缺陷位置对单层石墨烯拉伸形变的影响

doi:10.19596/j.cnki.1001-246x.7704

计算物理 ›› 2018, Vol. 35 ›› Issue (4): 475-480.DOI: 10.19596/j.cnki.1001-246x.7704

缺陷位置对单层石墨烯拉伸形变的影响

马江将^1,2, 李克训^1,2, 周必成^1,2, 谷建宇^1,2, 贾琨^1,2

1. 中国电子科技集团第三十三研究所, 山西太原 030032;
2. 电磁防护材料及技术山西省重点实验室, 山西太原 030032

收稿日期:2017-05-24 修回日期:2017-10-15 出版日期:2018-07-25 发布日期:2018-07-25
作者简介:马江将(1988-),工程师,主要从事石墨烯、碳纳米管物理性能的研究,E-mail:mjj641951096@126.com
基金资助:
四川省军用技术再研发项目（zyf-2017-70）及山西省青年科技研究基金（2015021083）资助

Defect Location Effect on Tensile Behavior of Graphene

MA Jiangjiang^1,2, LI Kexun^1,2, ZHOU Bicheng^1,2, GU Jianyu^1,2, JIA Kun^1,2

1. No. 33 Research Institute of China Electronics Technology Group Corporation, Shanxi, Taiyuan 030032, China;
2. Shanxi Key Laboratory of Electromagnetic Protection Material and Technology, Shanxi, Taiyuan 030032, China

Received:2017-05-24 Revised:2017-10-15 Online:2018-07-25 Published:2018-07-25

摘要/Abstract

摘要： 采用AIREBO势函数，对含有多种空位缺陷的单层石墨烯进行分子动力学拉伸模拟，计算不同空位缺陷的位置和排布结构对单层石墨烯应力-应变的影响.结果表明：石墨烯拉伸过程中空位缺陷对其力学性能影响较大.石墨烯内缺陷位置、缺陷排布对拉伸过程中发生的撕裂现象有不同程度的影响.对比分析发现，远离石墨烯边界的空位缺陷对其力学稳定性影响较大.通过控制石墨烯中缺陷的位置，可实现对其力学性能的调控.

关键词: 石墨烯, 缺陷位置, 分子动力学, 应力应变

Abstract: Molecular dynamic (MD) simulations were performed to simulate stretching process of graphene containing defect in which AIREBO potential is used to describe interactions of atoms. We investigated defect location effect on tensile behavior of graphene. It shows that defect location has different influence on fracture process of graphene. Distance to boundary and arrangement of defect have great effect on mechanical stability of graphene. It suggests that mechanical property of graphene can be improved through location control of defect.

Key words: graphene, defect location, molecular dynamics, tensile strength

中图分类号:

TG115.5

马江将, 李克训, 周必成, 谷建宇, 贾琨. 缺陷位置对单层石墨烯拉伸形变的影响[J]. 计算物理, 2018, 35(4): 475-480.

MA Jiangjiang, LI Kexun, ZHOU Bicheng, GU Jianyu, JIA Kun. Defect Location Effect on Tensile Behavior of Graphene[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(4): 475-480.

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缺陷位置对单层石墨烯拉伸形变的影响

Defect Location Effect on Tensile Behavior of Graphene

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