transport behavior in MSR conditions.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

A high-dimensional neural network potential for molecular dynamics simulations of condensed phase nickel and phase transitions

A high-dimensional neural network interatomic potential was developed and used in molecular dynamics simulations of condensed phase Ni and Ni systems with liquid–solid phase coexistence. The reference data set was generated by sampling the potential energy surface over a broad temperature-pressure domain using ab initio MD simulations to train a unified potential. Excellent agreement was achieved between bulk face-centered cubic nickel thermal expansion simulations and relevant experimental data. The same potential also yields accurate structures and diffusivities in the liquid state. The phase transition between liquid and solid phases was simulated using the two-phase interface method. The predicted melting point temperature is within a few kelvins of the literature value. Here, the general methodology could be applied to describe crystals with much more complex phase behaviors.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Three and Two Phase Rotating Field Inductive Couplers for Wireless Power Transfer with One Phase per Layer Windings

Multiphase inductive wireless charging coils have been proposed recently to improve coupler surface power density, reduce component stress and size, and provide near-constant power delivery to charge mobile electric systems. Several aspects for the fundamental characterization of multiphase coils are explored up to six phases including approximate mutual inductance with size and turn variation, induced voltage, and output power estimation. The relative component stress and size of passive components for resonant operation are compared between the multiphase variants. A combination of an experimentally validated 3D electromagnetic finite element analysis (FEA) and power electronic co-simulations are used to validate the estimated quantities approximated with a mixture of analytical equations and an artificial neural network model for mutual inductance. A novel three-phase transmitter, two-phase receiver coil pair is also proposed for electric vehicle charging to reduce the number of connections and compensation complexity on the vehicle-side with improved power output compared to a two-phase configuration.

Lewis, Donovin D. [University of Kentucky]↗
DOE OSTI2023

Understanding the Effect of Electrochemical Properties and Microstructure on the Microgalvanic Corrosion of Mg Alloys via Phase-Field Simulations

In this work, we apply a phase-field model to gain insights into the corrosion behavior of Mg alloys. Specifically, we study the effect of electrochemical properties of the materials and their environment and the spatial distribution of second phases in a magnesium alloy. To this end, we perform sensitivity analyses in which we separately vary the exchange current density and corrosion potential of the second phase, as well as the electrolyte conductivity. We describe the effects of these parameters on the corrosion current and the resulting corrosion-front morphology. We also confirm that the ratio between the Wagner length, calculated for the anodic phase, and the initial width of the anodic domain is a good predictor of the morphological characteristic of the corroding surface. In addition, we examine the effect of the microstructure on the corrosion behavior in both 2D and 3D systems by varying the shape, size, and distribution of the second-phase regions. Our findings provide insights into the influence of the two-phase microstructure on the corrosion behavior in a magnesium alloy.

Electrochemistry↗
DOE OSTI2025

Data for "Anti-Pdc1p Nanobody as a Genetically Encoded Inhibitor of Ethanol Production Enables Dual Transcriptional and Post-translational Controls of Yeast Fermentations"

Microbial fermentation provides a sustainable method of producing valuable chemicals. Adding dynamic control to fermentations can significantly improve titers, but most systems rely on transcriptional controls of metabolic enzymes, leaving existing intracellular enzymes unregulated. This limits the ability of transcriptional controls to switch off metabolic pathways, especially when metabolic enzymes have long half-lives. We developed a two-layer transcriptional/post-translational control system for yeast fermentations. Specifically, the system uses blue light to transcriptionally activate the major pyruvate decarboxylase PDC1 , required for cell growth and concomitant ethanol production. Switching to darkness transcriptionally inactivates PDC1 and instead activates the anti-Pdc1p nanobody, NbJRI, to act as a genetically encoded inhibitor of Pdc1p accumulated during the growth phase. This dual transcriptional/post-translational control improves the production of 2,3-BDO and citramalate by up to 100 and 92% compared to using transcriptional controls alone in dynamic two-phase fermentations. This study establishes the NbJRI nanobody as an effective genetically encoded inhibitor of Pdc1p that can enhance the production of pyruvate-derived chemicals.

