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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Effects of concentration-dependent elastic modulus on Li-ions diffusion and diffusion-induced stresses in spherical composition-gradient electrodes

The composition-gradient electrode material is considered as one of the most promising materials for lithium-ion batteries because of its excellent electrochemical performance and thermal stability. In this work, the effects of concentration-dependent elastic modulus on Li-ions diffusion and diffusion-induce stress in the composition-gradient electrodes were studied. The coupling equations of elasticity and diffusion under both potentiostatic charging and galvanostatic charging were developed to obtain the distributions of both the Li-ions concentration and the stress. The results indicated that the effects of the concentration-dependent elastic modulus on the Li-ions diffusion and the diffusion-induce stresses are controlled by the lithiation induced stiffening factor in the composition-gradient electrodes: a low stiffening factor at the center and a high stiffening factor at the surface lead to a significant effect, whereas a high stiffening factor at the center and a low stiffening factor at the surface result in a minimal effect. The results in this work provide guidance for the selection of electrode materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Rubber elasticity for percolation network consisting of Gaussian chains

A theory describing the elastic modulus for percolation networks of Gaussian chains on general lattices such as square and cubic lattices is proposed and its validity is examined with simulation and mechanical experiments on well-defined polymer networks. The theory was developed by generalizing the effective medium approximation (EMA) for Hookian spring network to Gaussian chain networks. From EMA theory, we found that the ratio of the elastic modulus at p, G to that at p = 1, G{sub 0}, must be equal to G/G{sub 0} = (p − 2/f)/(1 − 2/f) if the position of sites can be determined so as to meet the force balance, where p is the degree of cross-linking reaction. However, the EMA prediction cannot be applicable near its percolation threshold because EMA is a mean field theory. Thus, we combine real-space renormalization and EMA and propose a theory called real-space renormalized EMA, i.e., REMA. The elastic modulus predicted by REMA is in excellent agreement with the results of simulations and experiments of near-ideal diamond lattice gels.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Yttrium aluminium garnet under pressure: Structural, elastic, and vibrational properties from ab initio studies

The structural, elastic, and vibrational properties of yttrium aluminum garnet Y{sub 3}Al{sub 5}O{sub 12} are studied under high pressure by ab initio calculations in the framework of the density functional theory. The calculated ground state properties are in good agreement with the available experimental data. Pressure dependences of bond length and bulk moduli of the constituent polyhedra are reported. The evolution of the elastic constants and the major elastic properties, Young and shear modulus, Poisson's ratios, and Zener anisotropy ratio, are described. The mechanical stability is analyzed, on the light of “Born generalized stability criteria,” showing that the garnet is mechanically unstable above 116 GPa. Symmetries, frequencies, and pressure coefficients of the Raman-active modes are discussed on the basis of the calculated total and partial phonon density of states, which reflect the dynamical contribution of each atom. The relations between the phonon modes of Y{sub 3}Al{sub 5}O{sub 12} and the internal and external molecular modes of the different polyhedra are discussed. Infrared-active modes, as well as the silent modes, and their pressure dependence are also investigated. No dynamical instabilities were found below 116 GPa.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Inertio-elastic mixing in a straight microchannel with side wells

Mixing remains a challenging task in microfluidic channels because of their inherently small length scale. In this work, we propose an efficient microfluidic mixer based on the chaotic vortex dynamics of a viscoelastic flow in a straight channel with side wells. When the inertia and elasticity of a dilute polymer solution are balanced (i.e., the Reynolds number Re and Weissenberg number Wi are both on the order of 10{sup 1}), chaotic vortices appear in the side wells (inertio-elastic flow instability), enhancing the mixing of adjacent fluid streams. However, there is no chaotic vortex motion in Newtonian flows for any flow rate. Efficient mixing by such an inertio-elastic instability is found to be relevant for a wide range of Re values.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Electronic structure, elasticity, bonding features and mechanical behaviour of zinc intermetallics: A DFT study

