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

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Аннотация:

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.

Финансовые условия:
Some parts of this work was supported by "Research in the Future" Program from the Japan Society for the Promotion of Science in the Area of Atomic Scale Surface and Interface Dynamics and partially by SVBL.