Molecular Dynamics Study on the Effect of Defects upon Shear Properties of Graphene

被引：0
|
作者：
Ito, Akihiko [1 ]
Okamoto, Shingo [2 ]
机构：
[1] Toray Industries Ltd, Composite Mat Res Labs, Masaki 7913193, Japan
[2] Ehime Univ, Grad Sch Sci & Engn, Matsuyama, Ehime 7908577, Japan
来源：
ENGINEERING LETTERS | 2014年 / 22卷 / 02期
关键词：
graphene; molecular dynamics; nitrogen; sp(3) carbon; shear strength;
D O I：
暂无
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We investigated the shear properties of graphene containing point defects, such as vacancies, nitrogen atoms, and interlayer sp(3) carbons via molecular dynamics (MD) simulations. In the MD simulation, we used three types of potential functions: the second-generation reactive empirical bond order (REBO) potential for covalent C-C bonds, the Tersoff potential for covalent C-N bonds, and the Lennard-Jones potential for interlayer interactions in bilayer graphene. It was found that graphene is more sensitive to vacancy than sp(3) carbon or nitrogen atom unless these defects cluster in graphene.
引用
收藏
页码：87 / 93
页数：7
相关论文
共 50 条
  • [1] Molecular dynamics study on the effect of defects upon shear properties of graphene
    [J]. 1600, International Association of Engineers (22):
  • [2] Effect of topological defects on mechanical properties of graphene sheets: a molecular dynamics study
    Rajasekaran, G.
    Parashar, Avinash
    [J]. MATERIALS TODAY-PROCEEDINGS, 2018, 5 (02) : 6780 - 6788
  • [3] Molecular dynamics study on the relaxation properties of bilayered graphene with defects
    Wei Zhang
    Jiu-Ren Yin
    Ping Zhang
    Yan-Huai Ding
    Yong Jiang
    [J]. Bulletin of Materials Science, 2017, 40 : 1255 - 1261
  • [4] Molecular dynamics study on the relaxation properties of bilayered graphene with defects
    Zhang, Wei
    Yin, Jiu-Ren
    Zhang, Ping
    Ding, Yan-Huai
    Jiang, Yong
    [J]. BULLETIN OF MATERIALS SCIENCE, 2017, 40 (06) : 1255 - 1261
  • [5] Influence of line defects on relaxation properties of graphene: A molecular dynamics study
    Yin, Jiu-Ren
    Wu, Wen-Hu
    Xie, Wei
    Ding, Yan-Huai
    Zhang, Ping
    [J]. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2015, 68 : 102 - 106
  • [6] Effect of defects on mechanical properties of ψ-graphene nanotubes via molecular dynamics simulations
    Zhang, Shuai
    Wang, Zhiqiang
    Wang, Xiaochu
    [J]. PHYSICA B-CONDENSED MATTER, 2024, 674
  • [7] The effect of Stone-Thrower-Wales defects on mechanical properties of graphene sheets - A molecular dynamics study
    He, Linchun
    Guo, Siusiu
    Lei, Jincheng
    Sha, Zhendong
    Liu, Zishun
    [J]. CARBON, 2014, 75 : 124 - 132
  • [8] Effect of vacancy defects on the thermal conductivity of graphene nanoribbons: A molecular dynamics study
    [J]. Yang, P. (yangpingdm@ujs.edu.cn), 1600, Inderscience Publishers (06):
  • [9] Effect of Defects on Mechanical Properties of Graphene under Shear Loading Using Molecular Dynamic Simulation
    Rajabpour, A.
    Kimiagar, S.
    Tavazoee, F.
    [J]. PHYSICAL CHEMISTRY RESEARCH, 2015, 3 (04): : 299 - 304
  • [10] Effect of Nitrogen Atoms and Grain Boundaries on Shear Properties of Graphene by Molecular Dynamics Simulations
    Okamoto, Shingo
    Ito, Akihiko
    [J]. ENGINEERING LETTERS, 2014, 22 (03) : 142 - 148
12345