Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (06): 1341-1345.doi: 10.3866/PKU.WHXB20110605

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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).

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