Practical Molecular Dynamic Simulation of Monolayer Graphene with Consideration of Structural Defects

摘要

Molecular dynamic simulation method has been employed to consider the mechanical properties of pristine and defected armchair and zigzag monolayer graphene sheets under tension and compression. Effects of Stone Wales (SW), Cell deformed (CD) and cell vacancy (CV) defects on ultimate stress and strain of graphene sheets have been considered. Obtained results indicate that zigzag graphene sheet has higher elastic modulus and stiffness than armchair type. Three SW defects have the highest destructive effect on ultimate stress and strain of zigzag graphene sheet while CV defect reveals the highest reducing effect on those of armchair type.