Investigating the mechanical properties of perfect and defective ψ-graphene: A molecular dynamics simulation

A Farzin and M Etemadi and S Mehran and S Rouhi, MATERIALS TODAY COMMUNICATIONS, 37, 106908 (2023).

DOI: 10.1016/j.mtcomm.2023.106908

Molecular dynamics simulation is used here to study the mechanical properties of perfect and defective psi-graphene. For this purpose, the defect is applied as circle, square, diamond, and triangle shapes removed from the center of the nanosheets. Moreover, some atoms are randomly removed from the nanosheet to model a nanosheet with vacancy defect. The influence of the defect on the mechanical properties of the nanosheet is investigated. It is shown that elastic modulus of the defective psi-graphene is smaller than the perfect one. However, the strain at which the nanosheet is ruptured increases by introducing the defect. Finally, the fracture process of the perfect and defective psi- graphene is plotted.

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