The structural stability, electronic structure, elastic and mechanical properties of TiZn and ZrZn intermetallics have been studied using ab-initio full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation for exchange and correlation potentials. The various structural parameters, such as lattice constant (a{sub 0}), bulk modulus (B), and its pressure derivative (B’) are analysed and compared. The investigation of elastic constants affirm that both TiZn and ZrZn are elastically stable in CsCl (B{sub 2} phase) structure. The electronic structures have been analysed quantitatively from the band structure which reveals the metallic nature of these compounds. To better illustrate the nature of bonding and charge transfer, we have also studied the Fermi surfaces. The three well known criterion of ductility namely Pugh’s rule, Cauchy’s pressure and Frantsevich rule elucidate the ductile nature of these compounds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Investigation of structural, electronic, elastic and optical properties of Cd{sub 1-x-y}Zn{sub x}Hg{sub y}Te alloys

Structural, optical and electronic properties and elastic constants of Cd1{sub -x-y}Zn{sub x} Hg{sub y}Te alloys have been studied by employing the commercial code Castep based on density functional theory. The generalized gradient approximation and local density approximation were utilized as exchange correlation. Using elastic constants for compounds, bulk modulus, band gap, Fermi energy and Kramers–Kronig relations, dielectric constants and the refractive index have been found through calculations. Apart from these, X-ray measurements revealed elastic constants and Vegard’s law. It is seen that results obtained from theory and experiments are all in agreement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Free vibration analysis of a multiple rotating nano-beams system based on the Eringen nonlocal elasticity theory

The free vibration analysis of a multiple rotating nanobeams' system applying the nonlocal Eringen elasticity theory is presented. Multiple nanobeams' systems are of great importance in nano-optomechanical applications. At nanoscale, the nonlocal effects become non-negligible. According to the nonlocal Euler-Bernoulli beam theory, the governing partial differential equations are derived by incorporating the nonlocal scale effects. Assuming a structure of n parallel nanobeams, the vibration of the system is described by a coupled set of n partial differential equations. The method involves a change of variables to uncouple the equations and the differential transform method as an efficient mathematical technique to solve the nonlocal governing differential equations. Then a number of parametric studies are conducted to assess the effect of the nonlocal scaling parameter, rotational speed, boundary conditions, hub radius, and the stiffness coefficients of the elastic interlayer media on the vibration behavior of the coupled rotating multiple-carbon-nanotube-beam system. It is revealed that the bending vibration of the system is significantly influenced by the rotational speed, elastic mediums, and the nonlocal scaling parameters. This model is validated by comparing the results with those available in the literature. The natural frequencies are in a reasonably good agreement with the reported results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A force-level theory of the rheology of entangled rod and chain polymer liquids. I. Tube deformation, microscopic yielding, and the nonlinear elastic limit

In this paper, we employ a first-principles-based, force-level approach to construct the anharmonic tube confinement field for entangled fluids of rigid needles, and also for chains described at the primitive-path (PP) level in two limiting situations where chain stretch is assumed to either be completely equilibrated or unrelaxed. The influence of shear and extensional deformation and polymer orientation is determined in a nonlinear elastic limit where dissipative relaxation processes are intentionally neglected. For needles and PP-level chains, a self-consistent analysis of transverse polymer harmonic dynamical fluctuations predicts that deformation-induced orientation leads to tube weakening or widening. In contrast, for deformed polymers in which chain stretch does not relax, we find tube strengthening or compression. For all three systems, a finite maximum transverse entanglement force localizing the polymers in effective tubes is predicted. The conditions when this entanglement force can be overcome by an externally applied force associated with macroscopic deformation can be crisply defined in the nonlinear elastic limit, and the possibility of a “microscopic absolute yielding” event destroying the tube confinement can be analyzed. For needles and contour-relaxed PP chains, this force imbalance occurs at a stress of order the equilibrium shear modulus and a strain of order unity, corresponding to a mechanically fragile entanglement tube field. However, for unrelaxed stretched chains, tube compression stabilizes transverse polymer confinement, and there appears to be no force imbalance. These results collectively suggest that the crossover from elastic to irreversible viscous response requires chain retraction to initiate disentanglement. Finally, we qualitatively discuss comparisons with existing phenomenological models for nonlinear startup shear, step strain, and creep rheology experiments.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Elastic properties of single crystal hydrogen sulfide: A Brillouin scattering study under high pressure-temperature

