Fracture analysis of pre-cracked graphene layer sheets using peridynamic theory

The peridynamic (PD) theory is a nonlocal reformulation of mechanics with various advantages over common approaches, mainly local continuum mechanics and molecular dynamics (MD). PD theory can capture phenomena at different dimensions, including nanoscale. However, limited studies have been performed by this theory in nanoscale, which have generally focused on the feasibility and accuracy of using PD in atomic-scale modeling. In the present study, based on the ordinary state-based peridynamic method, we investigate the fracture of pre-cracked single layer graphene sheets (SLGSs) under uniaxial tension. By simulating the exact atomic model of graphene, the failure strain and crack growth pattern in the zigzag and armchair directions in PD are compared with MD. We show that by considering some restrictions, these two methods have a good consistency with each other. Afterward, we study two different coarse-grained PD models and demonstrate this method can simulate the failure of graphene with acceptable accuracy. A significant reduction in simulation cost is an excellent point of the PD compared to the MD simulation model. Under these conditions, a massive atomic model with several million atoms can be easily simulated.