Mechanical properties of defective γ-graphyne using molecular dynamics simulations

摘要

This paper explores the mechanical properties of perfect and defective γ-graphyne, a lattice of sp-sp~2-hybridized carbon atoms, as a graphene allotrope using the classical molecular dynamics simulations. These simulations are carried out on the basis of the Tersoff-Brenner potential function with the Nose-Hoover thermostat algorithm in canonical ensemble. In this examination, the influences of vacancy defects on mechanical properties of γ-graphyne such as Young's modulus, ultimate stress and strain and Poisson's ratio are studied. The results demonstrated lower strength and stiffness of this new graphene allotrope than those of graphene. Also, it is observed that in comparison with the mapped vacancy defects, the random vacancy ones are more responsible for the change in the mechanical properties of γ-graphyne. Furthermore, the fracture pattern of defective γ-graphyne is considered.