Atomistic simulation of Al-graphene thin film growth on polycrystalline Al substrate

Abstract The growth of Al-Graphene composite coatings on polycrystalline Al substrate was investigated by using classical molecular dynamics (MD) simulations. Unlike the diffusion behaviors on single crystal surface, most of adatoms were easily bound by the steps on polycrystalline Al surface, owing to the local accelerated energy. Both Ehrlich-Schwoebel (ES) barriers and the steering effect backed up the volmer-weber growth mode, which was consistent with the dynamic growth process observed in the deposit. The morphology of composite coatings was significantly affected by graphene flakes. Enrichment of graphene flakes gave rise to an increase of the local thickness, and graphene flakes only existed in Al grain boundaries. The size of Al grains in the composite coating visibly decreased when compared with that in the pure Al coating. This grain refinement and the mechanical property can be reinforced by the increase of graphene flakes.