Predicting the mechanical properties of multi-layered silicene by molecular dynamics simulations

S Rouhi and H Pourmirzaagha and A Farzin, MATERIALS RESEARCH EXPRESS, 6, 085004 (2019).

DOI: 10.1088/2053-1591/ab1b81

Molecular dynamics approach is used here to simulate the tensile test on the multi-layered silicene. To this end, the fracture and elastic properties of one- to five-layered armchair and zigzag silicenes are evaluated. It is shown that the fracture stress and stress of the multi- layered armchair silicene are larger than those of the zigzag one with the same number of layers. Besides, the fracture properties of the multi-layered armchair and zigzag silicenes are inversely related to the number of layers. Investigating the effect of the nanosheet dimension, it is observed that the elastic modulus of the multi-layered silicenes does not experience significant variation by the nanosheet size. Finally, following the fracture process of the armchair and silicene nanosheets, it is shown that the fracture initiates by appearing the vacancy and Stone-Wales defects in the structure of the nanosheets.

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