Molecular dynamics study on the crack propagation in carbon doped polycrystalline boron-nitride nanosheets

In this paper, we carried out molecular dynamic (MD) simulations to study the crack growth and its effects on the mechanical properties of carbon doped polycrystalline boron-nitride nanosheets. We also quantified the influence of the grain and crack size on the mechanical responses. Therefore, models of polycrystalline carbon-doped h-BN with primary center crack are tested. In the models with bigger cracks, we observe a linear hardening until fracture occurs completely. Furthermore, the crack propagation speed during the fracture process is measured.