A More Direct Approach to Finding Phase Transitions in Realistic Alloy Models

ORAL

Abstract

Cluster expansions provide fast Hamiltonians, allowing for thermodynamic Monte Carlo searches for phase transitions. Monte Carlo simulations often converge slowly and require tuning. A simpler approach may be to use Wang-Landau sampling and compute the transition temperature directly from the partition function. The Wang-Landau algorithm has been successfully demonstrated for toy alloy models. We compare Wang-Landau sampling with thermodynamic Monte Carlo simulations for realistic cluster expansion models with many terms.

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Authors

  • Derek W. Ostrom

    Brigham Young University

  • Lance J. Nelson

    Brigham Young University - Idaho

  • Conrad W. Rosenbrock

    Brigham Young Univ - Provo, Department of Physics and Astronomy Brigham Young University, Department of Physics and Astronomy, Brigham Young University Provo, Brigham Young University

  • Gus L.W. Hart

    Brigham Young Univ - Provo, Department of Physics and Astronomy Brigham Young University, Brigham Young University, Provo UT, Department of Physics and Astronomy, Brigham Young University Provo, Department of Physics and Astronomy, Brigham Young University, Provo, UT 84602, Brigham Young University