First-principles calculation of heats of formation for Au-Cu, Au-Pd and Au-Ag alloys with thermal vibration effects

Tetsuo Mori, S. Takizawa, K. Terakura

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

By employing the Debye-Gruneisen model, the lattice vibration effects are incorporated into the first-principles scheme to calculate the heats of formation of disordered phases for Au-based alloys. Significant improvement over the previous results without lattice vibration effects is achieved for the Au-Cu system; this can be attributed to the fairly strong temperature dependence of the bulk modulus of constituent elements.

Original languageEnglish
Article number005
Pages (from-to)1473-1480
Number of pages8
JournalJournal of Physics: Condensed Matter
Volume5
Issue number10
DOIs
Publication statusPublished - 1993 Dec 1

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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