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Title: 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. Furthermore our method is readily applicable to the study of similar second-order phase transitions in other binary and multi-component systems.

Authors:
ORCiD logo [1];  [1];  [1];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1505334
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Computer Physics Communications
Additional Journal Information:
Journal Volume: 235; Journal Issue: C; Journal ID: ISSN 0010-4655
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Chemical ordering; Wang–Landau Monte Carlo; Cluster expansion

Citation Formats

Pei, Zongrui, Eisenbach, Markus, Mu, Sai, and Stocks, G. Malcolm. Error controlling of the combined Cluster-Expansion and Wang–Landau Monte-Carlo method and its application to FeCo. United States: N. p., 2018. Web. doi:10.1016/j.cpc.2018.09.017.
Pei, Zongrui, Eisenbach, Markus, Mu, Sai, & Stocks, G. Malcolm. Error controlling of the combined Cluster-Expansion and Wang–Landau Monte-Carlo method and its application to FeCo. United States. doi:10.1016/j.cpc.2018.09.017.
Pei, Zongrui, Eisenbach, Markus, Mu, Sai, and Stocks, G. Malcolm. Wed . "Error controlling of the combined Cluster-Expansion and Wang–Landau Monte-Carlo method and its application to FeCo". United States. doi:10.1016/j.cpc.2018.09.017.
@article{osti_1505334,
title = {Error controlling of the combined Cluster-Expansion and Wang–Landau Monte-Carlo method and its application to FeCo},
author = {Pei, Zongrui and Eisenbach, Markus and Mu, Sai and Stocks, G. Malcolm},
abstractNote = {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.},
doi = {10.1016/j.cpc.2018.09.017},
journal = {Computer Physics Communications},
issn = {0010-4655},
number = C,
volume = 235,
place = {United States},
year = {2018},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on October 17, 2019
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