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

AN Jam and NN Jam and M Izadifar and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 203, 111066 (2022).

DOI: 10.1016/j.commatsci.2021.111066

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.

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