A Lennard-Jones potential based cohesive zone model and its application in multiscale damage simulation of graphene reinforced nanocomposites

Abstract

A new mixed-mode cohesive zone model based on Lennard-Jones potential (LJCZM) is proposed to simulate the interface failure between graphene and epoxy matrix. The values of model parameters are obtained from a large number of molecular dynamics simulations, and a UMAT subroutine is programmed and validated to introduce this model into the ABAQUS platform. This process spans from the nanoscale to the microscale, which provides a new routine for the multiscale damage modeling of the graphene reinforced epoxy nanocomposite at microscale. In addition, the continuous damage phase-field model is used to simulate the matrix damage, and the values of model parameters are determined from the molecular dynamic simulations of the bulk epoxy at nanoscale. At last, the effects of parameters such as volume fraction, aspect ratio, orientation, and curvature of graphene nanoplatelets are investigated. The results indicate that the nanocomposite reinforced with high content and large aspect ratio graphene nanoplatelets presents the lower ultimate stress and fracture strain. In addition, the orientation and waviness of the graphene also significantly affect the mechanical properties of the nanocomposites. The nanocomposite reinforced with graphene platelets with greater waviness has higher stiffness and strength but lower toughness. The rationality and effectiveness of the model are verified through comparison with other existing results.