Graphene allotropes have been of great interest due to their remarkable properties. In this study, we introduced a novel two-dimensional (2D) graphene allotrope, termed graphsene, which contains tetra-, penta-, and dodeca-carbon rings in the structure. Using molecular dynamics (MD) simulation, the mechanical properties of graphsene have been scrutinized with a structural model of 3960 atoms. The calculation is presented as tensile stress-strain graphs under thermal effect and various strain rates. The research indicates a reduction in the maximum stress with higher temperatures while bigger strain rates lead to stress increase. However, the anisotropic characteristics of this material are demonstrated with different stress changes in the \(x-\) and \(y-\) directions. The outcome is believed to develop more intensive research and experiments on this material in the future.

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A Molecular Dynamics Study on Mechanical Properties of Graphsene

  • Nguyen Minh Quan,
  • Vuong Van Thanh

摘要

Graphene allotropes have been of great interest due to their remarkable properties. In this study, we introduced a novel two-dimensional (2D) graphene allotrope, termed graphsene, which contains tetra-, penta-, and dodeca-carbon rings in the structure. Using molecular dynamics (MD) simulation, the mechanical properties of graphsene have been scrutinized with a structural model of 3960 atoms. The calculation is presented as tensile stress-strain graphs under thermal effect and various strain rates. The research indicates a reduction in the maximum stress with higher temperatures while bigger strain rates lead to stress increase. However, the anisotropic characteristics of this material are demonstrated with different stress changes in the \(x-\) and \(y-\) directions. The outcome is believed to develop more intensive research and experiments on this material in the future.