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At least 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

High-temperature structure, elasticity, and thermal expansion of ε-ZrH 1.8

Zirconium hydride is a promising candidate material for nuclear microreactor applications as a solid-state moderator component, owing to its favorable neutronics properties and good thermal stability over other metal hydrides. Here, in the present work, the crystal structure, thermal expansion, and elastic properties of the hydrogen-rich ε phase hydride were measured at elevated temperatures in the range 300–900 K. Samples were prepared by direct hydriding Zircaloy-4 metal – a nuclear-grade zirconium alloy. Room-temperature lattice parameters agree well with those reported from literature for unalloyed zirconium hydride and fall within an observed quadratic H-content dependence. The coefficients of thermal expansion, determined from lattice expansion and dilatometry, agree well within our work but were about 30 % lower than those reported by others for unalloyed hydrides. Density functional theory-based molecular dynamics simulations were used to compare with thermal expansion and elasticity measurements. Results showed lattice parameter temperature dependence and slope of thermal expansion align with those from measurements. Based on diffraction scans at select temperatures, ε phase remained stable in air up to at least 770 K. Likewise, dilatometry showed smooth thermal expansion up to the thermal decomposition temperature around 950 K. The precise decomposition temperature was not determined via diffraction due to sparse scanning. The complete elastic property measurements were gathered for ε-phase Ziracloy-4 hydride for the first time. Young's modulus was lower compared to the metal and δ hydride phases. High-temperature elasticity measurements were limited to <350 K due to acoustic dissipation effects.

36 MATERIALS SCIENCE↗
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 OSTI2026

Ultrasonic Resonance Techniques for Materials Research

Mechanical resonances are directly related to the physical behavior of a system at the bulk and microscopic levels. In materials science, resonant ultrasound spectroscopy (RUS) has long been a preferred nondestructive method to study mechanical resonances of solids and precisely measure quantitative material properties, namely elasticity. In recent years, advances in computational power and hardware have enabled RUS to be relevant for an increasing range of applications, such as advanced manufacturing. An extension of this technique, nonlinear RUS (NRUS), has been demonstrated to provide unmatched sensitivity to early-stage damage. NRUS was originally developed to probe geologic materials but has become a vital tool in nondestructive evaluation and materials research, offering a powerful means of quantifying and characterizing microstructural nonlinearity in a broad range of materials. This review summarizes recent developments and growth opportunities in RUS and NRUS techniques, modeling, and applications across a wide range of material systems including metals, composites, geomaterials, and explosives.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Material Property Determinations for Rock Valley Legacy Samples in Support of Source Physics Experiment

The Source Physics Experiment (SPE) is a long-term NNSA research and development effort designed to improve nonproliferation verification and monitoring capabilities. The overarching goals of the SPE program are to improve understanding of prompt signals and physical signatures that develop from underground chemical explosions and associated modeling capabilities. Our work focuses on a primary factor controlling chemical explosion induced signals and signatures: the material properties of the rocks in which the chemical explosion takes place. This document reports on material property determinations of legacy core USGS Test Well F and outcrop analogs for the subsurface stratigraphy for the third phase of SPE in the Rock Valley (RV) area of the Nevada National Security Site (NNSS). The objective of this work is to establish a baseline set of lithologic descriptions and material properties expected prior to observatory borehole drilling in support of the SPE-RVDC (Rock Valley Direct Comparison) experiment. We determine for each rock type the compressional failure envelope, elastic properties as a function of stress (bulk modulus versus mean stress, shear modulus versus shear stress, Young’s modulus versus axial stress and Poisson’s ratio versus axial stress), indirect tensile strength, and porosity. Geologic characterization, both at the core-scale and microscale, provides context for using the data in modeling efforts and to inform interpretations for the material properties testing.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Investigation of γ - ( U , Z r ) structural properties and its interfacial properties with liquid sodium using ab initio molecular dynamics

