A Molecular Dynamic Study of Nano-Fracture of C3N

Abstract

The recently synthesized two–dimensional C3N is a graphene–like two–dimensional material with remarkable electronic, optoelectronic, thermal, mechanical and chemical properties. Molecular dynamics (MD) simulation is used to investigate the fracture properties of C3N. Cracks with different geometry and orientations are used to investigate how the crack tip configuration and orientation impact the fracture properties of C3N. The results show that regardless of their initial orientation, at microscale cracks always tend to propagate along a zigzag direction. The MD results are used to estimate the critical energy release rate of C3N. The critical energy release rate of both armchair and zigzag cracks increases with the decrease of crack length when the crack length is less than 7 nm. The critical energy release rate for armchair and zigzag cracks longer than 7 nm is respectively 10.16 J/m2 and 8.52 J/m2 which are significantly lower than those of graphene.