The mechanical responses of tilted and non-tilted grain boundaries in graphene

Various mechanical characteristics of tilted and non-tilted grain boundaries in graphene were investigated under tension and compression in directions perpendicular and parallel to the grain boundaries using molecular dynamics simulation. In contrast to the non-tilted grain boundary and the pristine graphene, the mechanical response of tilted grain boundary was observed to be quite unique under perpendicular tension, exhibiting distinct crack propagation prior to tensile failure and the subsequent pattern of incomplete fracture. These features are manifested as a remarkable decrease in the slope and a rugged pattern in the stress–strain curves. The characteristic of incomplete fracture was striking especially for large misorientation angles with formation of long monoatomic carbon chains, suggesting a methodology for feasible production of the monoatomic carbon chains that have been difficult to synthesize and extract. Under perpendicular compression, the folding of the sheet occurred consistently along grain boundaries during the entire process, indicating a tunable folding, while the folding line wandered extensively for pristine graphene. Under parallel compression, we found that folding along grain boundaries disturbed the bending of the graphene substantially for intrinsic reinforcement.