The effect of Stone-Wales defects upon the tensile behavior and fracture of armchair, zig-zag and chiral single-walled carbon nanotubes was studied using an atomistic progressive fracture model. The model used the finite element method to analyze the structure of single-walled carbon nanotubes, and the modified Morse interatomic potential for describing the non-linear force-field of the C-C bonds. In all cases, the Stone-Wales defect served as a nucleation site for fracture. Its effect upon the tensile behavior of the single-walled carbon nanotube depended only upon the nanotube chirality. In armchair single-walled carbon nanotubes, unlike zig-zag ones, a significant reduction in failure stress and failure strain was predicted; ranging from 18 to 25% and from 30 to 41%, respectively. In chiral single-walled carbon nanotubes, the effect of the defect was intermediate between those of the armchair and zig-zag single-walled carbon nanotubes; depending upon the chiral angle. The stiffness of the nanotubes was not affected. The nanotube size was found to play a minimal role in the tensile behavior of Stone-Wales defected single-walled carbon nanotubes only in the case of very small nanotube diameters where the fraction of defect area, compared to nanotube area was high. In this case, a larger decrease in the failure stress was predicted.

The Effect of Stone-Wales Defect on the Tensile Behavior and Fracture of Single-Walled Carbon Nanotubes. K.I.Tserpes, P.Papanikos: Composite Structures, 2007, 79[4], 581-9