Deformation of gold-filled single-walled carbon nanotubes under axial compression

Abstract Molecular dynamics simulations were used to investigate the deformation behavior of gold-filled single-walled carbon nanotubes under axial compression. The simulation results show that the buckling strength of Au-filled carbon nanotubes is increased compared with that of a hollow tube, and is similar to the effect of filling with gases or fullerenes. The interactions between filling elements and the carbon wall help restrain the collapse of the tube. With Au-filling, the filled tube experiences an elastic–inelastic transition, somewhat like the behavior of metals, which is different from the cases when it is filled with gases or fullerenes, particularly for low filling density. Analysis of the transition using the potential energy map showed that several Au atoms began to slide before the strain reached the critical value. This is more obvious in the stress concentration zone, where the original Au bonds are first broken and then are re-formed with new neighbors.