Prediction of fracture toughness and crack propagation of graphene via coupling of boundary element and nonlinear beam element

A new approach of multi-scale simulation via coupling of boundary element and finite element is proposed to predict fracture toughness and crack propagation of a single layer graphene sheet. In this simulation a molecular dynamics-based nonlinear beam element is developed for the atomistic model near the crack tip, whereas a special two-dimensional boundary element is employed for the continuum model in the remaining field of the cracked...