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

3 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

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Phase diagrams
phase diagrams
Chemical potential
Demonstrations
simulation
Semiconductor materials
formulations
Monte Carlo simulation

All Science Journal Classification (ASJC) codes

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

Cite this

Semigrand canonical Monte Carlo simulation with Gibbs-Duhem integration technique for alloy phase diagrams. / Mori, Atsushi; Laird, Brian B.; Kangawa, Yoshihiro; Ito, Tomonori; Koukitu, Akinori.

In: Materials Physics and Mechanics, Vol. 6, No. 1, 01.03.2003, p. 49-57.

Research output: Contribution to journalArticle

Mori, Atsushi ; Laird, Brian B. ; Kangawa, Yoshihiro ; Ito, Tomonori ; Koukitu, Akinori. / Semigrand canonical Monte Carlo simulation with Gibbs-Duhem integration technique for alloy phase diagrams. In: Materials Physics and Mechanics. 2003 ; Vol. 6, No. 1. pp. 49-57.
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