Numerical Investigation of the Fracture Mechanism of Defective Graphene Sheets

Despite the unique occurrences of structural defects in graphene synthesis, the fracture mechanism of a defective graphene sheet has not been fully understood due to the complexities of the defects. In this study, the fracture mechanism of the monolayer graphene with four common types of defects (single vacancy defect, divacancy defect, Stone–Wales defect and line vacancy defect) were investigated systematically for mechanical loading along armchair and zigzag directions, by using the finite element method. The results demonstrated that all four types of defects could cause significant fracture strength loss in graphene sheet compared with the pristine one. In addition, the results revealed that the stress concentration occurred at the carbon–carbon bonds along the same direction as the displacement loading due to the deficiency or twist of carbon–carbon bonds, resulting in the breaking of the initial crack point in the graphene sheet. The fracture of the graphene sheet was developed following the direction of the breaking of carbon–carbon bonds, which was opposite to that of the displacement loading.