Atomistic simulations of nanotube fracture

Abstract

The fracture of carbon nanotubes is studied by molecular mechanics simulations. The fracture behavior is found to be almost independent of the separation energy and to depend primarily on the inflection point in the interatomic potential. The fracture strain of a zigzag nanotube is predicted to be between 10% and 15%, which compares reasonably well with experimental results. The predicted range of fracture stresses is 65-93 GPa and is markedly higher than observed. The computed fracture strengths of chiral and armchair nanotubes are above these values. Various plausible small-scale defects do not suffice to bring the failure stresses into agreement with available experimental results. As in the experiments, the fracture of carbon nanotubes is predicted to be brittle.