物理化学学报 >> 2011, Vol. 27 >> Issue (06): 1341-1345.doi: 10.3866/PKU.WHXB20110605

理论与计算化学 上一篇    下一篇

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

刘云红, 高亚军, 王奋英, 朱铁民, 赵健伟   

  1. 南京大学化学化工学院, 分析化学教育部重点实验室, 南京 210008
  • 收稿日期:2010-12-06 修回日期:2011-04-01 发布日期:2011-05-31
  • 通讯作者: 赵健伟 E-mail:zhaojw@nju.edu.cn
  • 基金资助:

    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

Molecular Dynamics Simulation of the Influence of Crystal Orientation on the Formation Probability of Silver Monoatomic Chains during Stretching

LIU Yun-Hong, GAO Ya-Jun, WANG Fen-Ying, ZHU Tie-Min, ZHAO Jian-Wei   

  1. Key Laboratory of Analytical Chemistry for Life Science (MOE), School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, P. R. China 210008
  • Received:2010-12-06 Revised:2011-04-01 Published:2011-05-31
  • Contact: ZHAO Jian-Wei E-mail:zhaojw@nju.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20821063, 20873063, 51071084), National Key Basic Research Program of China (973) (2007CB936302, 2010CB732400), and Natural Science Foundation of Jiangsu Province, China (BK2010389).

摘要:

采用基于原子镶嵌势函数的分子动力学方法, 模拟了银纳米线沿[100]、[110]和[111]晶向拉伸过程中的空间原子结构和性能. 研究结果表明不同晶向的材料力学性质有显著不同, 屈服应力按照[111]、[110]和[100]依次降低. 从形变位图观察到纳米线在断裂前形成单原子线排列. 由900个分子动力学模拟样本统计得出沿三个晶向形成单原子线的几率, 其中沿[111]晶向形成单原子线的几率明显高于其他两个晶向. 本文从形变机理阐述了单原子线生成几率与晶向的依赖关系.

关键词: 银, 原子线, 分子动力学模拟, 镶嵌势, 纳米线, 晶向

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.

Key words: Silver, Linear atomic chain, Molecular dynamics simulation, Embedded atom method, Nanowire, Orientation

MSC2000: 

  • O641