Although single-walled carbon nanotubes were found to have remarkable mechanical properties, a substantial variation in the reported performance data was observed. These discrepancies were tentatively attributed to the presence of nanoscale defects, among other factors. The effects of Stone-Wales defects upon the mechanical properties of single-walled carbon nanotubes were studied here using molecular dynamics simulations and atomistic finite element analysis. The simulations showed that the longitudinal Young’s modulus of individual single-walled carbon nanotubes was dependent on the tube structure, the diameter of the nanotube, and the number of Stone-Wales defects. The finite element results showed good agreement with molecular dynamics predictions for defect-free single-walled carbon nanotubes, although the accuracy of the finite element results declines for defective nanotubes with diameters less than 9.5Å.

Molecular Dynamics and Atomistic Finite Element Simulation Studies of the Effect of Stone-Wales Defects on the Mechanical Properties of Carbon Nanotubes. M.Mahboob, M.Z.Islam, R.L.Lowe, S.E.Bechtel: Nanoscience and Nanotechnology Letters, 2013, 5[9], 941-51