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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Elastic Properties and Fracture Behaviors of Biaxially Deformed, Polymorphic MoTe 2

Biaxial deformation of suspended membranes widely exists and is used in nanoindentation to probe elastic properties of structurally isotropic two-dimensional (2D) materials. However, the elastic properties and, in particular, the fracture behaviors of anisotropic 2D materials remain largely unclarified in the case of biaxial deformation. MoTe 2 is a polymorphic 2D material with both isotropic (2H) and anisotropic (1T' and T d ) phases and, therefore, an ideal system of single-stoichiometric materials with which to study these critical issues. Here, we report the elastic properties and fracture behaviors of biaxially deformed, polymorphic MoTe 2 by combining temperature-variant nanoindentation and first-principles calculations. It is found that due to similar atomic bonding, the effective moduli of the three phases deviate by less than 15%. However, the breaking strengths of distorted 1T' and T d phases are only half the value of 2H phase due to their uneven distribution of bonding strengths. Fractures of both isotropic 2H and anisotropic 1T' phases obey the theorem of minimum energy, forming triangular and linear fracture patterns, respectively, along the orientations parallel to Mo–Mo zigzag chains. Furthermore, our findings not only provide a reference database for the elastic behaviors of versatile MoTe 2 phases but also illuminate a general strategy for the mechanical investigation of any isotropic and anisotropic 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Elastic Properties of Plasma-Exposed Tungsten Predicted by Molecular-Dynamics Simulations

We report results of systematic molecular-dynamics computations of the elastic properties of single-crystalline tungsten containing structural defects, voids and overpressurized He nanobubbles, related to plasma exposure of tungsten serving as a plasma- facing component (PFC) in nuclear fusion devices. Our computations reveal that the empty voids are centers of dilatation resulting in development of tensile stress in the tungsten matrix, whereas He-filled voids (nanobubbles) introduce compressive stress in the plasma-exposed tungsten. We find that the dependence of the elastic moduli of plasma-exposed tungsten, namely, the bulk, Young, and shear modulus, on its void fraction follows a universal exponential scaling relation. We also find that the elastic moduli of plasma-exposed tungsten soften substantially as a function of He content in the tungsten matrix, following an exponential scaling relation; this He-induced exponential softening is in addition to the softening caused in the matrix with increasing temperature. A systematic characterization of the dependence of the elastic moduli on the He bubble size reveals that He bubble growth affects significantly both the bulk modulus and the Poisson ratio of plasma-exposed tungsten, while its effect on the Young and shear moduli of the plasma-exposed material is weak. Our findings contribute directly to the development of a structure-properties database that is required for the predictive modeling of the dynamical response of PFCs in nuclear fusion devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Elastic Anisotropy of Lizardite at Subduction Zone Conditions

Subduction zones transport water into Earth's deep interior through slab subduction. Serpentine minerals, the primary hydration product of ultramafic peridotite, are abundant in most subduction zones. Characterization of their high-temperature elasticity, particularly their anisotropy, will help us better estimate the extent of mantle serpentinization and the Earth's deep water cycle. Lizardite, the low-temperature polymorph of serpentine, is stable under the P-T conditions of cold subduction slabs (<260°C at 2 GPa), and its high-temperature elasticity remains unknown. Here we report ab initio elasticity and acoustic wave velocities of lizardite at P-T conditions of subduction zones. Our static results agree with previous studies. Its high-temperature velocities are much higher than previous experimental-based lizardite estimates with chrysotile but closer to antigorite velocities. The elastic anisotropy of lizardite is much larger than that of antigorite and could better account for the observed large shear-wave splitting in some cold slabs such as Tonga.

58 GEOSCIENCES↗
DOE OSTI2014

Complete elastic constants of α−BaB{sub 2}O{sub 4}: Resonant ultrasound spectroscopy versus Schaefer-Bergmann diffraction

We utilized both resonant ultrasound spectroscopy (RUS) and Schaefer-Bergmann diffraction patterns (SBDP) to measure the elastic stiffness coefficients of the trigonal, non-piezo-electric crystal α−BaB{sub 2}O{sub 4}. RUS determines the elastic coefficients of a sample by matching measured resonant frequencies to a model of resonances. SBDP deduces the elastic coefficients by fitting the measured shape of the acousto-optic diffraction pattern to an acoustic slowness surface cross-section. We present our measured elastic coefficients of α−BaB{sub 2}O{sub 4} from both RUS and SBDP experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

FP-LAPW investigation of electronic, magnetic, elastic and thermal properties of Fe-doped zirconium nitride