In this study, the elastic properties, structural parameters, sound velocity, and Debye temperature of γ–(U,Zr) were computed using ab initio molecular dynamics (AIMD) at temperatures between 1000 K and 1400 K and for Zr content between 0 at. % and 100 at. %. UZr is used as a metallic fuel for Sodium Fast Reactors (SFRs). The study of the mechanical and thermal behavior of these alloys leads to a better data-informed fuel design. The bulk modulus, shear modulus, Young's modulus, and Poisson's ratio were calculated from the elastic constants and their dependence on Zr content and temperature was investigated, comparing the results with previous computational work and the available experimental data in the literature. Interfacial properties between UZr (up to 32 at. % which typically exists in nuclear fuel) and liquid sodium are also of interest due to the presence of a sodium bond between the fuel and the cladding in metallic nuclear fuel. The interfacial energy between γ–(U,Zr) and liquid sodium, the surface tension of liquid sodium, and the work of adhesion were computed at different temperatures and Zr concentrations. It was demonstrated that γ–(U,Zr) is completely wetted by liquid sodium at all the investigated temperatures and Zr concentrations. Finally, this work provides the basis for the determination of interfacial resistances in SFRs and their implementation into heat transfer fuel performance simulations, which will be the subject of future work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Electronically driven collapse of the bulk modulus in δ -plutonium

Plutonium metal exhibits an anomalously large softening of its bulk modulus at elevated temperatures that is made all the more extraordinary by the finding that it occurs irrespective of whether the thermal expansion coefficient is positive, negative, or zero—representing an extreme departure from conventional Grüneisen scaling. We show here that the cause of this softening is the compressibility of plutonium’s thermally excited electronic configurations, which has thus far not been considered in thermodynamic models. We show that when compressible electronic configurations are thermally activated, they invariably give rise to a softening of the bulk modulus regardless of the sign of their contribution to the thermal expansion. The electronically driven softening of the bulk modulus is shown to be in good agreement with elastic moduli measurements performed on the gallium-stabilized δ phase of plutonium over a range of temperatures and compositions and is shown to grow rapidly at small concentrations of gallium and at high temperatures, where it becomes extremely sensitive to hydrostatic pressure.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Liquid Between Macromolecules in Protein Crystals: Static Versus Dynamics

Protein crystals are so fragile that they often can not be handled by tweezers. Indeed, measurements of the Young modulus, E, of lysozyme crystals resulted in E approx. equals 0.1 - 1 GPa, the lower figures, 0.1 - 0.5 GPa, being obtained from triple point bending of as-grown and not cross-linked crystals sitting in solution. The bending strength was found to be approx.10(exp -2) E. On the other hand, ultrasound speed and Mandelstam-Raman-Brilloin light scattering experiments led to much higher figures, E approx. equals 2.7 GPa. The lower figures for E were found from static or low frequency crystal deformations measurements, while the higher moduli are based on high frequency lattice vibrations, 10(exp 7) - 10(exp 10) 1/s. The physical reason for the about an order of magnitude discrepancy is in different behavior of water filling space between protein molecules. At slow lattice deformation, the not-bound intermolecular water has enough time to flow from the compressed to expanded regions of the deformed crystal. At high deformation frequencies in the ultra- and hypersound waves, the water is confined in the intermolecular space and, on that scale, behaves like a solid, thus contributing to the elastic crystal moduli. In this case, the reciprocal crystal modulus is expected to be an average of the water protein and water compressibilities (reciprocal compressibilities): the bulk modulus for lysozyme is 26 GPa, for water it is 7 GPa. Anisotropy of the crystal moduli comes from intermolecular contacts within the lattice while the high frequency hardness comes from the bulk of protein molecules and water bulk moduli. These conclusions are based on the analysis of liquid flow in porous medium to be presented.

