Molecular dynamics investigation of the mechanical behavior of multi-layered graphyne and its family under tensile loading.

This paper aims to study the mechanical properties of the multi-layered graphyne and other members of the graphyne family under the uniaxial tensile loading. For this purpose, molecular dynamics simulations are used. The effects of the size and number of layers on the fracture and elastic properties are studied. It is shown that Young's modulus of the zigzag multi-layered graphyne is slightly larger than armchair one. Comparing the stress-strain curves of the multi-layered graphynes with different number of layers, it is observed that the fracture stress and strain of the nanosheets are inversely related to the number of layers. Investigating the influence of the number of acetylene linkage in the structure of the graphyne-n family on their mechanical properties, it is shown increasing the number of triple bonds leads to weakening the fracture stress and Young's modulus of the nanosheet.