On the Mechanical Properties of the Graphdiyne Nanotubes: a Molecular Dynamics Investigation

In this paper, the mechanical properties of the graphdiyne nanotubes are investigated. For this purpose, molecular dynamics simulations are used to simulate the tensile test on the graphdiyne nanotubes. The effects of chirality, diameter, length, temperature, and vacancy defect on the stress-strain curves and Young’s modulus of the graphdiyne nanotubes are investigated. Two different behaviors are observed in the stress-strain behavior of the nanotubes. In the first type, the fracture happens suddenly by breaking all of the bonds and in the second type, the fracture happens gradually in several steps by breaking some bonds and forming some newer bonds in each step. Investigating the influence of the chirality on the Young’s modulus of the graphdiyne nanotubes, it is seen that the armchair nanotubes have smaller Young’s modulus than the zigzag ones with the same diameter and length.