Error controlling of the combined Cluster-Expansion and Wang–Landau Monte-Carlo method and its application to FeCo

Journal Article · 17 October 2018 · Computer Physics Communications

DOI: https://doi.org/10.1016/j.cpc.2018.09.017 · OSTI ID:1505334

Pei, Zongrui  ^[1]; Eisenbach, Markus ^[1]; Mu, Sai ^[1]; Stocks, G. Malcolm ^[1]

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1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Simulating order–disorder phase transitions in magnetic materials requires the accurate treatment of both the atomic and magnetic interactions, which span a vast configuration space. Taking FeCo as a prototype system, we demonstrate that this can be accurately and efficiently addressed by the combined Cluster-Expansion method and Wang–Landau algorithm. All involved key parameters in this method are carefully tested. Based on these tests, error controlling approaches are also developed. Furthermore our method is readily applicable to the study of similar second-order phase transitions in other binary and multi-component systems.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
• Sponsoring Organization: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: AC05-00OR22725
• OSTI ID: 1505334
• Alternate ID(s): OSTI ID: 1635836
• Journal Information: Computer Physics Communications, Vol. 235, Issue C; ISSN 0010-4655
• Publisher: ElsevierCopyright Statement
• Country of Publication: United States
• Language: English