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

: Jam, Amir Namazian; Jam, Negin Namazian; Izadifar, Mohammadreza; Rabczuk, Timon


Computational materials science 203 (2022), Art. 111066
ISSN: 0927-0256
Fraunhofer IWS ()
carbon doped polycrystalline h-BN; molecular dynamic; mechanical properties; initial crack; time step; grain size; fracture behaviour; crack speed; crack size

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.