Molecular dynamics study on the mechanical response and failure behaviour of graphene: performance enhancement via 5–7–7–5 defects

Abstract

A one atom-thick sheet of carbon exhibits outstanding elastic moduli and tensile strength in its pristine form but structural defects which are inevitable in graphene due to its production techniques can alter its structural properties. These defects in graphene are introduced either during the production process or deliberately by us to tailor its properties. This article discusses the performance enhancement of graphene by introducing pentagon–heptagon–heptagon–pentagon (5–7–7–5) defects. The effect of geometrical parameters such as the nearest neighbour distance and angular orientation between 5–7–7–5 defects on the mechanical properties and failure morphology of graphene was investigated in the frame of molecular dynamics. The mechanical properties and failure morphology of graphene was predicted to be the function of geometrical parameters between 5–7–7–5 defects. It has been predicted from the current study that the brittle behaviour of graphene can be modified to ductile with well controlled distribution of 5–7–7–5 defects. Also it has been predicted that the mechanical properties of graphene can be altered by proper distribution of 5–7–7–5 defects.