Effect of grain boundary and defect on mechanical properties of bicrystalline graphene

Abstract

The effects of grain boundary (GB) and defect on the deformation behaviors of graphene under tension or compression in directions perpendicular ([Formula: see text]-axis) or parallel ([Formula: see text]-axis) to GB are investigated by molecular dynamics (MD) simulation. The results show that the bicrystalline graphene can sustain more load under tension along [Formula: see text]-axis than along [Formula: see text]-axis, and that regardless of tensile directions, the yield strength of bicrystalline graphene with high misorientation angle is higher than that with low angle. Furthermore, we found that the effect of GB on the deformation behavior of graphene under compression strain along [Formula: see text]-axis is more obvious than that along [Formula: see text]-axis.