Molecular dynamics simulation of compression of single-layer graphene

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 $\sim$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 $\sim$0.35 in the “armchair” direction fractures the graphene sheet into two parts.