Molecular dynamics and atomistic finite element simulation studies of the effect of Stone-Wales defects on the mechanical properties of carbon nanotubes

Although single-walled carbon nanotubes (SWCNTs) are found to have remarkable mechanical properties, a substantial variation in the reported performance data is observed in the literature. These discrepancies may be attributed to the presence of nanoscale defects, among other factors. In this paper, the effects of Stone-Wales defects on the mechanical properties of SWCNTs are studied using molecular dynamics (MD) simulations and atomistic finite element (FE) analysis. Our simulations showed that the longitudinal Young's modulus of individual single-walled carbon nanotubes is dependent on the tube structure, the diameter of the nanotube, and the number of Stone-Wales defects. The FE results show good agreement with MD predictions for defect-free SWCNTs, although the accuracy of the FE results declines for defective nanotubes with diameters less than 9.5 Angstroms.