硅掺杂对石墨烯薄膜拉伸力学性能的影响

doi:10.3969/j.issn.0253-2778.2014.03.013

中国科学技术大学学报 ›› 2014, Vol. 44 ›› Issue (3): 238-243.DOI: 10.3969/j.issn.0253-2778.2014.03.013

• 论著 • 上一篇

硅掺杂对石墨烯薄膜拉伸力学性能的影响

赵晓西，李军华，李煦阳，刘伟，李永池

1.中国科学技术大学近代力学系，安徽合肥 230027；2.郑州大学水利与环境学院，河南郑州 450001； 3.黄河水利科学研究院水利部黄河泥沙重点实验室，河南郑州 450003；4.郑州大学生命科学院生物工程系，河南郑州 450001

收稿日期:2013-02-02 修回日期:2013-06-07 接受日期:2013-06-07 出版日期:2013-06-07 发布日期:2013-06-07
通讯作者: 李永池
作者简介:赵晓西，女，1972年生，博士生/讲师. 研究方向：计算力学与结构力学. E-mail: zhaox09@mail.ustc.edu.cn
基金资助:
国家自然科学基金(51209101)资助.

Influence of silicon doping on mechanical properties of graphene sheets under tension

ZHAO Xiaoxi, LI Junhua, LI Xuyang, LIU Wei, LI Yongchi

1.Department of Modern Mechanics, University of Science and Technology of China, Hefei 230027;, China 2.School of Water and Environmental Engineering， Zhengzhou University, Zhengzhou 450001, China； 3.MWR Key Laboratory of Yellow River Sediment Research, Yellow River Institute of Hydraulic Research, Zhengzhou 450003, China； 4.Department of Bioengineering, School of Life Sciences, Zhengzhou University，Zhengzhou 450001, China

Received:2013-02-02 Revised:2013-06-07 Accepted:2013-06-07 Online:2013-06-07 Published:2013-06-07

摘要/Abstract

摘要： 采用Tersoff势对硅掺杂石墨烯薄膜的拉伸过程进行了分子动力学模拟，研究了不同硅掺杂比对扶手椅型和锯齿型石墨烯薄膜拉伸力学性能的影响，得到了相应的应力-应变关系以及拉伸破坏形态.研究结果表明，硅原子的替换掺杂对石墨烯薄膜杨氏模量的影响明显，其拉伸极限应变和拉伸强度随着硅原子掺杂比的增大而显著减小.

关键词: 硅掺杂, 石墨烯, 拉伸性能, 分子动力学

Abstract: Using Tersoff potential, the stretch process of silicon doped graphene sheets were simulated via molecular dynamics simulation. The influence of silicon doping on the tensile properties of graphene sheets were analyzed by changing the silicon doping ratios of the armchair and zigzag graphene sheets respectively, and the corresponding stress-strain relationships and tensile failure modes were obtained. The results indicate that silicon substitution in graphene has an obvious effect on its Youngs modulus, and that the ultimate tensile strain and tensile strength of grapheme sheets were significantly reduced due to the increase in silicon substitution ratios respectively.

Key words: silicon doping, graphene, tensile properties, molecular dynamics

中图分类号:

赵晓西，李军华，李煦阳，刘伟，李永池. 硅掺杂对石墨烯薄膜拉伸力学性能的影响[J]. 中国科学技术大学学报, 2014, 44(3): 238-243.

ZHAO Xiaoxi, LI Junhua, LI Xuyang, LIU Wei, LI Yongchi. Influence of silicon doping on mechanical properties of graphene sheets under tension[J]. Journal of University of Science and Technology of China, 2014, 44(3): 238-243.

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硅掺杂对石墨烯薄膜拉伸力学性能的影响

Influence of silicon doping on mechanical properties of graphene sheets under tension

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