Chernov, A. A.↗
DOE OSTI2020

First-principles study on structural mechanical and thermodynamic properties of HfMoTaTiZr

This study calculates the phase diagram of HfMoTaTiZr using the TCHEA1 database in Thermo-Calc software. Furthermore, it also investigates the structural and mechanical properties of HfMoTaTiZr by applying first-principles calculations. The elastic and other mechanical properties such as Young’s modulus, pugh ratio, hardness, bulk modulus was derived and discussed. These parameters were found to be in good harmony with previously available experimental reports. Vickers hardness of HfMoTaTiZr predicted from the Tians model agrees with the available experimental result. This study also investigates the thermal coefficient of linear expansion and vibrational heat capacity of the HfMoTaTiZr using the Debye–Grüneisen theory.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Probing the Damage Zone at Parkfield

Rocks are heterogeneous materials that exhibit nonlinear elastic (anelastic) behavior at scales ranging from the laboratory to Earth. In the laboratory, typical, complex relationships exist between stress and strain that include hysteresis, finite relaxation times, strain rate, and history dependence. These behaviors are linked to important characteristics such as stress, porosity, permeability, material integrity, and material failure. In this work, we adopted a “pump-probe” type experiment common in laboratory studies, using solid earth tides as the low-frequency pump and empirical Green's function as the high-frequency probe. By probing the velocity at different points in the pump cycle, we constrained important information about the strain-modulus relationship. Near the San Andreas Fault, we observed strongly nonlinear elastic behavior that characterizes the damage zone. We also constrained important aspects of hysteretic behavior that are related to damage properties and possibly pore pressure. Away from the fault, the nonlinear behavior is diminished.

58 GEOSCIENCES↗
DOE OSTI2023

An adjoint-based optimization method for jointly inverting heterogeneous material properties and fault slip from earthquake surface deformation data

SUMMARY Analysis of tectonic and earthquake-cycle associated deformation of the crust can provide valuable insights into the underlying deformation processes including fault slip. How those processes are expressed at the surface depends on the lateral and depth variations of rock properties. The effect of such variations is often tested by forward models based on a priori geological or geophysical information. Here, we first develop a novel technique based on an open-source finite-element computational framework to invert geodetic constraints directly for heterogeneous media properties. We focus on the elastic, coseismic problem and seek to constrain variations in shear modulus and Poisson’s ratio, proxies for the effects of lithology and/or temperature and porous flow, respectively. The corresponding nonlinear inversion is implemented using adjoint-based optimization that efficiently reduces the cost function that includes the misfit between the calculated and observed displacements and a penalty term. We then extend our theoretical and numerical framework to simultaneously infer both heterogeneous Earth’s structure and fault slip from surface deformation. Based on a range of 2-D synthetic cases, we find that both model parameters can be satisfactorily estimated for the megathrust setting-inspired test problems considered. Within limits, this is the case even in the presence of noise and if the fault geometry is not perfectly known. Our method lays the foundation for a future reassessment of the information contained in increasingly data-rich settings, for example, geodetic GNSS constraints for large earthquakes such as the 2011 Tohoku-oki M9 event, or distributed deformation along plate boundaries as constrained from InSAR.

Geochemistry & Geophysics↗
DOE OSTI2020

Pectin methylesterase selectively softens the onion epidermal wall yet reduces acid-induced creep

De-esterification of homogalacturonan (HG) is thought to stiffen pectin gels and primary cell walls by increasing calcium cross-linking between HG chains. Contrary to this idea, recent studies found that HG de-esterification correlated with reduced stiffness of living tissues, measured by surface indentation. The physical basis of such apparent wall softening is unclear, but possibly involves complex biological responses to HG modification. To assess the direct physical consequences of HG de-esterification on wall mechanics without such complications, we treated isolated onion (Allium cepa) epidermal walls with pectin methylesterase (PME) and assessed wall biomechanics with indentation and tensile tests. In nanoindentation assays, PME action softened the wall (reduced the indentation modulus). In tensile force/extension assays, PME increased plasticity, but not elasticity. These softening effects are attributed, at least in part, to increased electrostatic repulsion and swelling of the wall after PME treatment. Despite softening and swelling upon HG de-esterification, PME treatment alone failed to induce cell wall creep. Instead, acid-induced creep, mediated by endogenous α-expansin, was reduced. We conclude that HG de-esterification physically softens the onion wall, yet reduces expansin-mediated wall extensibility.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1931

