Abstract

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 bicrystalline graphene sheet. The cohesive zone model is used to investigate the traction–separation law to understand the separation-work and strength of grain boundaries.

Volume Subject Area:
Mechanics of Solids, Structures, and Fluids
Keywords:
molecular dynamics (MD) simulations, bicrystalline graphene, grain boundaries, cohesive zone model (CZM), traction-separation law (TSL)
Topics:
Fracture (Materials), Fracture (Process), Grain boundaries, Graphene, Molecular dynamics simulation, Separation (Technology), Traction
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