Influence of temperature and free edges on the mechanical properties of graphene

Abstract

A systematic molecular dynamics simulation study is performed to assess the effects of temperature and free edges on the ultimate tensile strength and Young's modulus of a single-layer graphene sheet. It is observed that graphene sheets at higher temperatures fail at lower strains, due to the high kinetic energy of atoms. A numerical model, based on kinetic analysis, is used to predict the ultimate strength of the graphene under various temperatures and strain rates. As the width of a graphene reduces, the excess edge energy associated with free edge atoms induces an initial strain on the relaxed configuration of the sheets. This initial strain has a greater influence on the Young's modulus of the zigzag sheet compared with that of the armchair sheets. The simulations reveal that the carbon–carbon bond length and amplitude of intrinsic ripples of the graphene increases with temperature. The initial out-of-plane displacement of carbon atoms is necessary to simulate the physical behaviour of a graphene when the Nosé–Hoover or Berendsen thermostat is used.