Full Potential- Linear Augmented Plane Wave (FP-LAPW) method has been employed to study the electronic, magnetic, elastic and thermal properties of Fe-doped Zirconium nitride. In this work, Fe-atoms were doped into the super cell of ZrN in doping concentrations of 12.5%, 25% and 37.5% to replace Zr atoms. Electronic properties such as band structure and DOS were plotted and compared for the doped compounds. Charge density contours were plotted for all the doped compounds. The non-magnetic ZrN doped in different Fe concentrations were found to be ferromagnetic. Magnetic moments have been calculated and compared. Elastic properties have been studied and compared with electronic properties. Appearance of magnetic ordering and its influence with the elastic properties have been reported. Impact of 3d states of Fe in DOS plot on the elastic nature of the compounds has been highlighted. Thermal properties such as Debye temperature and molar heat capacities at low temperature have been determined. Debye temperature is found to decrease with higher doping concentrations. Molar heat capacities are found to increase with higher concentrations of Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Elastic constants determined by nanoindentation for p-type thermoelectric half-Heusler

This paper presents a study of the elastic properties of the p-type thermoelectric half-Heusler material, Hf{sub 0.44}Zr{sub 0.44}Ti{sub 0.12}CoSb{sub 0.8}Sn{sub 0.2}, using nanoindentation. Large grain-sized polycrystalline specimens were fabricated for these measurements, providing sufficient indentation targets within single grains. Electron Backscatter Diffraction methods indexed the target grains for the correlation needed for our elastic analysis of individual single crystals for this cubic thermoelectric material. Elastic properties, including the Zener ratio and the Poisson ratio, obtained from the elasticity tensor are also reported.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

First-principles calculations of the electronic, vibrational, and elastic properties of the magnetic laminate Mn₂GaC

In this paper, we report the by first-principles predicted properties of the recently discovered magnetic MAX phase Mn₂GaC. The electronic band structure and vibrational dispersion relation, as well as the electronic and vibrational density of states, have been calculated. The band structure close to the Fermi level indicates anisotropy with respect to electrical conductivity, while the distribution of the electronic and vibrational states for both Mn and Ga depend on the chosen relative orientation of the Mn spins across the Ga sheets in the Mn–Ga–Mn trilayers. In addition, the elastic properties have been calculated, and from the five elastic constants, the Voigt bulk modulus is determined to be 157 GPa, the Voigt shear modulus 93 GPa, and the Young's modulus 233 GPa. Furthermore, Mn₂GaC is found relatively elastically isotropic, with a compression anisotropy factor of 0.97, and shear anisotropy factors of 0.9 and 1, respectively. The Poisson's ratio is 0.25. Evaluated elastic properties are compared to theoretical and experimental results for M₂AC phases where M = Ti, V, Cr, Zr, Nb, Ta, and A = Al, S, Ge, In, Sn.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

First-principles study of structural, electronic, vibrational, dielectric and elastic properties of tetragonal Ba₂YTaO₆

We report first-principles study of structural, electronic, vibrational, dielectric, and elastic properties of Ba₂YTaO₆, a pinning material in high temperature superconductors (HTS), by using density functional theory. By using different exchange-correlation potentials, the accuracy of the calculated lattice constants of Ba₂YTaO₆ has been achieved with GGA-RPBE, since many important physical quantities crucially depend on change in volume. We have calculated the electronic band structure dispersion, total and partial density of states to study the band gap origin and found that Ba₂YTaO₆ is an insulator with a direct band gap of 3.50 eV. From Mulliken population and charge density studies, we conclude that Ba₂YTaO₆ have a mixed ionic-covalent character. Moreover, the vibrational properties, born effective charges, and the dielectric permittivity tensor have been calculated using linear response method. Vibrational spectrum determined through our calculations agrees well with the observed Raman spectrum, and allows assignment of symmetry labels to modes. We perform a detailed analysis of the contribution of the various infrared-active modes to the static dielectric constant to explain its anisotropy, while electronic dielectric tensor of Ba₂YTaO₆ is nearly isotropic, and found that static dielectric constant is in good agreement with experimental value. The six independent elastic constants were calculated and found that tetragonal Ba₂YTaO₆ is mechanically stable. Other elastic properties, including bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and elastic anisotropy ratios are also investigated and found that Poisson's ratio and Young's modulus of Ba₂YTaO₆ are similar to that of other pinning materials in HTS.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Elasticity dominates strength and failure in metallic glasses

Two distinct deformation mechanisms of shearing and volume dilatation are quantitatively analyzed in metallic glasses (MGs) from the fundamental thermodynamics. Their competition is deduced to intrinsically dominate the strength and failure behaviors of MGs. Both the intrinsic shear and normal strengths give rise to the critical mechanical energies to activate destabilization of amorphous structures, under pure shearing and volume dilatation, respectively, and can be determined in terms of elastic constants. By adopting an ellipse failure criterion, the strength and failure behaviors of MGs can be precisely described just according to their shear modulus and Poisson's ratio without mechanical testing. Quantitative relations are established systematically and verified by experimental results. Accordingly, the real-sense non-destructive failure prediction can be achieved in various MGs. By highlighting the broad key significance of elasticity, a “composition-elasticity-property” scheme is further outlined for better understanding and controlling the mechanical properties of MGs and other glassy materials from the elastic perspectives.

