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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Materials property changes in ETU-10 graphite due to neutron irradiation at elevated temperatures

Graphite grade ETU-10, from IBIDEN Co., Ltd. Has been irradiated in the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory (ORNL). The irradiation program was developed to provide a preliminary study the irradiation-induced property changes to the dimensions/volume, elastic properties, strength, electrical resistivity, coefficient of thermal expansion, and thermal diffusivity/conductivity over a range of temperatures and neutron exposures that may be relevant for future nuclear reactors. The irradiation envelope covers a range of irradiation temperatures (300°C–900 °C) and fluences (up to 40 × 10 25 n/m 2 [E > 0.1 MeV] or ~30 dpa) that would be relevant for advanced nuclear reactors. Further, the dimensional change was observed to be anisotropic for an isotropic graphite, the specimen dimensions, volume, Young's modulus, shear modulus, and strength all displayed a parabolic fluence dependence, the electrical resistivity had a rapid rise followed by a decrease and a later increase, at high fluence the mean coefficient of thermal expansions was similar for all irradiation temperatures, and thermal conductivity rapidly decreased followed by a continued loss.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Understanding Twinning and Deformation in High Entropy Alloys

On the one hand, multi-principal element alloys (MPEAs) have created a paradigm shift in alloy design due to large compositional space, whereas on the other, they have presented enormous computational challenges for theory-based materials design, especially density functional theory (DFT), which is inherently computationally expensive even for traditional dilute alloys. In this project, we developed a machine learning framework, namely PREDICT ( PR edict properties from E xisting D atabase I n C omplex alloys T erritory), that opens a pathway to predict elastic constants in large compositional space with little computational expense. The framework only relies on the DFT database of binary alloys and predicts Voigt–Reuss–Hill Young’s modulus, shear modulus, bulk modulus, elastic constants, and Poisson’s ratio in MPEAs. We show that the key descriptors of elastic constants are the A–B bond length and cohesive energy. The framework can predict elastic constants in hypothetical compositions as long as the constituent elements are present in the database, thereby enabling property exploration in multi-compositional systems. We illustrate predictions in a FCC Ni-Cu-Au-Pd-Pt system.

36 MATERIALS SCIENCE↗
DOE OSTI2025

AGC-4 Specimen Post-Irradiation Examination Data Interim Report

This interim report documents preliminary results of the post-irradiation examination material property testing from the fourth advanced graphite creep (AGC), AGC 4, capsule specimens. This is the fourth of a series of six irradiation test trains planned as part of the AGC experiment to fully characterize the neutron irradiation effects and radiation creep behavior of current nuclear graphite grades to moderate dose levels (=7 dpa). The AGC 4 capsule was irradiated in the Idaho National Laboratory Advanced Test Reactor at a nominal temperature of 800°C and to a peak dose of 8 dpa. Half of the AGC-4 specimens were subjected to compressive stresses to induce irradiation creep. Post-irradiation testing and measurement results are reported with the exception of thermal testing, which is still in progress, and irradiation mechanical strength testing. Additionally, some specimens initially deemed too hot to be examined in the ART Graphite laboratory may still be measured. The data reported includes specimen dimensions for both stressed and unstressed specimens to establish the irradiation creep rates, mass and dimensional data necessary to derive density, elastic constants (Young?s modulus, shear modulus, and Poisson?s ratio) from ultrasonic time of flight velocity measurements, Young?s modulus from the fundamental frequency of vibration, and electrical resistivity. A more complete evaluation of trends in the material property changes, as well as irradiation-induced creep due to the irradiation environment and applied load on the specimens, will be discussed later in AGC 4 post-irradiation examination analysis reports.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Effects of HCP/BCC element ratios on the room-temperature tensile properties of Ti-Zr-Hf-Nb-Ta refractory high-entropy alloys

