Mechanical Properties of Vacancy-containing Graphene and Graphite using Molecular Dynamics Simulations

被引：0

作者：

Ito, Akihiko ^{[1
,2
]}

Okamoto, Shingo ^{[1
]}

机构：

[1] Ehime Univ, Grad Sch Sci & Engn, Mech Engn Course, 3 Bunkyo Cho, Matsuyama, Ehime 7908577, Japan

[2] Toray Industries Ltd, Composite Mat Res Labs, Masaki 7913193, Japan

来源：

INTERNATIONAL MULTICONFERENCE OF ENGINEERS AND COMPUTER SCIENTISTS, IMECS 2012, VOL I | 2012年

关键词：

Terms Graphene; graphite; molecular dynamics; vacancy; ELASTIC PROPERTIES; CARBON NANOTUBES; DEFECTS; STRENGTH;

D O I：

暂无

中图分类号：

TP18 [人工智能理论];

学科分类号：

081104 ; 0812 ; 0835 ; 1405 ;

摘要：

We investigated the mechanical properties of graphene and graphite containing vacancies under tensile loading using molecular dynamics (MD) simulations. In the MD simulations, we used two types of potential functions: the second-generation reactive empirical bond-order (REBO) potential for covalent C-C bond, and the Lennard-Jones potential for the interlayer interaction of graphite. The influence of the size and the distributional form of vacancies on the mechanical properties of graphene and graphite were studied. It was found that the tensile strength of graphene having randomly distributed vacancies with a vacancy density of 4%, decreased by 59%.

引用

页码：320 / 325

页数：6

共 18 条

[1] A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons [J].