metabolic engineering↗
DOE OSTI2023

Parametric and Sensitivity Analysis of a Steam Generator Model Using Python and Machine-Learning Tools

For this study, we used Python and machine-learning tools to perform a comprehensive parametric and sensitivity analysis on a steam generator (SG) model. (The Python model was based on a previously completed MATLAB framework for the Holtec SMR-160 SG.) We investigated the influence of various input parameters (e.g., heat transfer coefficient [HTC], Nusselt number, and heat exchanger effectiveness) on the system’s output. With machine-learning tools such as the Risk Analysis Virtual Environment (RAVEN), which was developed at Idaho National Laboratory, we were then able to perform an automated analysis of the SG inputs’ effect on the HTC. The analysis results give valuable insights into the performance and optimization of SG systems. We found the inlet mass flow rate (MFR) to have the greatest impact on the HTC, followed closely by the inlet temperature, and then pressure. Shifting of the input parameters causes the location of the maximum HTC along the SG length to change incrementally. The cold leg (CL) MFR was also found to impact the HTC magnitude as well as the location of the maximum HTC. At between 0.4–0.9 of the total SG length, the input parameters experience maximum impact on the HTC, leading us to suggest that sensors be efficiently placed on the SG so as to closely and effectively monitor thermal-hydraulic properties during reactor operation. We also found that the sensitivity data calculated manually agrees with the RAVEN – based data, confirming the same range of maximum sensitivity. However, the RAVEN-based analysis showed that cold leg pressure and hot leg temperature have a greater impact on the heat transfer coefficient than the mass flow rate, implying that a manual sensitivity study taking only two samples is not accurate.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

FY-25 Progress on Computational Modeling of the Water Based NSTF

This report summarizes the system level modeling using RELAP5-3D of the Natural Convection Shutdown Heat Removal Test Facility (NSTF) completed in FY25. This year’s work focuses on a new tank configuration where the inlet of the tank was lowered in elevation by 45”. The stability boundaries of the NSTF are thoroughly studied and stability maps are constructed based on the stability and the oscillation patterns of the system. Five distinct operational modes are identified, namely single-phase liquid, uniform double peak oscillations, uniform sinusoidal oscillations, stable two-phase flow, and non-uniform oscillations. Next, the riser inlet throttling case of experimental test Run-104 is simulated with the RELAP5 model where good agreement is obtained between the model and the experimental data. The simulation also highlights the effects of backflow of water from the tank to the upper region of the chimney. Additionally, the decay heat removal test of Run-99 is simulated with the RELAP5 model. Comparison is carried out between this run and a similar run with the mid-tank inlet of Run-74 performed in FY22. With the lower tank inlet, the RELAP5 model is able to predict the experimental data more accurately than the previous mid tank inlet configuration. The discrepancy in model prediction accuracy highlights the non-symmetrical spatial effects in the tank that would otherwise be more easily captured with higher fidelity models. Lastly, two exploratory studies are conducted to investigate the behaviors of the NSTF when 1) heating is provided to the downcomer and 2) a bypass channel is added between the horizontal chimney section to the downcomer.

42 ENGINEERING↗
DOE OSTI2026

SULI Report - Development of a Molten Salt Circulation Loop for in-situ Spectroscopy

This project supports the development of real time optical monitoring capabilities for molten salt reactor (MSR) environments by designing, testing, and refining a molten salt circulation loop suitable for combined laser induced breakdown spectroscopy (LIBS) and ultraviolet visible (UV Vis) absorption measurements. Online spectroscopic monitoring is increasingly important for nuclear safeguards, corrosion tracking, and material accountancy, yet MSR process fluids present substantial challenges due to their chemical complexity and hazards such as high temperatures and radiation. To address these needs, this work focuses on Phase I, the development of a room temperature aqueous circulation loop that serves as a surrogate platform for evaluating flow behavior, optical access, and component performance prior to high temperature salt operation. Initial testing identified several practical issues—including leaks, obstructions, and two-phase flow through the absorption cell—that were systematically resolved through hardware replacement, flow path redesign, and venturi pressure optimization. Relocating the flow cell upstream of the primary venturi enabled periods of stable single-phase flow, demonstrating the feasibility of integrating optical diagnostics into a circulation system. The results of Phase I provide essential design insight for Phase II, which will incorporate furnace compatible materials and LiCl KCl eutectic salt. Completion of the molten salt system will deliver a reusable testbed for evaluating multimodal spectroscopic techniques, advancing nondestructive, real time monitoring tools for future MSR and nuclear fuel cycle applications.

