LAUSR

Abstract Aim of this research article was to study inter-granular fracture toughness of graphene containing edge crack. Molecular dynamics based simulations were performed in conjunction with AIREBO potential to study the crack tip behaviour in pristine and bi-crystalline graphene nanosheets. Higher value of linear dislocation density at the grain boundaries helps in improving the fracture toughness of bi-crystalline graphene, and trend was predicted to be independent of chirality vector in mode-I loading. Higher dislocation density imparts lower change in critical bond length with applied strain, which helps in improving resistance to crack growth. Additionally, switching between heptagon and pentagon rings positioning at the crack tip also helps in improving the fracture toughness of bi-crystalline graphene. Crack tip containing heptagon rings has positive effect on the fracture toughness of bi-crystalline graphene as compared to pentagon rings. Outcome of the analysis will provide new insights in fracture properties of bi-crystalline graphene that further helps in utilising graphene nanosheets in mechanically robust applications such as pressure barrier, nanocomposites and ion-separation.