An Eshelby-type approach for defect energetics in carbon nanotubes

This paper presents a method for characterizing the formation energy of Stone-Wales defect transformation in deforming carbon nanotubes. A formula is derived to show that the structural energy variation consists of the change of atomic potential due to bond reconfiguration in a local defective region, and an elastic correction that represents the influence of the remaining system. The advantage of the method lies in its computational efficiency. Specifically, global optimization for the configuration of the defective tube is eliminated. We use the method to investigate the formation energy distribution in nonuniformly deforming nanotubes, and to study the energetic interaction between multiple defects. Accuracy of the method is also assessed through numerical experiments.