Molecular Dynamic Study of the Mechanism of Formation of 2D Carbon Nanostructures in a Solid Al–C Nanocomposite Grain
Russian Journal of Physical Chemistry A, 2016, Vol. 90, No. 12, pp. 2444–2448. © Pleiades Publishing, Ltd., 2016.
Original Russian Text © A.E. Galashev, L.A. Elshina, R.V. Muradymov, 2016, published in Zhurnal Fizicheskoi Khimii, 2016, Vol. 90, No. 12, pp. 1858–1863.
A. E. Galashev, L. A. Elshina, and R. V. Muradymov
Abstract — The behavior of graphene fragments in the structural fcc grains of aluminum was studied by molecular dynamics. In the course of structural relaxation, the graphene sheets united, twisted, and shifted toward the grain boundaries. The structure of the formed nanocomposite grain was studied in detail by statistical geometry. The distributions of Voronoi polyhedra according to the number of faces and of faces according to the number of sides were determined, including those after elimination of small-scale thermal fluctuations from the model. The angular distributions of the nearest geometrical neighbors were calculated, and the selfdiffusion coefficients were determined.