陕西师范大学学报（自然科学版）2005，Vol.33Issue(4)：66-71,6.
面心立方金属中点缺陷的MAEAM模拟
Atomistic simulation of point defects in face centered cubic metals using MAEAM potential
摘要
Abstract
From the system energy minimization, the stable configuration and the rule of migration of mono-vacancy, di-vacancy and a single self-interstitial atom are analyzed using the modified analytical embedded atom method (MAEAM) combined with the molecular dynamics simulation in Al, Ni, Cu,Ag, Au and Pb. The results show that only the first-nearest neighbor di-vacancy is the stable configuration of di-vacancy. Compared with the mono-vacancy, the first-nearest neighbor di-vacancy is Ni, Cu, Ag and Au, but the body-centered configuration is favorable in Al and Pb. However compared with mono-vacancy, the single self-interstitial atom is also difficult to form.关键词
点缺陷/形成能/迁移能/改进分析型/嵌入原子法/分子动力学模拟Key words
point defect/formation energy/migration energy/modified analytical/embedded atom method/molecular dynamic simulation分类
数理科学引用本文复制引用
宋祥磊,张晓军,张建民,徐可为..面心立方金属中点缺陷的MAEAM模拟[J].陕西师范大学学报（自然科学版）,2005,33(4):66-71,6.基金项目
国家重点基础发展计划资助项目(2004CB619302) （2004CB619302）
国家自然科学基金资助项目(50271038) （50271038）