Temperature Coefficient of the Modulus of Rigidity of Aircraft Instrument Diaphragm and Spring Materials

Experimental data are presented on the variation of the modulus of rigidity in the temperature range -20 to +50 degrees C. of a number of metals which are of possible use for elastic elements for aircraft and other instruments. The methods of the torsional pendulum was used to determine the modulus of rigidity and its temperature coefficient for aluminum, duralumin, monel metal, brass, phosphor bronze, coin silver, nickel silver, three high carbon steels, and three alloy steels. It was observed that tensile stress affected the values of the modulus by amounts of 1 per cent or less.

Brombacher, W G↗
DOE OSTI2023

Temperature-dependent elastic constants of thorium dioxide probed using time-domain Brillouin scattering

Herein we report the adiabatic elastic constants of single-crystal thorium dioxide over a temperature range of 77–350 K. Time-domain Brillouin scattering, an all-optical, non-contact picosecond ultrasonic technique, is used to generate and detect coherent acoustic phonons that propagate in the bulk perpendicular to the surface of the crystal. These coherent acoustic lattice vibrations have been monitored in two hydrothermally grown single-crystal thorium dioxide samples along the (100) and (311) crystallographic directions. The three independent elastic constants of the cubic crystal (C 11 , C 12 , and C 44 ) are determined from the measured bulk acoustic velocities. The longitudinal wave along the (100) orientation provided a direct measurement of C 11 . Measurement of C 44 and C 12 was achieved by enhancing the intensity of quasi-shear mode in a (311) oriented crystal by adjusting the polarization angle relative to the crystal axes. We find the magnitude of softening of the three elastic constants to be ~2.5% over the measured temperature range. Good agreement is found between the measured elastic constants with previously reported values at room temperature, and between the measured temperature-dependent bulk modulus with calculated values. We find that semi-empirical models capturing lattice anharmonicity adequately reproduce the observed trend. We also determine the acoustic Grüneisen anharmonicity parameter from the experimentally derived temperature-dependent bulk modulus and previously reported temperature-dependent values of volumetric thermal expansion coefficient and heat capacity. This work presents measurements of the temperature-dependent elasticity in single-crystal thorium dioxide at cryogenic temperature and provides a basis for testing ab initio theoretical models and evaluating the impact of anharmonicity on thermophysical properties.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1973

Elasticity of water-saturated rocks as a function of temperature and pressure.

Compressional and shear wave velocities of water-saturated rocks were measured as a function of both pressure and temperature near the melting point of ice to confining pressure of 2 kb. The pore pressure was kept at about 1 bar before the water froze. The presence of a liquid phase (rather than ice) in microcracks of about 0.3% porosity affected the compressional wave velocity by about 5% and the shear wave velocity by about 10%. The calculated effective bulk modulus of the rocks changes rapidly over a narrow range of temperature near the melting point of ice, but the effective shear modulus changes gradually over a wider range of temperature. This phenomenon, termed elastic anomaly, is attributed to the existence of liquid on the boundary between rock and ice due to local stresses and anomalous melting of ice under pressure.

