Semigrand canonical Monte Carlo simulation with Gibbs-Duhem integration technique for alloy phase diagrams

Atsushi Mori, Brian B. Laird, Yoshihiro Kangawa, Tomonori Ito, Akinori Koukitu

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Formulation is given for the Gibbs-Duhem integration (GDI) method in the semigrand canonical (SGC) ensemble, in which the total number of particles N is fixed with the specified chemical potential differences between species Δμi (≡μi-Δμi;i=2,3,. ..). Demonstration of the SGC Monte Carlo simulation with the GDI technique is given for a pseudo-binary semiconductor alloy, InxGa1-xN.

Original languageEnglish
Pages (from-to)49-57
Number of pages9
JournalMaterials Physics and Mechanics
Volume6
Issue number1
Publication statusPublished - Mar 1 2003
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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