We have performed high pressure-temperature Brillouin scattering measurements on single crystal hydrogen sulfide using externally heated diamond anvil cell techniques. The pressure dependences of the acoustic velocities, isothermal elastic constants, and moduli of single crystal hydrogen sulfide have been determined along four isotherms. Both elastic constants and moduli increase monotonously with pressure along each isotherm, while they show a decreased tendency with temperature elevated under the same pressure points. The experimental equation of state of single crystal hydrogen sulfide is obtained by fitting with a third-order Birch-Murnaghan and Tait equation. It is proposed that the effect of hydrogen bonds contributes to the unique tendency of elastic anisotropy in single crystal hydrogen sulfide. Through our work, we have extended the melting curve and phase diagram of hydrogen sulfide up to 12 GPa and 580 K.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Elastic anomalies across phase transitions of praseodymium to 12 GPa

The elastic properties of praseodymium (Pr) were investigated at pressures up to 12 GPa at room temperature using ultrasonic interferometry technique. Softening and discontinuities in compressional (P) and shear (S) wave velocities were observed at around 2.5, 6.5 and 10.5 GPa, which are interpreted as indications of the phase transitions from Pr-I (dhcp) to Pr-II (fcc), Pr-II (fcc) to Pr-III (d-fcc) and Pr-III (d-fcc) to Pr-VII (monoclinic or orthorhombic), respectively. Very small discontinuities in compressibility have been observed across the phase transitions of I-II and II-III of Pr, which are unlikely visible in the X-ray diffraction studies. Finally, a comparison with the elastic behaviors of other lanthanide elements (e.g., Ce and La) suggests that the elastic anomalies associated with these phase transitions are likely to be caused by the 6s-5d electron transfer and the softening of acoustic phonon mode facilitated by decreased atomic distances under pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Sound speed measurements in shock compressed cemented tungsten carbide: Evolution of elastic moduli with damage at pressures to 100 GPa

The motivation of the present study is to gain insights into the evolution of elastic properties of cemented tungsten carbides (WC) shock compressed to 100 GPa. Seven plate impact experiments—two front surface impact and five release wave overtake—are conducted to make simultaneous measurements of Hugoniot states and longitudinal sound speeds in shocked WC with 3.7wt.% cobalt binder. The sound speeds along with estimates for bulk sound speeds, obtained using the Birch–Murnaghan EoS, are analyzed to determine the elastic moduli—longitudinal, bulk, and shear—as a function of Hugoniot stress. The longitudinal and bulk sound speeds at Hugoniot states of interest are found to increase linearly with longitudinal stress. Consistent with the increase in sound speeds, the longitudinal and bulk moduli also increase with Hugoniot stress; however, the increase in longitudinal modulus is modest when compared to predictions of theoretical models that account for pressure and temperature dependence of elastic moduli, but with no damage. The shear moduli remain nearly constant at ~318 GPa over the range of Hugoniot states investigated. These values are, however, much lower than those predicted by the Steinberg–Guinan model with no damage. Poisson’s ratio decreases initially from its ambient value of 0.208 to ~0.199 for Hugoniot stress ≤10 GPa indicating consolidation of the WC microstructure with low initial stress; however, with an increase in Hugoniot stress to ~100 GPa, Poisson’s ratio increases to ~0.317, indicating degradation of shear moduli with increasing stress. The product of density and Grüneisen parameter (ρΓ), after an initial spike, remains nearly constant for volumetric strains ≥0.07. The maximum average temperature rise is estimated to be ~286°C at the highest Hugoniot stress employed in the study.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Measuring the elastic wave velocity in the lens of the eye as a function of intraocular pressure using optical coherent elastography

The dependence of the elastic properties of the eye lens on the intraocular pressure is investigated in porcine eyes ex vivo. To measure the stiffness of the lens, the method of dynamic optical coherent elastography is used, in which the propagation velocity of surface elastic waves in the lens is measured using phase-sensitive optical coherent tomography. Measurement data show an increase in Young’s modulus of the lens by ∼30% with an increase in intraocular pressure from 10 to 40 mm Hg. This result allows us to conclude that the effect of intraocular pressure on the rigidity of the lens is less significant than on the rigidity of other eye tissues, such as the cornea and sclera. The method of optical coherent elastography makes it possible to measure the elastic properties of the lens without removing it from the eyeball and has considerable potential for clinical use. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Umov-Mandelshtam radiation conditions in elastic periodic waveguides

