Mechanical Properties of Vacancy-containing Graphene and Graphite Estimated by Molecular Dynamics Simulations

摘要

Using molecular dynamics (MD) simulation, we investigated the mechanical properties of graphene and graphite, which contain cluster-type vacancies. We found that as the vacancy size increases, the tensile strength drastically decreases to at least 56% of that of pristine graphene, whereas Young's modulus hardly changes. In vacancy-containing graphene, we also found that slip deformation followed by fracture occurs under zigzag tension. In general, tensile strength decreases as the size of cluster-type vacancies increases. However, the tensile strength of graphene with a clustered sextuple vacancy increases as the vacancy disappears because slip deformation proceeds. Furthermore, we found that slip deformation by vacancies in graphite occurs less easily than in graphene. Our results suggest that the shape of vacancies affects the strengths of graphene and graphite.