Nitrogen doping and vacancy effects on the mechanical properties of graphene: A molecular dynamics study

Abstract

In this Letter, we used classical Molecular Dynamics (MD) simulations to investigate the tensile behavior of graphene. The validity of the proposed MD architecture is verified by comparing the simulation results with the available experimental results. By performing uniaxial tension simulations, we studied the effects of strain rate, chirality, nanoribbons width and number of atomic planes on the mechanical properties of graphene. We particularly investigated the effects of doped nitrogen atoms and point vacancies concentrations on the Youngʼs modulus and tensile strength of graphene. By plotting the deformation process of graphene at various strain levels, the failure behavior is discussed.