Abstract
Abstract Molecular dynamics simulations are used to study the mechanical properties of α-graphyne and α2-graphyne. The square and rectangular α-graphyne and α2-graphyne with different dimensions are modelled. It is seen that for both of the considered nanosheets, Young's modulus is smaller than along the armchair direction than along the zigzag direction. Similarly, zigzag α-graphyne has larger fracture strain than the armchair one. For the α2-graphyne, however, the fracture strain along the armchair direction is larger than zigzag direction. Besides, it is observed that Young's modulus of the α-graphyne is smaller than α2-graphyne for both of the armchair and zigzag structures. However, the α-graphyne possesses larger fracture strain than α2-graphyne. It is also seen that Young's modulus of the square α-graphyne and α2-graphyne nanosheet is not dependent on the nanosheet dimension. However, fracture strain and maximum stress of these nanosheets decrease by increasing the nanosheet size. Finally, the Poisson's ratio of the α-graphyne and α2-graphyne is obtained as large as 0.9 for some sizes.
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