| 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 |
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| 引用本文： | 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. DOI: 10.3866/PKU.WHXB20110605 |
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| 作者姓名： | 刘云红 高亚军 王奋英 朱铁民 赵健伟 |
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| 作者单位： | Key Laboratory of Analytical Chemistry for Life Science (MOE), School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, P. R. China 210008 |
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| 基金项目： | 国家自然科学基金，国家重点基础研究发展计划(973)，江苏省自然科学基金 |
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| 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.
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| 关 键 词： | 银 原子线 分子动力学模拟 镶嵌势 纳米线 晶向 |
| 收稿时间： | 2010-12-06 |
| 修稿时间： | 2011-04-19 |
Molecular Dynamics Simulation of the Influence of Crystal Orientation on the Formation Probability of Silver Monoatomic Chains during Stretching |
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| 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(6): 1341-1345. DOI: 10.3866/PKU.WHXB20110605 |
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| Authors: | LIU Yun-Hong GAO Ya-Jun WANG Fen-Ying ZHU Tie-Min ZHAO Jian-Wei |
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| Affiliation: | Key Laboratory of Analytical Chemistry for Life Science (MOE), School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, P. R. China 210008 |
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| 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 in... |
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| Keywords: | Silver Linear atomic chain Molecular dynamics simulation Embedded atom method Nanowire Orientation |
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