Atomistic and continuum modelling of temperature-dependent fracture of graphene

This paper presents a comprehensive molecular dynamics study on the effects of nanocracks (a row of vacancies) on the fracture strength of graphene sheets at various temperatures. Comparison of the strength given by molecular dynamics simulations with Griffith's criterion and quantized fracture mechanics theory demonstrates that quantized fracture mechanics is more accurate compared to Griffith's criterion. A numerical model based on kinetic analysis and quantized fracture mechanics theory is proposed. The model is computationally very efficient and it quite accurately predicts the fracture strength of graphene with defects at various temperatures. Critical stress intensity factors in mode I fracture reduce as temperature increases. Molecular dynamics simulations are used to calculate the critical values of integral () of armchair graphene at various crack lengths. Results show that depends on the crack length. This length dependency of can be used to explain the deviation of the strength from Griffith's criterion. The paper provides an in-depth understanding of fracture of graphene, and the findings are important in the design of graphene based nanomechanical systems and composite materials.