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

ORAL

Abstract

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.


*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.

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Presenters

  • Zongrui Pei

    • Oak Ridge National Laboratory

Authors

  • Zongrui Pei

    • Oak Ridge National Laboratory

  • Markus Eisenbach

    • Oak Ridge National Laboratory
    • National Center for Computational Sciences, Oak Ridge National Laboratory
    • Oak Ridge National Lab
    • MSTD, Oak Ridge National Lab

  • Ying Wai Li

    • Oak Ridge National Laboratory
    • Center for Computational Sciences, Oak Ridge National Lab

  • G. Malcolm Stocks

    • Materials Science & Technology Division, Oak Ridge National Lab
    • Oak Ridge National Laboratory