The Controllable Mechanical Properties of Coiled Carbon Nanotubes with Stone-Wales and Vacancy Defects.

Coiled carbon nanotubes (CCNTs) as a promising nanometer scale spring are investigated for the effect of the defects on the tensile mechanical properties of CCNTs by using molecular dynamics (MD) simulations. Six samples of defective CCNTs are constructed by introducing the defects in the different positions. The results show an obvious decrease in the spring constant and elastic limit of defective CCNTs, which results in the lower energy storage ability during the elastic range compared with the perfect CCNTs. However, the defected CCNTs exhibit better ductility (138.9%) and higher energy absorbing ability (1539.93 J/g) during the fracture process since introduced defects change the deformation pattern. Furthermore, among the defected CCNTs, the stiffness (1.48~1.93 nN/nm), elastic limit (75.2~88.7%), ductility (108.5~138.9%), and deformation pattern can be adjusted by changing the position or the type of defects. This study firstly provides insight into the effects of Stone-Wales (SW) and vacancy defects on the mechanical properties of CCNTs, and the obtained results are meaningful for designing CCNTs with specified properties by introducing defects.