This study has considered the two most important aspects of thermodynamic description of a real crystal. Until now, each of these has been analyzed in the literature only in isolation from the other. In the general case both factors must be considered within a unified approach. The calculation technique would proceed as follows: 1) The equilibrium atomic volume (Ω0) at fixed temperature is calculated within the framework of thermodynamic perturbation theory; 2) for known (Ω0) and atomic oscillation frequency values, which "correct" the pair interaction potential by means of the Debye-Waller factor, the molecular dynamics method is used to calculate the real crystal structure and frequency distribution; 3) substitution of these data in thermodynamic perturbation theory equations completes the iterative procedure of thermodynamic Gibbs potential calculation with consideration of the real crystal structure. Use of the proposed approach will permit a study of the structure and state of real crystal under arbitrary external conditions.
ASJC Scopus subject areas
- Physics and Astronomy(all)