Takeuchi, S.↗
DOE OSTI2022

ORNL_AISD_NiNb

This dataset describes the nickel-niobium solid solution binary alloy, where the two constituent elements nickel (Ni) and niobium (Nb) are randomly placed on an underlying crystal lattice. This dataset for nickel-niobium (Ni-Nb) alloys available includes the formation energy and bulk modulus for each crystal structure. Each atomic sample has a disordered phase which is obtained starting from an initial regular crystal structure of type body-centered cubic (BCC), face-centered cubic (FCC), or hexagonal compact packed (HCP). The geometry optimization ensures that all the alloy samples reached the equilibrium with negative formation energy. We perform geometry optimizations using the LAMMPS simulation package [1], a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. We utilized the embedded atom model (EAM) potential for Ni and Nb developed in a previous study [2]. The potential could describe behaviors of the liquid and solid phases of Ni-Nb alloy. The structural factors and angular distributions of three atoms are well-matched with X-ray and ab initio-based molecular dynamics data. We prepared the three different crystals with different initial lattice parameters (3.52 Ã… for FCC, 3.32 Ã… for BCC, and 3.5 Ã… for HCP). We performed energy minimization in two steps. Firstly, we minimized the structures with an isotropic unit cell to minimize the side effects from our arbitrary lattice parameters for all other compositions. Then, we applied geometry optimization with a triclinic (non-orthogonal) unit cell to fully minimize the stress components to calculate the elastic constants. In this procedure, we chose 10,000 as the maximum number of allowable steps aimed at obtaining fully relaxed atomic geometries. The dataset consists of three sets of crystal structures. The first set contains 46,086 irregular crystal structures, each of them with 54 atoms, obtained through optimization starting from a regular BCC crystal structure. The second set contains 24,543 irregular crystal structures, each of them with 32 atoms, obtained through optimization starting from a regular FCC crystal structure. The third set contains 39,303 irregular crystal structures, each of them with 48 atoms, obtained through optimization starting from a regular HCP crystal structure. The atomic configurations within each set span the possible compositional range. The three sets have been unified in a global dataset, which is extremely heterogeneous in terms of crystal structures, lattice volumes, and atomic configurations. Organization of files inside the dataset: the dataset contains three subdirectories called • BCC_opt • FCC_opt • HCP_opt based on the type of initial regular structure used to start the geometry optimization. Inside each of these folders, every atomic structure is identified by a string “A_B_Câ€, where A denotes the number of Nb in the system, B denotes index of structure with a given Nb number, and C denotes the total number of structures generated with a given Nb number. For each optimized crystal structure identified by the unique string of characters “A_B_Câ€, three files are provided: • A_B_C_opt.xyz: The optimized geometries in xyz format • A_B_C_opt.cfg: The optimized geometries in cfg format. It includes cell information and atomic energy, and forces calculated from LAMMPS. • A_B_C.elastic: Raw data of 21 elastic constants from LAMMPS output. • A_B_C.bulk: Calculated upper and lower bounds of bulk modulus and averaged one based on Voigt-Reuss-Hill approach from *.elastic. References: [1] A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, and S. J. Plimpton. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comp. Phys. Comm., 271:108171, 2022. [2] Y Zhang, R Ashcraft, MI Mendelev, CZ Wang, and KF Kelton. Experimental and molecular dynamics simulation study of structure of liquid and amorphous ni62nb38 alloy. The Journal of chemical physics, 145(20):204505, 2016.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Investigation of the High-Pressure Behaviors of Amblygonite by Single-Crystal X-ray Diffraction, Raman Spectroscopy, and DFT Calculations

In the present study, we extensively explored the high-pressure behaviors and vibrational properties of amblygonite LiAlPO 4 F with elevated pressures up to 34.3 GPa based on single-crystal X-ray diffraction measurements, Raman spectroscopy, and DFT calculations. The compressibility and elastic properties of amblygonite were determined first. Specifically, the obtained isothermal bulk modulus of LiAlPO 4 F is 128(4) GPa and the triclinic phase exhibited anisotropic compression with axial compressibility β c > β a > β b with a ratio of 1.11:1.00:1.20. The Raman spectra showed no indication of phase transformation and were used to obtained mode Grüneisen parameters. The average Grüneisen parameter for PO 4 tetrahedral sites was smaller than for the LiO 4 F sites. Our results provide new insights into the phase stability and elastic properties of lithium-fluorite granites at extreme conditions.

36 MATERIALS SCIENCE↗