三种典型结构金属的空位形成与迁移机制.pdfVIP

Applied Physics 应用物理, 2012, 2, 50-54 doi:10.4236/app.2012.22008 Published Online April 2012 (/journal/app) Formation and Migration Mechanism of the Vacancy in Three * Typical Structures Metal # Shuo Huang, Chuanhui Zhang , Jing Sun, Yaping Li, Zhenfeng Zhang, Jiang Shen Institute of Applied Physics, University of Science and Technology Beijing, Beijing Email: #ym23_24@ Received: Jan. 12th, 2012; revised: Feb. 3rd, 2012; accepted: Feb. 8th, 2012 Abstract: 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. Keywords: Lattice Inversion; EAM; Vacancy; Migration Mechanism 三种典型结构金属的空位形成与迁移机制* # 黄 烁，张川晖 ，孙 婧，李亚萍，张振峰，申 江 北京科技大学应用物理研究所，北京 Email: #ym23_24@ 收稿日期：2012 年1 月12 日；修回日期：2012 年2 月3 日；录用日期：2012 年2 月8 日 摘 要：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