Atomistic simulation and the mechanism of graphene amorphization under electron irradiation

Abstract

Real-time reconstruction of a divacancy in graphene under electron irradiation (EI) is investigated by nonequilibrium molecular dynamic simulation (NEMD). The formation of the amorphous structure is found to be driven by the generalized Stone-Wales transformations (GSWTs), i.e. C-C bond rotations, around the defective area. The simulation reveals that each step of the reconstruction can be viewed as a quasi-thermal process and thus the reconstruction from a point defect to an amorphous structure favors the minimum energy path. On the other hand, the formation of a high energy large defective area is kinetically dominated by the balance between its expansion and shrinkage, and a kinetic model was proposed to understand the size of the defective area. The current study demonstrates that the route of the reconstruction from the point defective graphene toward an amorphous structure is predictive, though under stochastic EI.