Molecular dynamics based cohesive zone model for polycrystalline graphene

Abstract eng:
Current continuum models of graphene do not specifically include grain boundaries properties. Through molecular dynamics simulations of graphene bicrystals we develop cohesive zone models of graphene grain boundaries. This atomistic to continuum scale bridging, based on local averages of atomic quantities raises issues regarding the quantitative aspect of the derived laws due to the influence of the size of the volume elements. We address this issue and deal with the energetic consistency of the derived law by estimating the fracture toughness of the grain boundaries through a global energetic analysis. The two high angle grain boundaries investigated show fracture properties comparable to that of pristine graphene.

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