Using Brenner’s bond-order potential to represent the interaction of the in-plane C-C bond, an armchair (8,8) single-walled carbon nanotube was investigated by molecular dynamics simulations under axial loading and twist, for both perfect and imperfect lattices introducing an increasing number of Stone-Wales defects. The Young’s modulus, shear modulus, tensile strength, shear strength, ductility, stiffness and toughness were computed. All of the mechanical characteristics were found to change appreciably upon the inclusion of Stone-Wales defects. Two distinct patterns of fracture mode were observed for odd and even numbers of defects. Clear evidence of defect-defect interaction was observed when more than one defect was included.

Influence of Odd and Even Number of Stone-Wales Defects on the Fracture Behaviour of  an Armchair Single-Walled Carbon Nanotube under Axial and Torsional Strain. K.Talukdar, A.K.Mitra: Molecular Simulation, 2010, 36[6], 409-17