Pair-interactions in alloys

The embedded cluster Monte Carlo (ECMC) method which combines the Korringa-Kohn-Rostoker coherent potential approximation embedded cluster method (KKR-CPA-ECM) and the Monte Carlo method has been developed in order to study phase diagrams of binary alloys. The KKR-CPA-ECM provides interchange energies to the Monte Carlo code. In this thesis, a pair-interaction (PI) method is used to provide interchange energies to the Monte Carlo code. The code of the PI method is obtained based on the KKR-CPA-ECM code. The interchange energies of Cu0.5 Zn0.5 alloys are calculated with the PI method. The critical temperature and the phase boundary of Cu-Zn alloys are obtained by carrying out both Monte Carlo calculations with above interchange energies and the ECMC calculations. A comparison between the results of both methods is made.