https://www.elibrary.ru/title_about_new.asp?i Materials physics and mechanics Механика и физика материалов 1605-8119 6 Semigrand Canonical Monte Carlo Simulation with Gibbs-Duhem Integration Technique for Alloy Phase Diagram Semigrand Canonical Monte Carlo Simulation with Gibbs-Duhem Integration Technique for Alloy Phase Diagram Mori Laird Kangawa Ito Koukitu The University of Tokushima University of Kansas Tokyo University of Agriculture and Technology Mie University 10 04 2003 6 1 49 57

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 ∆µi (≡µi -∆µ1 ;i =2,3,...). Demonstration of the SGC Monte Carlo simulation with the GDI technique is given for a pseudo-binary semiconductor alloy, Inx Ga1-x N.

 Gibbs-Duhem integration method GDI technique Monte Carlo simulation