单层石墨烯薄膜拉伸变形的分子动力学模拟

韩同伟; 贺鹏飞; 王 健; 吴艾辉

单层石墨烯薄膜拉伸变形的分子动力学模拟

1.
江苏大学理学院,江苏镇江 212013;
2.
同济大学航空航天与力学学院,上海 200092;
3.
贝尔法斯特女王大学机械与宇航工程学院贝尔法斯特 BT9 5AH 英国

基金项目: 江苏大学高级人才科研启动基金（10JDG034）；上海市科委基础研究重点项目基金（09JC1414400）.

详细信息

作者简介:
韩同伟（1979-）|男|山东人|博士|讲师|主要研究方向为微/纳米力学. E-mail: twhan@ujs.edu.cn

通讯作者:
贺鹏飞，教授.

中图分类号: TB127.1⁺1 TB 383
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出版历程
- 收稿日期: 2009-07-20
- 录用日期: 2010-08-25
- 修回日期: 2010-08-03
- 刊出日期: 2010-08-10

Molecular dynamics simulation of a single graphene sheet under tension

HAN Tong-wei | HE Peng-fei| WANG Jian|WU Ai-hui¹,

1.
Faculty of Science, Jiangsu University, Zhenjiang 212013, China;
2.
School of Aerospace Engineering and Applied Mechanics, Tongji University, Shanghai 200092, China;
3.
School of Mechanical and Aerospace Engineering|The Queen's University of Belfast, Belfast BT9 5AH, UK

Funds: Scientific Research Foundation for Advanced Talents of Jiangsu University of China (10JDG034) , and the Key Program of the Shanghai Committee of Science and Technology(09JC1414400)

More Information

Author Bio:
HAN Tong-wei (1979- ), male, Ph.D., Lecturer, engaged in the research of micro/nanomechanics. E-mail: twhan@ujs.edu.cn

Corresponding author: HE Peng-fei, Professor.

摘要

摘要: 采用Tersoff势对锯齿型（Zigzag）和扶手椅型（Armchair）单层石墨烯薄膜的单向拉伸力学性能进行了分子动力学模拟，得到薄膜应力应变演化关系，初步研究了其拉伸破坏变形机制。模拟结果表明:驰豫后的二维石墨烯薄膜并非完美的平面结构，表面不完全平整，出现类似波纹状褶皱。模拟计算得到锯齿型和扶手椅型石墨烯薄膜的杨氏模量分别为1031.36GPa和1058.42GPa，与文献报道结果一致。石墨烯薄膜在拉伸载荷作用下，薄膜边缘六角元胞首先转变为五角元胞形成缺陷，随着应变增大缺陷增多，碳-碳键逐渐断裂，最终导致薄膜破坏。
- 石墨烯 /
- 单层薄膜 /
- 拉伸力学性能 /
- 分子动力学
Abstract: The tensile mechanical properties of zigzag and armchair single graphene sheets were investigated by molecular dynamics simulation using the Tersoff bond-order interatomic potential. The tensile stressstrain curves of the sheets were obtained and analyzed. The deformation mechanism of the sheets under tension was also studied. Results show that the sheets are not perfectly flat after relaxation, but exhibit microscopic corrugations such as waves and ripples. The Young’ s modulus of the zigzag and armchair sheets are 1031.36GPa and 1058.42GPa, respectively, which are in very good agreement with results reported in the literature. It is also found that the defects are formed at the edges of graphene sheets under tension. These are induced by the transformation of the hexagonal carbon rings into pentagons. With a further increase in strain and number of defects, the graphene sheets finally fail through bond breaking.
- Graphene /
- Single sheet /
- Tensile mechanical properties /
- Molecular dynamics