On the Influence of Atomic Modifications on the Structural Stability of Carbon Nanotube Hybrids: Numerical Investigations

Abstract

Connected carbon nanotubes (CNTs) with parallel longitudinal axes and with bending angles were simulated by a commercial finite element package and their buckling behavior was investigated by performing several computational examinations. In addition, the effect of defects on the structural stability of these heterojunctions was analyzed. For this purpose, two different nanotube hybrids (straight and kink heterojunction) were constructed in their perfect forms. In the second phase, three most likely atomic defects, i.e., impurities (doping with Si atoms), vacant sites (carbon vacancy) and introduced perturbations of the ideal geometry in different amounts to the perfect models, were simulated. To conclude our study, the buckling behavior of imperfect heterojunctions was numerically evaluated and compared with the behavior of the perfect ones. It was concluded that the existence of any type of defects in the configuration of nanotube hybrids leads to a lower critical load and as a result, lower buckling properties. This study provides a better insight into the prediction of straight and kink heterojunction CNTs behavior.