Molecular mechanics modeling of carbon nanotube fracture

The fracture of carbon nanotubes (CNTs) is studied in this paper. Molecular mechanics models that incorporate the modified Morse potential and reactive empirical bond-order potential are developed to envisage the fracture behavior of perfect CNTs. The tensile strength, fracture strain, and fracture angle under tension are discussed, and special attention is paid to the effects of tube chirality. Explicit expressions for the fracture solutions for achiral carbon nanotubes are presented, but only numerical results are available for chiral carbon nanotubes. The predicted results of the present model are in good agreement with existing data and those of molecular mechanics simulations via the Materials Studio software package, which indicates the effectiveness of the developed models. (c) 2007 Elsevier Ltd. All rights reserved.