No 1, Vol. 6, 2003 
 

SEMIGRAND CANONICAL MONTE CARLO SIMULATION WITH
GIBBS-DUHEM INTEGRATION TECHNIQUE FOR ALLOY PHASE DIAGRAM

Atsushi Mori1, Brian B. Laird2, Yoshihiro Kangawa3, Tomonori Ito4 and Akinori Koukitu3

1 Department of Optical Science and Technology, Faculty of Engineering,
University of Tokushima, Tokushima 770-8506, Japan
2 Department of Chemistry, University of Kansas, Lawrence, KS 66045, U.S.A.
3 Department of Applied Chemistry, Faculty of Engineering,
Tokyo University of Agriculture and Technology, Tokyo 184-8588, Japan
4 Department of Physics Engineering, Faculty of Engineering,
Mie University, Mie 514-8507, Japan

Abstract

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

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