Molecular Dynamics Simulations on Tension of Graphene and Graphite Containing Vacancies

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  • ITO Akihiko
    Graduate School of Science and Engineering, Ehime University
  • OKAMOTO Shingo
    Graduate School of Science and Engineering, Ehime University

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Other Title
  • 原子空孔を含むグラフェンとグラファイトの引張りに関する分子動力学シミュレーション

Abstract

We investigated the mechanical properties of graphene or graphite containing cluster-type vacancies or two single vacancies under tensile loading using molecular dynamics (MD) simulation. In the MD simulation, two types of potentials were used: the second-generational REBO potential for covalent bond and the Lennard-Jones potential for the interlayer interaction of graphite. We found that the tensile strength drastically decreases with increasing the size of vacancies, while the Young's modulus hardly changes. We also found that the slip deformation occurs in graphene containing vacancies under Zigzag tension, while that doesn't occur in pristine graphene until just before fracture. In addition, it was found that the tensile strength of graphene is affected by the slip deformation rather than by the distance between two single vacancies which are distributed in the loading direction or its traverse direction. Our results show that the displacements of atoms around the vacancy become a trigger that causes the slip deformation.

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