物理化学学报2011，Vol.27Issue(6)：1341-1345,5.
拉伸过程中晶向对银单原子线形成几率影响的分子动力学模拟
Molecular Dynamics Simulation of the Influence of Crystal Orientation on the Formation Probability of Silver Monoatomic Chains during Stretching
摘要
Abstract
We carried out molecular dynamics simulations using an embedded atom method to investigate the mechanical properties and structure deformation of silver nanowires during anisotropic stretching along the [100], [110], and [111] orientations. The simulation results show that the mechanical properties are different for the three crystal directions. Before breaking, linear atomic chains were observed for all three orientations. A total of 900 samples were investigated for a comprehensive understanding of the influence of orientation on the formation probability of linear atomic chains. Stretching along the [111] direction had a higher probability than that along the other two directions. This difference is explained by a stretching mechanism of the silver nanowire.关键词
银/原子线/分子动力学模拟/镶嵌势/纳米线/晶向Key words
Silver/ Linear atomic chain/ Molecular dynamics simulation/ Embedded atom method/Nanowire/ Orientation分类
化学化工引用本文复制引用
刘云红,高亚军,王奋英,朱铁民,赵健伟..拉伸过程中晶向对银单原子线形成几率影响的分子动力学模拟[J].物理化学学报,2011,27(6):1341-1345,5.基金项目
国家自然科学基金(20821063,20873063,51071084),国家重点基础研究发展计划(973)(2007CB936302,2010CB732400)及江苏省自然科学基金(BK2010389)资助项目 （20821063,20873063,51071084）