Equiatomic and non-equiatomic Ti-Zr-Hf-Nb-Ta refractory high-entropy alloys (RHEAs) were arc melted, homogenized, cold rolled, and recrystallized to produce single-phase, body-centered cubic (BCC), microstructures with weak texture and equiaxed grains 76–199 μm in size. Here, the non-equiatomic alloys had either a 60:40 or 80:20 atomic ratio of hexagonal close-packed (HCP) elements (Ti + Zr + Hf) to BCC elements (Nb + Ta). Alloy compositions were measured after thermomechanical processing to determine the concentrations of the major (substitutional) and minor (interstitial) elements. We investigated how elastic constants and uniaxial tensile properties were affected by changes in the relative concentrations of the constituent elements at fixed HCP:BCC ratios. Yield strengths ranged from 801 to 922 MPa and ultimate tensile strengths from 815 to 933 MPa. Good agreement is obtained between the experimental yield strengths and those predicted by a strength theory based on edge dislocations indicating that the observed compositional effects are due to their effects on shear modulus and volume misfit. Fracture occurred by dimpled rupture with fracture strains of 19.4%–25.7%, but uniform strains were an order of magnitude lower at 1.1%–3.2%, calling into question the useable ductility (prior to necking) of RHEAs considered to be ductile based on their fracture strain. Contrary to predictions in the literature that HCP elements promote ductility, our present results show that increasing the HCP:BCC ratio decreases both the total strain and the uniform strain. Similar trends were not evident in the yield or ultimate strengths; rather, strengths were affected mainly by shear modulus and volume misfit.

BCC high-entropy alloys↗
DOE OSTI2024

First-principles investigation of elastic, vibrational, and thermodynamic properties of kagome metals CsM 3 Te 5 (M = Ti, Zr, Hf)

Kagome metals are a unique class of quantum materials characterized by their distinct atomic lattice arrangement, featuring interlocking triangles and expansive hexagonal voids. These lattice structures impart exotic properties, including superconductivity, interaction-driven topological many-body phenomena, and magnetism, among others. The kagome metal CsM 3 ⁢Te 5 (where M = Ti, Zr, or Hf) exhibits both superconductivity and nontrivial topological electronic properties, offering a promising platform for exploring topological superconductivity. This study employs first-principles density functional theory calculations to systematically analyze the elastic, mechanical, vibrational, thermodynamic, and electronic properties of CsM 3 ⁢Te 5 (M = Ti, Zr, Hf). Our calculations reveal that the studied compounds—CsTi 3 ⁢Te 5 , CsZr 3 ⁢Te 5 , and CsHf 3 ⁢Te 5 —are ductile metals with elastic properties akin to the hexagonal Bi and Sb, with average elastic constants, including a bulk modulus of 27 GPa, a shear modulus of 11 GPa, and Young's modulus of 29 GPa. We observe peculiar dispersionless, flat, phonon branches in the vibrational spectra of these metals. Additionally, we thoroughly analyze the symmetries of the zone-center phonon eigenvectors and predict vibrational fingerprints of the Raman- and infrared-active phonon modes. The analysis of thermodynamic properties reveals the Einstein temperature for CsTi 3 ⁢Te 5 , CsZr 3 ⁢Te 5 , and CsHf 3 ⁢Te 5 to be 66, 54, and 53 K, respectively. Our orbital-decomposed electronic structure calculations reveal significant in-plane steric interactions and multiple Dirac band crossings near the Fermi level. We further investigate the role of spin-orbit coupling effect on the studied properties. Furthermore, this theoretical investigation sheds light on the intriguing quantum behavior of kagome metals.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Thermomechanical Properties of Hafnium Hydride for Radiation Shielding in Tokamak Devices

The development of effective neutron shielding materials is of paramount importance for the progression of fusion technologies with the aim of producing clean and sustainable energy for future generations. This study demonstrates the successful fabrication of a promising candidate material for shielding applications, hafnium hydride, through the powder metallurgy process. Powder metallurgy fabrication resulted in the production of 91% dense, crack-free, ε-phase HfH 2 pellets with a hydrogen-to-metal ratio of 1.89 to 2.00. Resonant ultrasound spectroscopy (RUS) was used to measure a Young’s modulus of 34.52 ± 2.70 GPa and a shear modulus of 12.25 ± 0.18 GPa. Nanoindentation techniques have been used to establish a hardness value of 4.45 ± 1.63 GPa, and a Young’s modulus of 47.8 ± 6.4 GPa was determined using Poison’s ratio from RUS. Hydrogen release was measured using thermogravimetric analysis and appeared to occur in three different regimes as the sample transitioned through the ε- and δ-phases. Heat capacity matched literature data up to 600 K, after which a rapid increase was observed due to phase transformations occurring with hydrogen loss.

