期刊
SCRIPTA MATERIALIA
卷 124, 期 -, 页码 90-94出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.scriptamat.2016.07.001
关键词
High entropy alloys; Phase transformations; Molecular Dynamics (MD); Statistical mechanics; Thermodynamics
类别
资金
- EPSRC [EP/L000202]
- University of Sheffield
- Engineering and Physical Sciences Research Council [EP/L000202/1, EP/L025213/1] Funding Source: researchfish
- EPSRC [EP/L025213/1, EP/L000202/1] Funding Source: UKRI
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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