Problems in the thermodynamic description of real crystals

V. E. Panin, S. G. Psakh'e, A. I. Landa

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)1148-1154
Number of pages7
JournalSoviet Physics Journal
Volume25
Issue number12
DOIs
Publication statusPublished - Dec 1982

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Thermodynamics
thermodynamics
Crystals
crystals
perturbation theory
Crystal structure
crystal structure
frequency distribution
Molecular dynamics
isolation
Substitution reactions
substitutes
molecular dynamics
oscillations
interactions
Temperature
temperature

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Engineering(all)

Cite this

Problems in the thermodynamic description of real crystals. / Panin, V. E.; Psakh'e, S. G.; Landa, A. I.

In: Soviet Physics Journal, Vol. 25, No. 12, 12.1982, p. 1148-1154.

Research output: Contribution to journalArticle

Panin, V. E. ; Psakh'e, S. G. ; Landa, A. I. / Problems in the thermodynamic description of real crystals. In: Soviet Physics Journal. 1982 ; Vol. 25, No. 12. pp. 1148-1154.
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