We study settings of the problem of elasticity theory on wave propagation in an elastic periodic waveguide with radiation conditions at infinity. We present a mathematical theory for energy radiation conditions based on Mandelshtam's energy principle and the Umov-Poynting vector, as well as using the technique of weighted spaces with detached asymptotics and the energy transfer symplectic form. We establish that in a threshold situation, that is, when standing and polynomial elastic Floquet waves appear, the well-known limiting absorption principle, in contrast to the energy principle that is being applied, cannot identify the direction of the wave's motion. Bibliography: 37 titles. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Nuclear structure and elastic scattering observables obtained consistently with different N N interactions

Nucleon-nucleon ($NN$) interactions based on chiral effective theories are commonly used in ab initio calculations of light nuclei. Here we present a study based on three different $NN$ interactions (up to next-to-next-to-leading order) for which structure and elastic proton scattering observables are consistently calculated for $^4$He, $^{12}$C, and $^{16}$O. The interactions are compared at the two-body level in terms of Wolfenstein amplitudes, and their predictions for ground state energies, point-proton radii, and charge form factors, as well as proton elastic scattering observables in the leading-order spectator expansion in the energy range between 65 and 160 MeV projectile energy are presented. Finally, to gain further insight into differences visible in elastic scattering observables, we investigate the behavior of the calculated effective nucleon-nucleus interactions for the $^{12}$C nucleus based on the different $NN$ interactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Nonlinear deformation and elasticity of BCC refractory metals and alloys

Application of isotropic pressure or uniaxial strain alters the elastic properties of materials; sufficiently large strains can drive structural transformations. Linear elasticity describes stability against infinitesimal strains, while nonlinear elasticity describes the response to finite deformations. Here, it was previously shown that uniaxial strain along [100] drives refractory metals and alloys towards mechanical instabilities. These include an extensional instability, and a symmetry-breaking orthorhombic distortion caused by a Jahn-Teller-Peierls instability that splays the cubic lattice vectors. Here we analyze these transitions in depth. Eigenvalues and eigenvectors of the Wallace tensor identify and classify linear instabilities in the presence of strain. We show that both instabilities are discontinuous, leading to discrete jumps in the lattice parameters. We provide physical intuition for the instabilities by analyzing the changes in first-principles energy, stress, bond lengths, and angles upon application of strain. Electronic band structure calculations show differential occupation of bonding and antibonding orbitals, driven by the changing bond lengths and leading to the structural transformations. Strain thresholds for these instabilities depend on the valence electron count.

36 MATERIALS SCIENCE↗
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 OSTI2016

Hardness, elastic modulus, and wear resistance of hafnium oxide-based films grown by atomic layer deposition

The investigation of mechanical properties of atomic layer deposition HfO{sub 2} films is important for implementing these layers in microdevices. The mechanical properties of films change as a function of composition and structure, which accordingly vary with deposition temperature and post-annealing. This work describes elastic modulus, hardness, and wear resistance of as-grown and annealed HfO{sub 2}. From nanoindentation measurements, the elastic modulus and hardness remained relatively stable in the range of 163–165 GPa and 8.3–9.7 GPa as a function of deposition temperature. The annealing of HfO{sub 2} caused significant increase in hardness up to 14.4 GPa due to film crystallization and densification. The structural change also caused increase in the elastic modulus up to 197 GPa. Wear resistance did not change as a function of deposition temperature, but improved upon annealing.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Application of a modified method of ultrasonic measurements for determination of elastic moduli of rocks

The velocities of elastic waves with quasi-longitudinal and quasi-transverse polarizations in a spherical rock sample have been measured. The experimental values of velocities are used to calculate 21 elastic moduli of the sample. For comparison, the effective elastic properties of the sample are simulated based on the data on the crystallographic textures of rock-forming minerals obtained by neutron diffraction. It is shown that the largest discrepancy between the model predictions and experimental velocity values is observed for transversely polarized waves.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