Hafnium hydride↗
DOE OSTI2025

Design and Development of Novel Equiatomic Refractory Multi Principal elemental Alloys Based on MoNbTi System for Use in Irradiation Environments

Multi Principal Elemental Alloys (MPEA) have emerged as promising materials for next-generation nuclear reactors due to their exceptional irradiation resistance. Eight equiatomic MPEA based on the MoNbTi system, comprising of elements with low thermal neutron absorption cross-sections were explored using a combined approach employing empirical parameter estimations, and CALPHAD simulations by which the phases and elemental segregation observed in all the alloys in the as-cast state were predicted. Solution heat treatment at 1500°C transformed five alloys into single-phase matrix materials, enhancing homogeneity and reducing hardness. The densities of the alloys ranged between 6.47 to 7.68 g/cm3, hardness between 472 and 656 VHN, Young’s modulus between 142 GPa to 169 GPa, shear modulus between 54 GPa and 62 GPa, bulk modulus between 117 GPa to 194 GPa and Poisson’s ratio between 0.3 to 0.35. The in-situ high temperature Xray diffraction results, differential scanning calorimetry and dilatometry results up to 1000°C suggested the high temperature phase stability of the MPEA. Subsequent ageing heat treatment at 800 and 1000 oC for 96 hours revealed significant secondary phase precipitation in MoNbTiZr, MoNbTiZrV, and MoNbTiCrA. Oxidation studies at 800 oC for 24 hours in air revealed superior oxidation resistance and cubic rate law dependence in Cr containing MPEA especially in MoNbTiCrAl, while severe mass gain resulting in total disintegration and exfoliation in MoNbTiZr and MoNbTiZrV. This comprehensive study underscores the potential of novel MPEA as promising materials for advanced nuclear reactor applications, shedding light on their microstructural control, mechanical properties, thermal stability, and oxidation resistance.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

A theoretical study of solid solution strengthening in the refractory medium entropy alloy Nb 45 Ta 25 Ti 15 Hf 15

The refractory medium-entropy alloy (RMEA) Nb 45 Ta 25 Ti 15 Hf 15 exhibits exceptional tensile ductility and fracture toughness at ambient temperature, but its engineering applications are limited by a lack of high temperature strength. Using a machine-learning interatomic potential (MLIP) with near-density functional theory (DFT) accuracy, we conducted molecular dynamics (MD) and statics simulations of the behavior of dislocations with both screw and edge characters. We also analyze experimentally measured yield strengths using the Rao-Suzuki model and the Maresca-Curtin model modified to include a temperature-dependent shear modulus and a bulk modulus-dependent misfit volume, thereby uncovering the mechanisms underlying the yielding of this RMEA. Compared with the published experimental yield strength, the models parameterized by the MLIP effectively reproduce the experimental results over a wide temperature range. The models and MD simulations indicate that yielding is governed by screw dislocations, with dipole dragging as the dominant mechanism. In MD simulations, we observed a potential softening mechanism not considered by the Rao-Suzuki screw model: slow migration of interstitial jogs along the dislocation core, which could lead to the annihilation of vacancy and interstitial jog pairs by their combination.

BCC complex concentrated alloys↗
DOE OSTI2025

Anion and Cation Size Effects on Viscoelasticity and Ion Transport of Imine Vitrimer Electrolytes

Vitrimers are a subclass of covalent adaptable networks where bond exchange occurs without breaking, thereby offering polymer materials with enhanced mechanical strength, thermal stability, and reprocessability compared to conventional electrolytes. Despite recent progress, we lack a complete understanding of the role of ions in controlling the physical and chemical properties of vitrimers. In this work, we study how different salts affect the viscoelasticity, morphology, and ionic conductivity of imine vitrimers. Our results show that addition of salt decreases relaxation times at elevated temperatures due to the catalytic effect of the cations, with smaller cations leading to faster relaxation. However, the activation energy for terminal relaxation increases with smaller cation size. This apparent discrepancy is attributed to the complex interplay among bond exchange kinetics, chain diffusion, and salt dissociation. Anions act as plasticizers by reducing the shear modulus, except lithium bromide. Ionic conductivity increases with larger anions due to smaller salt dissociation energies, whereas the cation type has a minor impact as polymer segmental dynamics dominate ionic transport. Imine-based vitrimers are reprocessable and recyclable, maintaining original mechanical properties and ionic conductivity after recovery. Mixed salt vitrimers exhibited tunable viscoelasticity and ionic conductivity intermediate to the analogous pure salt systems. Altogether, this work highlights the role of salt in the dynamic and conductive properties of imine vitrimers.