42 ENGINEERING↗
DOE OSTI2015

Cross-type optical separation of elastic oblate capsules in a uniform flow

The dynamic behavior of an elastic capsule with an initially oblate spheroidal shape during cross-type optical separation was numerically investigated. The penalty immersed boundary method was adopted for the fluid-membrane interaction, and the optical force calculation was conducted by using the ray optics method including the ray-surface intersection algorithm. The oblate elastic capsule of b/a = 0.5 with different surface Young's moduli and different initial inclination angles was considered. The oblate capsule with higher surface Young's moduli was less deformed, and was more migrated for each initial inclination angle. Unlike the oblate rigid particle, the initially inclined capsules with moderate inclination angles were similarly migrated since the oblate elastic capsule was deformed during rotation near the laser beam axis. The oblate capsules can be separated according to the surface Young's modulus, except for nearly non-inclined capsules. As the fluid velocity decreased, the migration distance increased. The maximum deformation parameter was insensitive to the fluid velocity. Furthermore, a new dimensionless number (S{sub ec}) was introduced to predict the migration distance of the oblate elastic capsule.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Structural, electronic and elastic properties of KCaF{sub 3} and RbCaF{sub 3} for vacuum-ultraviolet-transparent lens materials

The first principles calculation within the full potential linearized augmented plane wave (FP-LAPW) method is applied to study the structural, electronic and elastic properties of cubic perovskite-type compounds KCaF{sub 3} and RbCaF{sub 3}. The exchange correlation effects are included through the LDA, GGA and modified Becke-Johnson (mBJ) exchange potential. The calculated structural properties such as equilibrium lattice constant, the bulk modulus and its pressure derivative are in good agreement with the available data. KCaF{sub 3} and RbCaF{sub 3} have wide and indirect band gaps and they agree with experimental values. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young’s modulus and Poisson’s ratio are obtained for the first time. KCaF{sub 3} and RbCaF{sub 3} are elastically anisotropic and the B/G ratio indicate that these are ductile materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Synergistic effect of alloying elements doping and external pressure on the elastic property of Ni{sub 3}Al: A first-principles study

In this paper, the basic electronic structures and elastic properties of Ni{sub 3}Al doping with alloying elements (Re, Cr, and Mo) under different pressures have been investigated using first-principles calculations based on density functional theory. It is shown that both alloying elements and external applied pressure contribute positively to the elastic properties of Ni{sub 3}Al, and the configurations of the compounds remain almost unchanged. The calculated elastic constants and moduli increase linearly with the pressure increasing from 0 and 40 GPa. Among the alloying elements studied in the present work, Re exhibits the most significant effect compared with the other elements, showing its practical importance. Especially, if both alloying elements doping and pressure effects are considered simultaneously, which has not been considered previously, the studied compounds exhibit an even better elastic property than the simple superposition of the two influences. Such synergistic effect demonstrates promising applications of Ni-based single crystal superalloys in possible extreme mechanical environments.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Effect of temperature and geometric parameters on elastic properties of tungsten nanowire: A molecular dynamics study

Tungsten is a promising material and has potential use as battery anode. Tungsten nanowires are gaining attention from researchers all over the world for this wide field of application. In this paper, we investigated effect of temperature and geometric parameters (diameter and aspect ratio) on elastic properties of Tungsten nanowire. Aspect ratios (length to diameter ratio) considered are 8:1, 10:1, and 12:1 while diameter of the nanowire is varied from 1-4 nm. For 2 nm diameter sample (aspect ratio 10:1), temperature is varied (10 K ~ 1500 K) to observe elastic behavior of Tungsten nanowire under uniaxial tensile loading. EAM potential is used for molecular dynamic simulation. We applied constant strain rate of 10{sup 9} s{sup −1} to deform the nanowire. Elastic behavior is expressed through stress vs. strain plot. We also investigated the fracture mechanism of tungsten nanowire and radial distribution function. Investigation suggests peculiar behavior of Tungsten nanowire in nano-scale with double peaks in stress vs. strain diagram. Necking before final fracture suggests that actual elastic behavior of the material is successfully captured through atomistic modeling.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Emergence of linear elasticity from the atomistic description of matter

