Molecular dynamics simulations for mechanical characterization of CNT/gold interface and its bonding strength

CNT/metal interfaces under mechanical loads are investigated using molecular dynamics by simulating pull-out tests of single walled carbon nanotubes (CNTs) emdedded in single crystal gold lattices. As a result of our simulations we present obtained force-displacement data. We investigated the influence of two different Lennard Jones (LJ) coefficients pairs, two CNT types and three lattice directions of the gold matrix with respect to the embedding direction. Additionally we incorporated structural defects into our model and report on their influence. The change of the CNT type leads to a change in the maximum pull-out force. Here we attribute this to the change in CNT diameter, where a bigger diameter entails an increased maximum pull-out force. Changing the LJ coefficient pair has a strong impact on the maximum pull-out forces, where a higher bonding energy results in a higher maximum pull-out force. Defects also show a positive effect on the maximum pull-out force. The presented results have impact on bonding strength of CNT/metal interfaces.