The fracture of achiral carbon nanotubes with one atomic vacancy was studied. Non-uniform variation of the fracture strain was deduced from molecular mechanics simulations, and an elastic shell model was developed with which to describe the findings. Hardening and softening domains near to the edges of the tubes were specifically positioned. The effectiveness of the continuum mechanics model was further verified by molecular mechanics simulations using a software package. In addition, the dependence of hardening or softening domains upon the length and diameter of the carbon nanotubes was investigated. The rupture progress of defected carbon nanotubes, with the vacancy at various locations, was deduced from molecular mechanics simulations, and adequate physical interpretations of the block-tearing fracture mode were offered.

Modeling of Fracture of Carbon Nanotubes with Vacancy Defect. Q.Wang, W.H.Duan, N.L.Richards, K.M.Liew: Physical Review B, 2007, 75[20], 201405