The Prediction of Mechanical Properties of Graphene by Molecular Mechanics and Structural Mechanics Method

Based on a new molecular structural mechanics model, the effective in-plane mechanical properties of monolayer graphene sheet is analytically analyzed in this paper. The energy equivalence between the basic cell of the atomic structure of graphene and the corresponding basic cell, defined in the homogenization of periodic cellular media, of its equivalent periodic framed structure is used to determine the mechanical properties of the equivalent structural members representing the C-C bonds of graphene. The resulting relationship between the mechanical parameters of the equivalent structural members and the force constants defined in molecular mechanics are different from those used in other molecular structural mechanics models. And these mechanical parameters yield more accurate effective mechanical properties of graphene, especially the Poisson ratio, than the existing molecular structural mechanics models.