Citation: LIU Yun-Hong, GAO Ya-Jun, WANG Fen-Ying, ZHU Tie-Min, ZHAO Jian-Wei. Molecular Dynamics Simulation of the Influence of Crystal Orientation on the Formation Probability of Silver Monoatomic Chains during Stretching[J]. Acta Physico-Chimica Sinica, ;2011, 27(06): 1341-1345. doi: 10.3866/PKU.WHXB20110605 shu

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

1.
Key Laboratory of Analytical Chemistry for Life Science (MOE), School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, P. R. China 210008

Received Date: 6 December 2010
Available Online: 19 April 2011
Fund Project: 国家自然科学基金(20821063, 20873063, 51071084) (20821063, 20873063, 51071084) 国家重点基础研究发展计划(973) (2007CB936302, 2010CB732400) (973) (2007CB936302, 2010CB732400)江苏省自然科学基金(BK2010389)资助项目 (BK2010389)

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.
- Silver,
- Linear atomic chain,
- Molecular dynamics simulation,
- Embedded atom method,
- Nanowire,
- Orientation
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