A progressive fracture model for carbon nanotubes

An atomistic-based progressive fracture model for simulating the mechanical performance of carbon nanotubes by taking into account initial topological and vacancy defects is proposed. The concept of the model is based on the assumption that carbon nanotubes, when loaded, behave like space-frame structures. The finite element method is used to analyze the nanotube structure and the modified Morse interatomic potential to simulate the non-linear force field of the C–C bonds. The model has been applied to defected single-walled zigzag, armchair and chiral nanotubes subjected to axial tension. The defects considered were: 10% weakening of a single bond and one missing atom at the middle of the nanotube. The predicted fracture evolution, failure stresses and failure strains of the nanotubes correlate very well with molecular mechanics simulations from the literature.