98 - NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL↗
DOE OSTI2025

Derivation of A Representative Elementary Volume (REV) for Upscaled Two-Phase Flow in Porous Media

Relative permeability plays an important role in the upscaling of multiphase flow in porous media from the pore scale to the Darcy scale. The entire concept of relative permeability is contingent on the existence of a representative elementary volume (REV). As we move to smaller samples to measure relative permeability, such as with digital core analysis, the concept of a classical REV has become increasingly unlikely when using the conventional approach to defining a representative volume. The “‘conventional”’ understanding of an REV is that a large enough volume must be considered such that spatial variability averages out. In digital rock methods, such as pore-scale simulations based on micro-computed tomography (CT) images, the domain size is typically 2 to 4 mm. This is approximately the length scale of a single-phase flow REV using the classic REV approach. However, the single-phase perspective does not consider the complex dynamics and fluctuations often observed in multiphase flow systems, even at centimeter-scale experiments and/or simulations. A fundamental question is, therefore, whether the domain size commonly used in digital rock simulations can provide a consistent energy budget such that the concept of relative permeability exists. Based on first principles, relative permeability accounts for the rate of energy dissipated in a stationary process. If the dynamics are fluctuating, the energy dissipated can vary but will average out over a long enough timescale. The key to determining the validity of the relative permeability is the timescale of the measurement, not the spatial scale. The conventional REV theory assumes that spatial, temporal, and ensemble averages are equivalent in an ergodic system, but it does not provide a way to test this assumption. We provide a formal way to identify the timescale where the relative permeability accurately captures energy dissipation as a way to validate relative permeability measurements and quantitatively assess their accuracy. This result will be tested for a practical SCAL test, determining how long a flow experiment needs to be run to accurately characterize the rate of energy dissipation by the flow. The outcome will be a best practice guide for the determination of relative permeability from core-scale experiments and/or digital core simulations that ensure the energy budget is fully accounted for in the relative permeability coefficient.

Mcclure, James [Virginia Tech, Blacksburg]↗
DOE OSTI2022

A Modeling and Neutron Diffraction Study of the High Temperature Properties of Sub-Stoichiometric Yttrium Hydride for Novel Moderator Applications

Low-enriched-uranium (LEU) reactor systems utilize moderators to improve neutron economy. Solid yttrium hydride is one of the primary moderator candidates for high-temperature (>700 °C) nuclear reactor applications. This is due to its ability to retain hydrogen at elevated temperatures compared to other metal hydrides. For reactor modeling purposes, both neutronic and thermos-mechanical modeling, several high-temperature properties for sub-stoichiometric yttrium hydride (YH2−x) are needed. In this paper, we present an atomistics and a neutron diffraction study of the high-temperature properties of Y and YH2−x. Specifically, we focus on the thermal lattice expansion effects in yttrium metal and yttrium hydride, which also govern bulk thermal expansion. Previously reported physical and mechanical properties for sub-stoichiometric yttrium hydride at ambient conditions are expanded using lattice dynamics to take into account high-temperature effects. Accordingly, an array of newly generated properties is presented that enables high-fidelity neutronics, and thermomechanical modeling. These properties include various elastic moduli, thermal expansion parameters for yttrium and yttrium hydride, and single-phase (YH2−x) and two-phase (Y + YH2−x) density as a function of stoichiometry and density.

36 MATERIALS SCIENCE↗