Computational study of the formation of aluminum-graphene nanocrystallites

Abstract

The molecular dynamics method is used to study the formation of the Al/graphene nanocomposite in the structural grains of different size under the action of internal stresses. The behavior of graphene sheets inside an individual structural grain as well as in the process of two Al grains containing graphene are joined is investigated. The motion of graphene films, starting from the middle of the aluminum matrix, ends with their location at the crystallite boundaries. Graphene moves in the Al matrix along closely packed planes. In this case, graphene sheets acquire curvature. An intergrowth of graphene sheets is also observed. A contact between two Al-C nanocrystallites through a graphene interlayer is created. The self-diffusion coefficients of atoms and the partial potential energies increased with decreasing nanocrystallite size. The angular distribution of the nearest geometric neighbors and the distribution of distances to the nearest neighbors are determined using the construction of Voronoi polyhedra.