Related papers: Thermoelastic properties of $\alpha$-iron from fir…
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…
Recent experimental data on the diffusion coefficient of carbon in alpha-iron below liquid nitrogen temperature (LNT) question the classical approach to the observed temperature dependence. As the temperature is lowered below LNT, the…
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…
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…
Thermodynamics of a pseudospin-electron model without correlations is investigated. The correlation functions, the mean values of pseudospin and particle number, as well as the thermodynamic potential are calculated. The calculation is…
We derive expressions for classical isothermal and adiabatic elastic constants for periodic systems with the boundary contributions included explicitly. The potential-dependent part of these expressions is written in terms of potential…
To analyze nonidealities inherent to degenerate plasma, a quantum collective approach is developed. Thermodynamic functions of a system of partially degenerate electrons and strongly coupled ions are derived from first principles. The model…
This paper investigates the qualitative properties of thermoelastic plates modeled by the second-gradient theory with a Type I heat equation. We establish the exponential stability of the solutions. Our main contribution is to prove that…
We compute the equilibrium crystal structure and phase stability of iron at the alpha(bcc)-gamma(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures…
The thermal properties of silver are calculated within the quasi-harmonic approximation, by using phonon dispersions from density-functional perturbation theory, and the pseudopotential plane-wave method. The resulting free energy provides…
Computational studies of the thermodynamic properties of materials at the mesoscopic and macroscopic scales -- involving lengths and times of at least $\mu$m and $\mu$s, respectively -- rely on a coarse-graining approximation such that only…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
The thermodynamic properties of hcp-iron ({\epsilon}-Fe) are essential for investigating planetary cores' internal structure and dynamic properties. Despite their importance to planetary sciences, experimental investigations of…
The thermal properties of bulk copper are investigated by performing ab initio DFT and DFPT calculations and using the quasiharmonic approximation for the free energy. Using both the LDA and the GGA for the exchange-correlation potential,…
Dynamics and thermodynamics of the model with local anharmonism in the case of absence of the electron (Hubbard) correlation is investigated in the present work. The correlation functions, mean values of pseudospin and particle number as…
Several thermodynamic properties of ice Ih, II, and III are studied by a quasi-harmonic approximation and compared to results of quantum path integral and classical simulations. This approximation allows to obtain thermodynamic information…
The thermoelectric properties of a molecular junction model, appropriate for large molecules such as fullerenes, are studied within a non-equilibrium adiabatic approach in the linear regime at room temperature. A self-consistent calculation…
Thermodynamic properties of the electron-positron plasma (or gas) at high and very high temperatures are investigated. To achieve this goal we have derived a number of analytical formulas for the Fermi-Dirac distribution functions (or…
The ion-ion dynamical structure factor and the equation of state of warm dense aluminum in a two-temperature quasi-equilibrium state, with the electron temperature higher than the ion temperature, are investigated using molecular-dynamics…
We present the theoretical study of thermodynamical properties of fcc-Cu(001) substrate covered by iron-cobalt monolayer as well as by incomplete iron layer. The effective two-dimensional Heisenberg Hamiltonian is constructed from first…