Mater.Phys.Mech.(MPM)
No 1, Vol. 29, 2016, pages 101-105

DISCLINATED RINGS AS STRUCTURAL UNITS
IN MD SIMULATION OF INTERCRYSTALLITE BOUNDARIES
IN GRAPHENE

.. Rozhkov, .L. Kolesnikova, .S. Orlova, L.V. Zhigilei, .. Romanov

Abstract

In this paper, we present a method of assembling intercrystallite boundaries in graphene from well-defined structural units containing the multipoles of non-hexagonal carbon rings (disclinations). We demonstrate that two types of intercrystallite boundaries are possible in graphene: those with misorientation between neighboring regions of the crystal and the others with a zero angle of misorientation. The misorientation is controlled by the type of disclination multipoles composing the intercrystallite boundaries. The energies of "5-8-5" boundaries, consisting of pentagonal and octagonal carbon rings, are calculated by molecular dynamics simulations.

Keywords: graphene; intercrystallite boundaries; structural units; carbon rings; disclination.

full paper (pdf, 1840 Kb)