Effect of non-bonded interactions on failure morphology of a defective graphene sheet

Molecular dynamics based atomistic modeling was performed to predict and quantify the effect of non-bonded interactions on the failure morphology of vacancy-affected sheets of graphene. A defective sheet of graphene containing vacancy defects was simulated in conjunction with the non-bonded interactions experienced due to the presence of a pristine sheet of graphene. In this study, the author revealed the mechanical properties and failure morphology of bilayer graphene sheets under the influence of single, double and multi-vacancy defects. It was concluded on the basis of atomistic simulations that non-bonded interactions as well as the stiffness of the pristine graphene sheet has significant impact on the failure morphology of the accompanied defective sheet of graphene. Non-bonded interactions in conjunction with defects can be further explored for modifying the brittle nature of graphene to ductile.