Identification of elastic properties of interphase and interface in graphene-polymer nanocomposites by atomistic simulations

This study tackles the problem of identification of elastic continuum model by atomistic simulations for graphene polymer nanocomposite. The Atomistic Local IdentificAtion of Stiffness method, so-called ALIAS method, is developed to estimate the local stiffness tensor at all points of polymer graphene laminate nanocomposite. The ALIAS methodology is based on the measurement of continuum stress and strain tensors for given deformations of atomistic simulation box. The Murdoch-Hardy procedure is used to measure the continuum velocity and Cauchy’s stress tensor fields from atomistic quantities. In this study, the continuum displacement field that allows to compute the strain field is obtained by integration of the velocity field. Results suggest that the graphene can be modeled at continuum scale by a general imperfect interface with zero thickness. Moreover, the identification procedure reveals the existence of interphase on either side of the graphene with a thickness of 1 nm, which is one and a half times stiffer than the polymer bulk matrix. The identified continuum model is used to study the effective elastic properties of nanocomposites with sandwich microstructure. This study at continuum scale reveals a softening effect due the very low stiffness of slip along graphene plane. The softening due to the interfaces is preponderant in relation to the interphase stiffening. Finally, the continuum model also suggests that the wrinkling of graphene increases the stiffness of nanocomposites