First-principles study of multicomponent solid-solution alloys using Wang-Landau Monte Carlo method

Ordering transitions have an important influence on the physical properties of multicomponent alloys. Here, we present results of first-principle studies of ordering transitions and short-range order parameters in multicomponent concentrated solid-solution alloys using the Wang-Landau Monte Carlo method. As a first step, we tested the performance (accuracy and efficiency) of the combined Cluster-Expansion and Wang-Landau Monte Carlo (WL-CE) method. Secondly, the WL-CE method was used to calculate the transition temperature and short-range order parameters as a function of temperature. Finally, the possible correlations between the finite-temperature short-range order parameters and physical properties are explored.