相关论文: Birch's law at elevated temperatures

We compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. The calculated phonon…

We discuss two methods for exploring energy diffusion in lattices with finite temperature in this paper. The first one is the energy-kick (EK) method. To apply this method, one adds an external energy kick to a particle in the lattice, and…

We study a class of models for brittle fracture: elastic theory models which allow for cracks but not for plastic flow. We show that these models exhibit, at all finite temperatures, a transition to fracture under applied load similar to…

We present an ab-initio study of the temperature dependent elastic constants of BAs, a semiconductor that exhibits ultra-high thermal conductivity and is under investigation for thermal management in electronics. We test the consistency of…

We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…

Beta-PtO2 is a useful transition metal dioxide, but its fundamental thermodynamic and elastic properties remain unexplored. Using first-principles calculations, we systematically studied the structure, phonon, thermodynamic and elastic…

A thermodynamic measure of the fragility of liquids has recently (Ito et al ref.1) been defined in terms of the temperature dependence of the excess entropy of liquid over crystal, scaled by the excess entropy at the glass transition…

We compute the energy density at arbitrary temperature of the half plane Ising lattice with a boundary magnetic field $H_b$ at a distance $M$ rows from the boundary and compare limiting cases of the exact expression with recent calculations…

We describe high-Tc superconductivity in layered materials within a BCS theory as a BEC of massless-like Cooper pairons satisfying a linear dispersion relation, and propagating within quasi-2D layers of finite width defined by the charge…

A lack of regularity in the solution of the porous medium equation poses a serious challenge in its theoretical and numerical studies. A common strategy in theoretical studies is to utilize the pressure formulation of the equation where a…

We present a finite-temperature density functional theory investigation of the nonequilibrium transient electronic structure of warm dense Li, Al, Cu, and Au created by laser excitation. Photons excite electrons either from the inner shell…

Predicting the thermal conductivity of glasses from first principles has hitherto been a prohibitively complex problem. In fact, past works have highlighted challenges in achieving computational convergence with respect to length and/or…

Experimentally it is known that the bulk modulus, K, and shear modulus, \mu, of a granular assembly of elastic spheres increase with pressure, p, faster than the p^1/3 law predicted by effective medium theory (EMT) based on Hertz-Mindlin…

The transformation theory of optics and acoustics is developed for the equations of linear anisotropic elasticity. The transformed equations correspond to non-unique material properties that can be varied for a given transformation by…

Numerical modeling of strength and non-destructive testing of complex structures such as buildings, space rockets or oil reservoirs often involves calculations on extremely large grids. The modeling of elastic wave processes in solids…

We present a dynamic synchrotron X-ray imaging study of the effective temperature $T_{eff}$ in a vibrated granular medium. By tracking the directed motion and the fluctuation dynamics of the tracers inside, we obtained $T_{eff}$ of the…

Studying the physical properties of materials under high pressure and temperature through experiments is difficult. Theoretical simulations can compensate for this deficiency. Currently, large-scale simulations using machine learning force…

The characterization of the Galactic foregrounds has been shown to be the main obstacle in the challenging quest to detect primordial B-modes in the polarized microwave sky. We make use of the Planck-HFI 2015 data release at high…

A simple and popular Bridgman's model predicts a linear correlation between the thermal conductivity coefficient and the sound velocity of dense liquids. A proportionality coefficient proposed originally is fixed and independent of the…

Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, and thermal properties of cubic KB2H8 have been studied within the uniform pressure…