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

Abstract 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. Our method is readily applicable to the study of similar second-order phase transitions in other binary and multi-component systems.

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