Pull-Out Testing of SWCNTs Simulated by Molecular Dynamics

In this paper we present our results of simulating a pull-out test of single walled carbon nanotubes (SWCNT) out of a single crystal gold lattice by means of molecular dynamics. We compare the obtained force-displacement data of the pull-out test to results of simulated uniaxial tensile strain tests of SWCNTs. In doing so, we make a theoretical estimation about the quality of the clamping of SWCNTs in a gold crystal. We investigated the influence of chirality of SWCNTs and of the system temperature. Dependent on SWCNT chirality two different pull-out behaviours can be described. Zigzag nanotubes show stronger pull-out resistance than chiral or armchair nanotubes. Our results indicate a minor influence of embedding length of the SWCNT in the gold matrix on pull-out forces. The system temperature has only little effect on the maximum pull-out forces. The presented results have impact on design criteria of SWCNT-metal interfaces.