Role of configurational entropy in body-centred cubic or face-centred cubic phase formation in high entropy alloys
Role of configurational entropy in body-centred cubic or face-centred cubic phase formation in high entropy alloys
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DOI：
10.1016/j.scriptamat.2016.07.001
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发表时间：
2016-11-01
影响因子：
6
通讯作者：
Freeman, Colin L.
中科院分区：
文献类型：
--
作者：
Anand, G.;Goodall, R.;Freeman, Colin L.
本研究采用经典分子动力学和统计力学相结合的方法，研究了体心立方（BCC）或面心立方（FCC）形式的过渡和后过渡元素基高熵合金的相稳定性。多构型采样进行了混合遗传算法-分子动力学（GA-MD）为基础的方法。计算表明，BCC或FCC相的相对稳定性受构型熵的影响。本研究还提供了一个理论解释最近报道的BCC相的发生在CoCrFeNi HEA，高温结构可能会保留。(C)2016爱思唯尔有限公司版权所有
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.