Deformation behaviors of Au nanotubes under torsion by molecular dynamics simulations

In this study, the mechanical deformation behaviors of Au nanotubes (Au-NTs) under torsional stress are investigated using molecular dynamics (MD) simulations. The inter-atomic interaction is modeled using the embedded-atom potential. In particular, the effects of loading rate, thickness and length of the nanotube, as well as the thermal effects were systematically explored. The results indicated that higher loading rate, longer length and thinner wall thickness all led to a larger value of critical torsional angle (θ_cr), which signifies the onset of plastic deformation. On the other hand, θ_cr decreases with increasing temperature in all simulated results. Moreover, the torsional buckling deformation behavior and geometrical instability are found to strongly depend on the length of Au-NTs, the applied strain rate and temperature with vastly different underlying mechanisms.