Molecular Dynamics Simulation of Compression of Single-Layer Graphene

Physics of the Solid State, 2013, Vol. 55, No. 9, pp. 1976–1983. © Pleiades Publishing, Ltd., 2013.

Original Russian Text © A.E. Galashev, S.Yu. Dubovik, 2013, published in Fizika Tverdogo Tela, 2013, Vol. 55, No. 9, pp. 1859–1866.

A. E. Galashev and S. Yu. Dubovik

Abstract—The compression of a single-layer graphene sheet in the “zigzag” and “armchair” directions has been investigated using the molecular dynamics method. The distributions of the xy and yx stress components are calculated for atomic chains forming the graphene sheet. A graphene sheet stands significant compressive stresses in the “zigzag” direction and retains its integrity even at a strain of ~0.35. At the same time, the stresses which accompany the compressive deformation of single-layer graphene in the “armchair” direction are more than an order in magnitude lower than corresponding characteristics for the “zigzag” direction. A compressive strain of ~0.35 in the “armchair” direction fractures the graphene sheet into two parts.

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