Mechanical and thermal stability of armchair and zig-zag carbon sheets using classical MD simulation with Tersoff potential

Abstract

In this work, the molecular dynamics method is implemented to study the temperature and edge effects on the atomic crack's growth in graphene nanosheet. Graphene nanosheets with armchair and zig-zag edges are simulated to this mechanical procedure. In our calculations, the atomic interactions of simulated carbon atoms are based on Tersoff potential. Simulation results show that nanosheets' edge is an important parameter in crack growth. Physically, graphene with armchair edge shows more resistance against atomic cracking in atomic simulations. In this structure, the final length of crack is 23.60 Å which is smaller than the zig-zag one at 300 K. Furthermore, the effects of temperature on the atomic crack of graphene nanosheets are studied. Our results show that by increasing the temperature from 300 K to 350 K, the atomic movements of carbon atoms increase; so, we concluded that the atomic stability of graphene nanosheets decreases by temperature increasing. Numerically, by 50 K temperature increasing in armchair/zig-zag graphene nanosheet, the crack length in this structure reaches to 28.32 Å/30.34 Å from 23.60 Å/28.91 Å value.