相关论文: Birch's law at elevated temperatures

The high-pressure and high-temperature thermodynamic properties of iridium are studied using density functional theory in combination with the quasi-harmonic approximation, where both the contributions to the free energy of phonons and of…

We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disordered local moments picture and ab initio molecular dynamics…

Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…

To study temperature dependent elastic constants, a new computational method is proposed by combining continuum elasticity theory and first principles calculations. A Gibbs free energy function with one variable with respect to strain at…

The leading order "temperature" of a dense two dimensional granular material fluidised by external vibrations is determined. An asymptotic solution is obtained where the particles are considered to be elastic in the leading approximation.…

We have studied numerically the evolution of the zero temperature vibrational spectra of single-component solids with pressure using various model potentials with power law (type A) or exponential (type B) repulsive part. Based on these…

Understanding the electronic transport properties of iron under high temperatures and pressures is essential for constraining geophysical processes. The difficulty of reliably measuring these properties under Earth-core conditions calls for…

A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one…

The lead chalcogenides represent an important family of functional materials, in particular due to the benchmark high-temperature thermoelectric performance of PbTe. A number of recent investigations, experimental and theoretical, have…

We develop a theory of the effective disorder temperature in glass-forming materials driven away from thermodynamic equilibrium by external forces. Our basic premise is that the slow configurational degrees of freedom of such materials are…

Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure effect up to 50 GPa. The lattice constants were found to be…

We develop the multi-band BCS model of superconductivity in the ultrathin films using the orthogonal tight-binding approximation for constructing the electron wavefunctions. This allows for relatively simple determination of the band…

Platinum is widely used as a pressure calibration standard. However, the established thermal EOS has uncertainties, especially in the high $P$-$T$ range. We use density functional theory to calculate the thermal equation of state of…

A standard calculation of the energy density of heavy stable particles that may pair-annihilate into light particles making up thermal medium is performed to second order of coupling, using the technique of thermal field theory. At very low…

Ab initio calculations based on the Density Functional Theory are used to show that the Debye frequency is a linear function of density to a high accuracy for several elemental solids at pressures (at least) up to 360 GPa. This implies that…

We carried out numerical experiments on a one-dimensional driven lattice gas to elucidate the statistical properties of steady states far from equilibrium. By measuring the bulk density diffusion constant $D$, the conductivity $\sigma$, the…

A crystal plasticity theory was developed for use in simulations of dynamic loading at high pressures and strain rates. At pressures of the order of the bulk modulus, compressions o(100%) may be induced. At strain rates o(10^9)/s or higher,…

We report on an experimental study of the Faraday instability in a vibrated fluid layer situated over a permeable and rough substrate, consisting either of a flat solid plate or of woven meshes having different openings and wire diameters,…

We compute how elastic deformations of optical fibers affect light propagation therein. Specifically, we consider differences in wave-guiding properties of straight fibers subject to different external temperatures, pressures, and…

Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…