Anions↗
DOE OSTI2024

Medium-Range Structural Order as the Driver of Activated Dynamics and Complexity Reduction in Glass-Forming Liquids

Here, we analyze in depth the Elastically Collective Nonlinear Langevin Equation theory of activated dynamics in metastable liquids to establish that the predicted inter-relationships between the alpha relaxation time, local cage and collective elastic barriers, dynamic localization length, and shear modulus are causally related within the theory to the medium range order (MRO) static correlation length. The latter grows exponentially with density for metastable hard sphere fluids and as a nonuniversal inverse power law with temperature for supercooled liquids under isobaric conditions. The physical origin of predicted connections between the alpha time and other metrics of cage order and the thermodynamic inverse dimensionless compressibility is fully established. It is discovered that although kinetic constraints from the real space first coordination shell are important for the alpha time, they are of secondary importance compared to the consequences of the more universal MRO correlations in both the modestly and deeply metastable regimes. This understanding sheds new light on the theoretical basis for, and prior successes of, the predictive mapping of chemically complex thermal liquids to effective hard sphere fluids based on matching their dimensionless compressibilities, a scheme we call “complexity reduction”. In essence, the latter is equivalent to the physical requirement that the thermal liquid MRO correlation equals that of its effective hard sphere analog. The mapping alone is shown to provide a remarkable level of quantitative predictive power for the glass transition temperature T g of 21 molecular and polymer liquids. Predictions for the chemically specific absolute magnitude and growth with cooling of the MRO correlation length are obtained and lie in the window of 2–6 nm at T g . Dynamic heterogeneity, elastic facilitation, and beyond pair structure issues are briefly discussed. Future opportunities to theoretically analyze the equilibrated deep glass regime are outlined.

cancer↗
DOE OSTI2025

Elastomer Mechanics of Cross-Linked Linear-Ring Polymer Blends

Cross-linking a blend of linear and ring polymers creates a new topology-based dual-network elastomer in which the two components differ significantly in their topology. We use molecular simulations and topological analysis to examine key mechanical properties as functions of ring polymer volume fraction Φ R . For Φ R < Φ R *, where the rings begin to overlap, the network shear modulus G and the maximum stretch ratio λ p are weakly dependent on Φ R . For Φ R > Φ R *, entanglements trapped in the network are diluted as the rings overlap, leading to a significant decrease in G and an increase in λ p with increasing Φ R . Here, the peak tensile stress, σ p , exhibits a maximum around Φ R *, indicating an enhancement of network strength due to the stronger cohesion from the entanglements between linear and ring polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Medium-Range Order, Density Fluctuations, and Activated Relaxation in the Equilibrated Deep Glass Regime

A successful microscopic theory of activated relaxation in metastable supercooled liquids is extended to the equilibrated deep glass regime. Surprisingly, the predicted power-law scaling connections of the dynamic barrier with diverse scalar order parameters (medium-range order correlation length, dimensionless compressibility, shear modulus) remain unchanged up to astronomically long timescales, despite a fundamental crossover of equilibrium thermodynamics and structure near the laboratory kinetic vitrification point. Quantitative tests against experiments on aged to equilibrium glass-forming liquids up to nearly 20 decades in time scale reveal good agreement. This conflicts with the idea of a crossover from super-Arrhenius to literal Arrhenius relaxation around the laboratory glass transition temperature, and supports the robustness of the theoretical idea that ultraslow dynamics is causally related to medium-range structural order. Here, new avenues of experimental and theoretical research in the deep glass regime are suggested.

Amorphous materials↗
DOE OSTI2025

Improved Calculation of the Young’s Modulus of Rectangular Prisms from Their Resonant Frequency Overtones by Identifying Appropriate Shear Constants

Young’s modulus is an important parameter for characterizing the strength of, and wave propagation through, a given material. This study improves the estimation of Young’s modulus using the impulse excitation technique based on an experimental analysis of 19 borosilicate glass bars. Analysis of the frequency equations relating Young’s modulus to the out-of-plane and in-plane flexural resonant frequencies of rectangular prisms has been conducted for both the fundamental frequency and its overtones at higher orders of vibration. Furthermore, the Young’s moduli of three novaculite rocks with various porosities were then measured up to the seventh order of vibration to validate the optimum shear constant equation for estimating Young’s modulus. Young’s modulus was found to be nearly frequency independent for these rock samples.

