Temperature, defect and size effect on the elastic properties of imperfectly straight carbon nanotubes by using molecular dynamics simulation

Abstract

The mechanical characteristics of single-walled carbon nanotubes (SWCNTs) with an axial curvature of single and double bents were studied in this work via molecular dynamics simulation method. SWCNTs when synthesized in laboratory conditions are seldom perfectly straight, and exhibit one or several bents along their tube axis. This feature is often not considered when investigating the mechanical properties of SWCNT using computer or theoretical simulation studies. In this work, the mechanical properties of SWCNTs with single and double bents are determined to understand its variation from the ideal ‘perfectly straight’ SWCNTs. Our results indicate that presence of bents will strongly influence on the elastic strain of the SWCNTs. The variation in the elastic properties due to bents is more sensitive to the length of SWCNT and becomes negligible at high temperatures.