Microscopic Derivation of the Equation of State for Perfect Crystals

摘要

This paper is devoted to obtaining of the thermodynamic equation of state. The approach based on the particles dynamics method is considered. According to this approach it is proposed to analyze the simple discrete systems as models for materials behavior. Microscopic analogues of the macroscopic values like stress tensor, pressure, volume and thermal energy are introduced. Averaging of such values are conducted. In this way the desired equation of state in Mie-Gruneisen form is derived. The dependence of Gruneisen function on volume is obtained and compared with experimental data. More precise equation of state essential in case of tensile deformation is obtained.