We investigate the emergence of the continuum elastic limit from the atomistic description of matter at zero temperature considering how locally defined elastic quantities depend on the coarse graining length scale. Results obtained numerically investigating different model systems are rationalized in a unifying picture according to which the continuum elastic limit emerges through a process determined by two system properties, the degree of disorder, and a length scale associated to the transverse low-frequency vibrational modes. The degree of disorder controls the emergence of long-range local shear stress and shear strain correlations, while the length scale influences the amplitude of the fluctuations of the local elastic constants close to the jamming transition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Stressor-layer-induced elastic strain sharing in SrTiO 3 complex oxide sheets

A precisely selected elastic strain can be introduced in submicron-thick single-crystal SrTiO 3 sheets using a silicon nitride stressor layer. A conformal stressor layer deposited using plasma-enhanced chemical vapor deposition produces an elastic strain in the sheet consistent with the magnitude of the nitride residual stress. Synchrotron x-ray nanodiffraction reveals that the strain introduced in the SrTiO 3 sheets is on the order of 10 -4 , matching the predictions of an elastic model. Using this approach to elastic strain sharing in complex oxides allows the strain to be selected within a wide and continuous range of values, an effect not achievable in heteroepitaxy on rigid substrates.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Elastic waves trapped by a homogeneous anisotropic semicylinder

It is established that the problem of elastic oscillations of a homogeneous anisotropic semicylinder (console) with traction-free lateral surface (Neumann boundary condition) has no eigenvalues when the console is clamped at one end (Dirichlet boundary condition). If the end is free, under additional requirements of elastic and geometric symmetry, simple sufficient conditions are found for the existence of an eigenvalue embedded in the continuous spectrum and generating a trapped elastic wave, that is, one which decays at infinity at an exponential rate. The results are obtained by generalizing the methods developed for scalar problems, which however require substantial modification for the vector problem in elasticity theory. Examples are given and open questions are stated. Bibliography: 53 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Interplay of Structure, Elasticity, and Dynamics in Actin-Based Nematic Materials

Achieving control and tunability of lyotropic materials has been a long-standing goal of liquid crystal research. Here we show that the elasticity of a liquid crystal system consisting of a dense suspension of semiflexible biopolymers can be manipulated over a relatively wide range of elastic moduli. Specifically, thin films of actin filaments are assembled at an oil-water interface. At sufficiently high concentrations, one observes the formation of a nematic phase riddled with +/- 1/2 topological defects, characteristic of a two-dimensional nematic system. As the average filament length increases, the defect morphology transitions from a U shape into a V shape, indicating the relative increase of the material's bend over splay modulus. Furthermore, through the sparse addition of rigid microtubule filaments, one can gain additional control over the liquid crystal's elasticity. We show how the material's bend constant can be raised linearly as a function of microtubule filament density, and present a simple means to extract absolute values of the elastic moduli from purely optical observations. Finally, we demonstrate that it is possible to predict not only the static structure of the material, including its topological defects, but also the evolution of the system into dynamically arrested states. Despite the nonequilibrium nature of the system, our continuum model, which couples structure and hydrodynamics, is able to capture the annihilation and movement of defects over long time scales. Thus, we have experimentally realized a lyotropic liquid crystal system that can be truly engineered, with tunable mechanical properties, and a theoretical framework to capture its structure, mechanics, and dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Electrostatically driven pattern formation in mixed charged–neutral multicomponent elastic membranes

Multicomponent crystalline and amorphous elastic shells exhibit heterogeneous surface patterns that provide distinctive functionalities in cellular environments. Such patterning typically arises from the competition between short-range attractive and long-range repulsive interactions in membranes. Here, we demonstrate that the intrinsic competition between electrostatic repulsion and elastic deformation is sufficient to drive spontaneous surface patterning in elastic shells, requiring no additional attractive interactions. Using numerical simulations, we demonstrate pattern formation in mechanically homogeneous membranes with heterogeneous surface charge composition across different topologies, including spheres, discs, and flat periodic membranes. We also examine patterns in crystalline and amorphous shells of coassembled charged and neutral components with different bending rigidities. At low charge fraction, discrete charged surface domains form. At intermediate charge fraction, the competition between electrostatics and elasticity leads to elongated domains (rods) of the charged component, which results in lamellar patterns at nearly equal fraction of the charged and neutral components. At high charge fraction, nanodomains of the neutral component form. Amorphous shells exhibit similar progressions but with disordered structures rather than ordered lamellar patterns. These pattern morphologies are observed in both the closed shells and flat membranes. As salt concentration increases, all patterns coarsen due to the screening of electrostatic interactions.

charge heterogeneity↗