Tailoring the failure morphology of 2D bicrystalline graphene oxide

Abstract

The aim of this article is to study the effect of oxide functionalisation on the failure morphology of bicrystalline graphene. Molecular dynamics based simulations in conjunction with reactive force field were performed to study the mechanical properties as well as failure morphology of different configurations of bicrystalline graphene oxide. Separate simulations were performed with hydroxyl and epoxide functionalisation, and later on the same simulations were extended to study the graphene oxide as a whole. The authors have predicted that epoxide functionalisation helps in transforming the catastrophic brittle behaviour into ductile. Failure morphologies depict that epoxide groups tend to boost the ductility through altering the fracture path and not affecting the grain boundaries either. Also, the epoxide to ether transformations were found to be the decisive mechanism behind the plastic response shown by epoxide groups. Simulations help in concluding a ductile failure for bicrystalline graphene in conjunction with oxidation of selective atoms in the nanosheet, which further opens new avenues for the application of these graphene sheets in nanodevices and nanocomposites.