Atomic Modeling and Simulation of AlCoCrCuFeNi Multi-principal-element Alloy
作者单位：Shenyang National Laboratory for Materials Science Institute of Metal Research Chinese Academy of Sciences
会议名称：《中国材料大会2012》
会议日期：2012年
学科分类：07[理学] 070205[理学-凝聚态物理] 0702[理学-物理学]
基 金：supported by the National Basic Research Program of China (No. 2011CB606403) the National Natural Science Foundation of China (No. 50971119)
关 键 词：Multi-principal-element alloys AlCoCrCuFeNi Atomic modeling Molecular statics simulation
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.