A hybrid continuum/atomistic model was developed in order to study Stone-Wales transformation in single-wall carbon nanotubes. Atoms far away from the defect were characterized by using atomistic continuum theory based upon the interatomic potential, while atom positions in the vicinity of the defect were treated using molecular mechanics coupled with atomistic continuum theory. For a carbon nanotube in tension, the hybrid continuum/atomistic model predicted a critical strain 4.95% for the Stone-Wales transformation. This was in excellent agreement with prior molecular dynamics studies. For a carbon nanotube in torsion, the present study predicted a critical shear strain of 12%.

Defect Nucleation in Carbon Nanotubes under Tension and Torsion: Stone-Wales Transformation. H.Jiang, X.Q.Feng, Y.Huang, K.C.Hwang, P.D.Wu: Computer Methods in Applied Mechanics and Engineering, 2004, 193[30-32], 3419-29