A new Wang-Landau approach to obtain phase diagrams for multicomponent alloys

Abstract

We develop an approach to apply Wang-Landau algorithm to multicomponent alloys in semi-grand-canonical ensemble. Although the Wang-Landau algorithm has great advantages over conventional sampling methods, there are few applications to alloys. This is because calculating compositions in semi-grand-canonical ensemble using the Wang-Landau algorithm requires a multi-dimensional density of states in terms of total energy and compositions. However, constructing the multi-dimensional density of states is difficult. In this study, we develop a simple approach to calculate the alloy phase diagram using Wang-Landau algorithm, and show that compositions in semi-grand-canonical ensemble require just some one-dimensional densities of states. Finally, we applied the present method to Cu-Au and Pd-Rh alloys and confirmed that the present method successfully describes the phase diagram with high validity and accuracy.