Bending buckling of single-walled carbon nanotubes by atomic-scale finite element

Abstract

This paper employs the atomic-scale finite element method to study bending buckling of single-walled carbon nanotubes (SWNTs). As the bending angle increases, kinks will appear and the morphology of the SWNT will change abruptly. The (15, 0) SWNT changes into a one-kinked structure, and finally contains two kinks; while the (10, 0) SWNT changes into a one-kinked structure, then into a two-kinked one, and finally contains three kinks. Strain energy grows initially as a quadratic function of bending angle, then increases gradually slowly, and finally changes approximately linearly. The energy releases suddenly at morphology bifurcations and the amount depends on degree of morphology change. The simulation shows that the appearance of kinks associated with the large deformation nearby reduces the slope of the strain energy curve in the post-buckling stages and hence increases the flexibility of the SWNTs.