Comparative Study of Various Defects in Monolayer Graphene Using Molecular Dynamics Simulation

Abstract

The present study uses the molecular dynamics approach to study the various defects available in graphene sheet and also to record its effect on the strength and stiffness of graphene. The graphene sheet is uniaxially deformed in its armchair and zigzag direction. In order to examine the fracture behaviour of defective graphene, molecular dynamics (MD) simulations based on AIREBO interatomic potential field and Nose-Hoover thermostat and barostat techniques are implemented. The present study shows that with the introduction of the defects, the fracture/yield strength of graphene reduces up to some extent in both of its direction. However, the presence of crack reduces the strength of graphene significantly more. Further, the study also concludes that the graphene withholds much higher stress when loaded in its zigzag direction in comparison with loading it in armchair direction.