含空位缺陷单壁碳纳米管断裂行为的有限元模拟

张续; 齐乐华; 舒扬; 付前刚; 李贺军

含空位缺陷单壁碳纳米管断裂行为的有限元模拟

1.
西北工业大学机电学院, 陕西西安 710072;
2.
西北工业大学材料学院, 陕西西安 710072

基金项目: 国家自然科学基金（51275417，51221001）.

详细信息

作者简介:
张续,硕士研究生.E-mail:zhangxu7513@163.com

通讯作者:
齐乐华,博士,教授.E-mail:qilehua@nwpu.end.cn

中图分类号: TB332
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- 文章访问数: 456
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- 被引次数: 0
出版历程
- 收稿日期: 2016-07-20
- 录用日期: 2016-12-26
- 修回日期: 2016-12-06
- 刊出日期: 2016-12-28

Simulation of the fracture behavior of single-walled carbon nanotubes with a single atom vacancy by the finite element method

1.
School of Mechanical and Electrical Engineering, Northwestern Polytechnical University, Xi'an 710072, China;
2.
School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an 710072, China

Funds: National Natural Science Foundation of China (51275417, 51221001).

摘要

摘要: 提出了碳碳键的断裂准则，建立了含空位缺陷碳纳米管的有限元模型，基于此断裂准则采用有限元方法对单壁碳纳米管的断裂行为进行了模拟研究，计算得到了碳纳米管的抗拉强度和极限应变，并研究了单原子空位缺陷对碳纳米管抗拉强度和极限应变的影响。结果表明理想单壁碳纳米管的抗拉强度约为100 GPa，极限应变约为20%。单原子空位缺陷显著降低了碳纳米管的抗拉强度和极限应变，使抗拉强度降低了20%~30%，极限应变降低了12%~18%，这也正是碳纳米管极限强度的实验结果远低于理论预测结果的原因。
- 单壁碳纳米管 /
- 空位缺陷 /
- 有限元法 /
- 抗拉强度 /
- 极限应变
Abstract: A finite element model of single-walled carbon nanotubes (SWCNTs) was established using ANSYS parametric design language, by which their fracture behavior was simulated on the platform of ANSYS using the criterion of the fracture of a carbon-carbon bond based on the Morse potential. The influence of a single atomic vacancy on the tensile strength and ultimate strain of SWCNTs was investigated. Results showed that the tensile strength and ultimate strain of perfect SWCNTs are about 120 GPa and 22%, respectively. Values for SWCNTs with the single vacancy are 20-30% and 12-18% less than those of the perfect ones. This is why the experimental tensile strengths of SWCNTs are far less than the theoretical predicted values. In addition, the tensile strengths of SWCNTs are anisotropic at large deformations, which agrees well with the simulation results obtained using molecular mechanics.
- Single-walled carbon nanotubes /
- Finite element method /
- Vacancy /
- Tensile strength /
- Ultimate strain.

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参考文献(15)

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