Atomistic simulation study of brittle failure in nanocrystalline graphene under uniaxial tension

摘要

We show that, using molecular dynamic simulations, nanocrystalline (NC) graphene fails by brittle fracture along grain boundaries under uniaxial tension at room temperature. Initiated from either a grain-boundary triple junction or an array of vacancies on a preferential grain boundary, fracture occurs by unzipping atomic bonds along a preferential grain boundary. In sharp contrast to NC metals, no mobile dislocations are generated throughout the entire loading process, and the deformation remains fully elastic (albeit nonlinear) until the breaking of the first atomic bond due to high local stress near the initiation defect sites. Breaking of the first atomic bond triggers a cascade of bond breaking events along a preferential grain boundary that leads to the final brittle fracture failure. For the NC graphene monolayer sheet with an average grain size of ∼25 nm considered here, the predicted uniaxial tensile strength is 96.2 ± 4.2 GPa, which is one of the highest among all polycrystalline materials.