A systematic investigation was made of the effects of atomistic defects upon the nanomechanical properties and fracture behaviors of single-walled carbon nanotubes by using molecular dynamics simulations. The correlation between local stress distribution and fracture evolution was studied. Key parameters and factors under investigation included the number, type (vacancy and Stone-Wales), location and distribution of defects. The results showed that the nanomechanical properties of the carbon nanotubes, such as the elastic modulus, ultimate strength and ultimate strain, were greatly affected by the defects and also by their percentage and type. It was also found that the carbon nanotubes exhibited brittle fracture as the strain attained a critical value and, in addition, the fracture crack tended to propagate along the high tensile stress concentration path. The distribution pattern of defects was another driving factor affecting the nanomechanical properties of the carbon nanotubes and the associated fracture.

The Influence of Structural Defect on Mechanical Properties and Fracture Behaviors of Carbon Nanotubes. H.C.Cheng, Y.C.Hsu, W.H.Chen: Computers, Materials and Continua, 2009, 11[2], 127-46