Numerical simulation of graphene fracture using molecular mechanics based nonlinear finite elements

A previously developed specialty molecular mechanics based finite element for graphene is extended to enable prediction of mechanical failure and crack propagation in graphene sheets. The failure mechanisms at the atomistic level are based on bond breaking and elimination of atomic interactions. The developed molecular finite element method is employed to simulate modes I, II and III types of fracture in finite size graphene. Numerical results investigate the effect of chirality, and quantify crack propagation.