Molecular Dynamics Study of the Formation of Solid Al–С Nanocomposites

Russian Journal of Physical Chemistry B, Vol. 12, No. 3, pp. 403–411

A. E. Galasheva, O. R. Rakhmanova, and L. A. Elshina

Abstract — Migration of graphene fragments along the aluminum matrix in the solid phase was studied by molecular dynamics. The structure of the Al–C nanocomposite grain was studied by statistical geometry. The distributions of the topological and metric characteristics of truncated polyhedra were calculated for the Al subsystem; the distributions for the polyhedra constructed at the centers of mass of the hypothetical geometrical neighbors were calculated for the carbon subsystem. The graphene fragments are concentrated at the structural grain boundaries. The nanocomposite grains are preferably separated by single-layer graphene rather than by the two-layer graphene membrane.

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