Atomistic simulations of mechanical properties and fracture of graphene: A review

Material properties and fracture characteristics are among the most prominent parameters that should be considered for a wide range of graphene applications. This article reviews recent advances in theoretical studies on the mechanical properties and fracture behaviors of graphene, focusing on the effect of various simulation models. Most studies investigated single-layer graphene sheets (SLGSs) under uniaxial tensile tests using different common interatomic potentials, particularly AIREBO. Although researchers have examined a similar problem, specifically for pristine graphene, the differences in the reported values are considerable. These discrepancies are most evident in fracture strength, failure strain, and Young’s modulus. The cause of this issue has not been well explained in former research, and there are still controversies. So far, only a handful of studies have addressed this issue. The out-of-plane effects and defining different shapes for an initial defect/crack are some of the explored factors. This investigation helps to comprehend these points and somewhat clarifies the reasons for the discrepancies in the literature.