Atomic Modeling and Simulation of AlCoCrCuFeNi Multi-principal-element Alloy

摘要：

　　Atomic structure model of bulk AlCoCrCuFeNi multi-principal-element alloy was build by following the principle of maximum entropy.Morse pair-potentials to describe the inter-atomic interaction among neighboring atoms in the alloy were generated directly from first-principles calculations within density-functional theory.Molecular statics simulation was carried out to achieve the optimized atomic configuration of AlCoCrCuFeNi alloy.The results show that the crystallographic behavior in lattice structure observed experimentally is just caused by the average of the disordered atomic position and composition in wide range since there is neither short-range nor long-range order in the local atomic arrangement of this kind of materials.

关键词： Multi-principal-element alloys AlCoCrCuFeNi Atomic modeling Molecular statics simulation

作者: S.Q.Wang

作者单位: Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China

会议类型: 国际会议

会议名称: the Chinese Materials Congress 2012(2012年中国材料大会(CMC2012))

会议地点: 太原

会议语种:英文

页码: 479-483

在线出版日期: 2012-07-13（万方平台首次上网日期，不代表论文的发表时间）