物理化学学报 >> 2014, Vol. 30 >> Issue (11): 2015-2023.doi: 10.3866/PKU.WHXB201409101

理论与计算化学 上一篇    下一篇

不同孪晶界密度银纳米线拉伸形变行为的分子动力学模拟

孙倩, 杨熊博, 高亚军, 赵健伟   

  1. 南京大学化学化工学院, 生命分析国家重点实验室, 南京 210008
  • 收稿日期:2014-06-25 修回日期:2014-09-10 发布日期:2014-10-30
  • 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(21273113, 21121091)和国家科技支撑计划项目(2012BAF03B05)资助

Molecular Dynamics Simulation of the Deformation Behavior of Ag Nanowires with Different Twin Boundary Density under Tension Loading

SUN Qian, YANG Xiong-Bo, GAO Ya-Jun, ZHAO Jian-Wei   

  1. School of Chemistry and Chemical Engineering, State Key Laboratory of Analytical Chemistry for Life Science, Nanjing University, Nanjing 210008, P. R. China
  • Received:2014-06-25 Revised:2014-09-10 Published:2014-10-30
  • Contact: ZHAO Jian-Wei E-mail:zhaojw@nju.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (21273113, 21121091) and National Key Technology R&D Program of China (2012BAF03B05).

摘要:

采用分子动力学方法模拟了不同孪晶界密度银纳米线的拉伸形变行为, 分析了孪晶界密度对多晶银纳米线屈服强度、弹性模量和塑性变形机理的影响. 在弹性形变区域, 孪晶界的存在对杨氏模量变化的作用不明显. 在塑性形变阶段, 首先从表面边缘开始产生位错成核, 然后延伸并受阻于孪晶界. 在进一步拉伸载荷作用下, 孪晶界将作为位错源产生新的位错. 模拟结果表明, 银纳米线的强度与孪晶界和晶粒的尺寸有关. 孪晶界密度较小(即晶粒的长径比大于1)时, 此纳米线的屈服应力比单晶纳米线还要小, 只有当孪晶界密度较大时(即晶粒的长径比小于1), 孪晶界使得纳米线得到强化. 综合分析了孪晶界和晶粒尺寸对银纳米线的影响, 为构建高强度金属纳米线打下基础. 最后讨论了温度和拉伸速度对孪晶纳米线屈服应力所产生的影响, 随着温度的升高, 孪晶纳米线与单晶纳米线的屈服应力差先升高后趋于稳定; 当拉伸速度逐渐增大, 孪晶纳米线与单晶纳米线的屈服应力差先稳定后增大.

关键词: 银纳米线, 孪晶界, 单轴拉伸, 分子动力学模拟, 纳米器件, 长径比

Abstract:

The deformation mechanisms and mechanical tensile behavior of Ag nanowires containing different densities of parallel twin boundaries were investigated using molecular dynamics simulations. The effect of twin boundaries on the Young's modulus in nanowires was not obvious in the elastic deformation stage. After the elastic deformation stage, the initial dislocation from the edge of the free surfaces in nanowires resulted in plastic deformation. The existence of the twin boundary in nanowires will cause the spread of the dislocation and act as sources of dislocations with the assistance of the newly formed defects with further tension load. The simulation showed that the mechanical strength of Ag nanowires was highly dependent on the twin boundary spacing and the size of the grain, resulting from the aspect ratio between the spacing distance and the length of the cross-section. In particular, twinned Ag nanowires with small twin density (aspect ratio > 1) had small yielding stresses, even less than that of the single crystal Ag nanowires. Only with large twin density (aspect ratio < 1) can the nanowires be strengthened by the structure of the twin boundaries. We also investigated the effects of tensile rate and temperature on the yielding strength of the Ag nanowires. With increasing temperature, the difference of yielding stress between twinned nanowires and single crystal nanowires first increased and then decreased to a stable level. With increasing tensile rate, this difference showed the opposite trend.

Key words: Ag nanowire, Twin boundary, Uniaxial tension, Molecular dynamics simulation, Nanometer device, Aspect ratio

MSC2000: 

  • O641