相关论文: A self-consistent thermodynamic model of metallic …

Self-consistent approach for interacting phonons description in lattice, which generalized Debye model, is proposed. Notion of "self-consistent" phonons is introduced, speed of which depends on temperature and is determined from non-linear…

Simple application of the Einstein model combined with the elastic description of solid state is developed. The frequency of quantum oscillators has been assumed as volume dependent and, furthermore, elastic energy terms of static character…

The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of…

This study introduces a framework that employs Gaussian Processes (GPs) to develop high-fidelity equation of state (EOS) tables, essential for modeling material properties across varying temperatures and pressures. GPs offer a robust…

Thermodynamic and electronic properties are obtained for a lattice-gas model fluid with self-consistent, partial, occupation of its sites; the self consistency consists in obtaining ionic configurations from grand-canonical Monte Carlo…

We study the temperature-dependent optical properties of gold over a broad energy spectrum covering photon energies below and above the interband threshold. We apply a semi-analytical Drude-Lorentz model with temperature-dependent…

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…

In this paper, we developed a thermodynamically consistent approach to account for the Gibbs energy of pure metallic element with thermal vacancy over wide temperature range. Taking body centered cubic (bcc) W for a demonstration, the…

The presented paper is an attempt to investigate the dynamical states of an hydrodynamical isothermal turbulent self-gravitating system using some powerful tools of the classical thermodynamics. Our main assumption, inspired by the work of…

Thermodynamic description of a model system with magnetoelastic coupling is presented. The elastic, vibrational, electronic and magnetic energy contributions are taken into account. The long-range RKKY interaction is considered together…

The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, computing this quantity from atomic-scale simulations is far from…

The Ising one-dimensional (1D) chain with spin $S=1/2$ and magnetoelastic interactions is studied with the lattice contribution included in the form of elastic interaction and thermal vibrations simultaneously taken into account. The…

We present a model to describe thermophysical and optical properties of two-temperature systems consisted of heated electrons and cold ions in a solid lattice that occur during ultrafast heating experiments. Our model is based on ab initio…

In this study methods of statistical thermodynamics were applied to white tin - grey tin equilibrium to find if there is any correlation between Debye temperature of an additive and its effect on the equilibrium. Gibbs free energy of the…

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 finite temperature effective potential of the Abelian Higgs Model is studied using the self-consistent composite operator method, which sums up the contributions of daisy and superdaisy diagrams. The effect of the momentum dependence of…

When analyzing thermodynamic and kinetic properties of crystals whose anisotropy is not large and the considered effects do not relate to the existence of singled-out directions in crystals, one may use a more simple model of an isotropic…

Using ab initio method we have studied the structural, elastic, electronic, optical and thermodynamic properties of AlB2 and TaB2. We have used plane wave pseudopotential with generalised gradient approximation as implemented in CASTEP…

In this paper, we present a simple and robust numerical method able to predict, with high accuracy, the photo-thermal effects occurring for a gold nanoparticles arrangement under externally applied strain. The physical system is numerically…

We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-functional-theory level. With the aid of a bespoke…