Semigrand Canonical Monte Carlo Simulation with Gibbs-Duhem Integration Technique for Alloy Phase Diagram


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.