The Gruneisen parameter for silver azide

Yu N. Zhuravlyov, V. M. Lisitsyn

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

A first-principle procedure is proposed to determine the Gruneisen parameter for a crystal by calculating the external pressure and the vibration spectrum as functions of the volume of a unit cell. In the gradient approximation of the electron density functional theory, on the basis of a linear combination of atomic orbitals, the elastic and the thermodynamic Gruneisen parameters of silver azide, which decrease with volume (with increasing pressure), are calculated with the use of the CRYSTAL09 code. The equilibrium values of the parameter γ0 for various cold equations of state of crystals and for the thermodynamic models used are, respectively, ~2. 3 and 1. 6.

Original languageEnglish
Pages (from-to)765-772
Number of pages8
JournalRussian Physics Journal
Volume54
Issue number7
DOIs
Publication statusPublished - Nov 2011

Keywords

  • compression modulus
  • entropy
  • equation of state
  • Gruneisen parameter
  • mode parameter
  • pressure
  • silver azide
  • specific heat

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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