Impulse excitation↗
DOE OSTI2025

Sound Velocities in Vanadium Reveal Complex Elastic Behavior at High Pressures

Compressional (VP) and shear (VS) wave velocities of polycrystalline vanadium were measured simultaneously up to 11.5 GPa at room temperature using ultrasonic interferometry in a multi-anvil press. Complex softening behavior in VS and resulting shear moduli are discovered, possibly revealing a precursor to the reported phase transition within 30–60 GPa. The current data enables a comprehensive assessment of the elastic and mechanical properties of vanadium at high pressures, including bulk and shear moduli, Young’s modulus, Poisson’s ratio, and Pugh’s ratio. Through fitting to the 3rd-order finite strain equations, the elastic moduli and their pressure derivatives were determined to be K S0 = 151 (2) GPa, G 0 = 46.9 (8) GPa, K$^{’}_{S0}$ = 3.47 (5), and G$^{’}_{0}$ = 0.62 (1). These experimental results allow us to compare with and benchmark the existing Steinberg–Guinan models for extrapolations to extreme pressure and temperature conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Raman scattering of rhenium for secondary pressure calibration

With the increasing number of 100 s GPa experiments in the diamond anvil cell (DAC), improved accuracy in secondary pressure calibrations to extreme pressures is essential. The rhenium equation of state has been proposed as a pressure calibrant via x-ray diffraction with potentially broad applications as it is commonly used as a gasket material in DAC experiments. In this work, we conducted Raman spectroscopy experiments on rhenium in the DAC and report the pressure shift of the E2g mode, a refined high-pressure C44 and mode-Grüneisen parameter above 200 GPa. We used flat, beveled, and toroidal diamond anvils under quasi-hydrostatic and non-hydrostatic conditions. By measuring the E2g mode from the culet edge to the center, we analyzed pressure distribution based on culet type and distance from the anvil center. The shift in the E2g mode can be expressed as a function of pressure, and diamond edge measurements appear reliable across all anvil types. Comparing the center and edge pressures reveals anvil cupping, offering insights into predicting or preventing anvil failure during materials properties measurements at extreme conditions.

Diamond anvil cells↗
DOE OSTI2025

Alpha-relaxation by scattering and medium-range atomic correlation in simple liquids

The relaxation dynamics of liquid and glass can be studied by inelastic x-ray or neutron scattering through the intermediate scattering function F(Q, t), where Q is the momentum transfer of scattering. Because of the time-consuming nature of these measurements, F(Q, t) is usually measured only at the first peak of the structure function S(Q), and its principal decay time is referred to as the α-relaxation time τ α . τ α is generally considered to describe the relaxation time of the bulk, which is related to viscosity and is controlled by the atomic cage around an atom. Here, through simulations on metallic liquids, we show that the α-relaxation time determined by scattering experiments does not purely reflect viscosity but is influenced by changes in spatial cooperativity. We also demonstrate that atomic caging is not exerted by the nearest neighbors but involves more cooperative atomic dynamics of the atomic medium-range order.

Glass transitions↗
DOE OSTI2025

Predicting the viscoplastic response of a crystallizing fluoropolymer using transient network theory

We employ a molecular theory of dynamic polymer networks to describe the viscoplastic response of rubbery FK-800, a thermoplastic copolymer of chlorotrifluoroethylene and vinylidene fluoride, over a broad range of thermal histories. The kinetics of crystallization at different annealing temperatures was modeled using a modified Avrami equation, whose parameters were found to evolve through simple relationships over the full temperature range of the rubbery state. By fitting experimental compression data, we discovered predictable trends for the physical parameters in our mechanical model over its full range of crystallinities (up to ≈20%) and provided insights based on molecular-level physics to justify them. Using this, an end-to-end model was developed to predict the yielding and post-yield behavior of rubbery FK-800 for arbitrary thermal histories. The model successfully predicted the highly nonlinear evolution of characteristic mechanical signatures (stiffness, yield point, post-yield drop) throughout the crystallization process. A statistical analysis of variance test was employed to determine that the measured variations in the mechanical behavior of rubbery FK-800 are primarily dictated by its fractional crystallinity, regardless of its exact thermal history.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effects cascade debris and helium bubbles on the strength of aged plutonium

The radioactive decay of aging Pu is dominated by α-decay. This persistent α-decay produces crystalline defects in the form of dislocation loops and helium bubbles that evolve with time. Comparable defects are produced in other metallic alloys when subject to neutron irradiation, and these defects are known to modify the plastic deformation of irradiated materials. Models have been developed for these irradiated materials and validated against experimental confirmations of yield strength and the concomitant microstructural evolution. In this paper, we deploy those previously developed models and apply their mechanics to plutonium aging.

Chemical elements↗