Short-range order has an important influence on the physical properties of multicomponent alloys. Here, we present results of first-principle studies of the short-range order parameters in multicomponent concentrated solid-solution alloys using the Wang-Landau Monte Carlo method. The studied alloys include equal-atomic FeCo, FeCoNi, CoNiCr, etc. 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 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.
Research supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division. Calculations were performed at the Oak Ridge Leadership Computing Facility, Oak Ridge National Laboratory.