MOLECULAR DYNAMICS SIMULATION BASED COHESIVE ZONE REPRESENTATION OF INTERGRANULAR FRACTURE PROCESSES IN BICRYSTALLINE GRAPHENE

摘要

The fracture properties of various grain boundaries in graphene are investigated using the cohesive zone method (CZM). Molecular dynamics simulations are conducted using REBO2+S potential in order to develop a cohesive zone model for graphene grain boundaries using a double cantilever bicrys-talline graphene sheet. The cohesive zone model is used to investigate the traction-separation law to understand the separation-work and strength of grain boundaries.