Fracture behavior of hydrogen-functionalized silicene nanosheets by molecular dynamics simulations

S Rouhi, COMPUTATIONAL MATERIALS SCIENCE, 131, 275-285 (2017).

DOI: 10.1016/j.commatsci.2017.02.007

Molecular dynamics simulations are used to investigate the mechanical properties of the hydrogen-functionalized silicene nanosheets (silicane). The nanosheet elastic mddulus, fracture stress and strain are computed. It is shown that the mechanical properties of the silicene nanosheets degrade by functionalizing with hydrogen atoms. Comparing the mechanical properties of armchair and zigzag silicene and silicane nanosheets, it is shown that the armchair nanosheets have higher Young's modulus, fracture stress and fracture strains than the zigzag silicene and silicane nanosheets with the same dimensions. Following up the fracture pattern of the silicane nanosheets, a brittle behavior is observed for both of the armchair and zigzag nanosheets. It is also shown that the mechanical properties of the armchair and zigzag silicane has an inverse relation to the temperatures. (C) 2017 Elsevier B.V. All rights reserved.

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