期刊论文详细信息
SCRIPTA MATERIALIA 卷:124
Role of configurational entropy in body-centred cubic or face-centred cubic phase formation in high entropy alloys
Article
Anand, G.1  Goodall, R.1  Freeman, Colin L.1 
[1] Univ Sheffield, Dept Mat Sci & Engn, Sheffield S1 3JD, S Yorkshire, England
关键词: High entropy alloys;    Phase transformations;    Molecular Dynamics (MD);    Statistical mechanics;    Thermodynamics;   
DOI  :  10.1016/j.scriptamat.2016.07.001
来源: Elsevier
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【 摘 要 】

This study examines the comparative phase stability of transition and late transition element based high entropy alloys in body-centred cubic (BCC) or face-centred cubic (FCC) forms using a combined classical molecular dynamics and statistical mechanics based approach. Multi-configurational sampling was carried out using a hybrid genetic algorithm-molecular dynamics (GA-MD) based method. The calculations demonstrate that comparative BCC or FCC phase stability is influenced by configurational entropy. The present study also provides a theoretical explanation of the recently reported occurrence of BCC phase in CoCrFeNi HEA, where the high temperature structure may be retained. (C) 2016 Elsevier Ltd. All rights reserved.

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