Sequential multiscale model to study crack tip behavior in bi-crystalline graphene

Abstract

The aim of this research article is to develop a sequential multiscale model to study the inter-granular fracture behavior in bi-crystalline graphene. A multiscale model encompasses the microscale behavior at a macroscale level. A sequential multiscale model was developed by defining the traction separation law (TSL), using atomistic simulations, which was later on used to quantify damage in cohesive zone elements in continuum based finite element based simulations. Sequential multiscale models constitute developing bi-crystalline graphene configuration in the environment of molecular dynamics and capture the intergranular crack propagation in graphene. In the molecular dynamics based simulations, symmetrical and asymmetrical tilt grain boundaries were generated in conjunction with edge crack. The TSL derived from these simulations helps in improving the accuracy of continuum level models for predicting intergranular fracture. Spatial stress distribution in the vicinity of the crack tip as well as stress values were captured and compared for atomistic levels with a continuum level for the validation of sequential multiscale models.