Abstract
本文应用陈氏晶格反演嵌入原子势(CLI-EAM)分析了面心、体心和六角三种典型结构金属的空位形成与迁移机制。结果表明，对于形成的最稳定双空位结构，面心结构的金属银为最近邻组态，体心结构的金属钼和六角结构的金属钪为最近邻组态或次近邻组态。对于单空位迁移机制，三种结构的金属均为最近邻迁移。对于双空位迁移机制，面心金属银保持最近邻双空位组态；体心金属钼为最近邻和次近邻双空位组态的相互转化；六角金属钪为最近邻和次近邻双空位组态的相互转化，或者是保持其原来的组态。 The formation and migration mechanisms of the vacancy for FCC, BCC and HCP metal are studied by Chen’s lattice inversion embedded-atom-method (CLI-EAM). The results show that the most stable, divacancy configuration of BCC and HCP metal are the first neighbor divacancy configurations (FNDC) or the second neighbor divacancy configurations (SNDC) while in FCC metal is FNDC. The single vacancy defect migration mechanism of all the metal is first neighbor migration. The divacancy mechanism of FCC metal Ag is FNDC, the divacancy mechanism of BCC metal Mo is FNDC and SNDC conversion, and the divacancy mechanism of HCP metal Sc is the transition between FNDC and SNDC or the initial configuration.
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