Related papers: The temperature-dependent elastic properties of B2…
We discuss the dependence of self- and interdiffusion coefficients on temperature and composition for two prototypical binary metallic melts, Al-Ni and Zr-Ni, in molecular-dynamics (MD) computer simulations and the mode-coupling theory of…
The elastic properties of the Zr$_{50}$Cu$_{40}$Ag$_{10}$ metallic alloy, such as the bulk modulus $B$, the shear modulus $G$, the Young's modulus $E$ and the Poisson's ratio $\sigma$, are investigated by molecular dynamics simulation in…
We report an ultrasonic investigation of the elastic moduli on a single crystal of hexagonal YMnO_3 as a function of temperature. Stiffening anomalies in the antiferromagnetic N\'eel state below T_N = 72.4 K are observed on all the four…
The behavior of finite temperature planar electrodynamics is investigated. We calculate the static as well as dynamic characteristic functions using real time formalism. The temperature and density dependence of dielectric and permeability…
The thermal and mechanical behaviors of powders are important for various additive manufacturing technologies. For powder bed fusion, capturing the temperature profile and the packing structure of the powders prior to melting is challenging…
We report temperature dependencies of material properties such as dielectric anisotropy, birefringence, splay (K11), twist (K22), and bend (K33) elastic constants of the uniaxial nematic (N) phase formed by flexible dimers of DTC5C9 and…
We calculate, within the single-loop or equivalently the Hartree-Fock Approximation (HFA), the finite-temperature interacting compressibility for three-dimensional (3D) Dirac materials and renormalized quasiparticle velocities for 3D and…
Thermal expansion and magnetic susceptibility measurements as a function of temperature are reported for YbGaGe. Despite the fact that this material has been claimed to show zero thermal expansion over a wide temperature range, we observe…
We present a comprehensive investigation into the physical properties of intermetallic ErPd$_2$Si$_2$, a compound renowned for its intriguing magnetic and electronic characteristics. We confirm the tetragonal crystal structure of…
We calculate the elastic properties of Janus transition metal dichalcogenide (TMD) nanotubes using first principles Kohn-Sham density functional theory (DFT). Specifically, we perform electronic structure simulations that exploit the cyclic…
Developing fast and accurate methods to discover intermetallic compounds is relevant for alloy design. While density-functional-theory (DFT)-based methods have accelerated design of binary and ternary alloys by providing rapid access to the…
We present LDA+U calculations of high temperature elastic properties of bridgmanite with composition (Mg$_{(1-x)}$Fe$_{x}^{2+}$)SiO$_3$ for $0\le{x}\le0.125$. Results of elastic moduli and acoustic velocities for the Mg-end member (x=0)…
In this work, we study the thermo-mechanical behavior of metallic structures designed to significantly change shape in response to thermal stimuli. This behavior is achieved by arranging two metals with different coefficient of thermal…
A density functional theory based two-terminal scattering formalism that includes spin-orbit coupling and spin non-collinearity is described. An implementation using tight-binding muffin-tin orbitals combined with extensive use of sparse…
The magnetic properties and magnetocaloric effect of an intermetallic compound $\mathrm{Er_2Rh_3Si}$ was investigated by performing temperature dependence of dc- and ac-magnetic susceptibility and isothermal magnetizations. Polycrystalline…
A laser-ultrasonic approach was used to measure elastic properties of a superelastic nickel-titanium wire with the aim to evaluate their evolution with stress and temperature in stress-induced martensite. It was observed that this evolution…
The elastic properties of $Cu-Al-Mn$ alloys with compositions along the $Cu_3Al \to Cu_2AlMn$ line and $bcc$-based structures, are studied by means of first-principles calculations. From the calculated elastic constants, the Zener's…
MAX phases are used on an industrial scale in the transportation, armour, and furnace development sectors, among others. However, data on the dynamical properties of these materials under varying temperature and pressure conditions are rare…
Using molecular dynamics simulations in a planar graphene sheet, we investigate the temperature dependence of its mechanical behavior under uniaxial tensile stress applied either along the armchair or the zigzag direction. Stress-strain…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…