Abstract
First-principles density functional theory (DFT) calculations were performed to investigate the effects of boron (B) and nitrogen (N) doping on the fracture behaviors of a series of symmetric graphene grain boundaries (STGBs) under biaxial straining. Doping was found to generally enhance the fracture strength of STGBs, which was shown to be attributed to dopants mechanically lowering the local stretching energy or chemically strengthening the critical bond. We also showed that doping may also induce crack deflection to further improve the fracture resistance of graphene grain boundaries (GBs). Furthermore, we showed that the presence of multiple B and N dopants in the pentagon-heptagon ring(s) can contribute to promoting intergranular fracture in the presence of a small prestrain along the GBs. Our findings clarify the role of B and N dopants in GBs strengthening of polycrystalline graphene.
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