Deformation behavior simulation on CNT bundle structures under periodic boundary conditions.

Abstract

In this study, molecular dynamics simulations were carried out on bundle structures of CNTs in order to obtain fundamental knowledge on the deformation characteristics of them. When CNT bundles are subjected to torsional deformation under periodic boundary conditions, the CNTs farther from the rotation axis are stretched more. Then, axial stresses have inhomogeneity in the twisted bundle structure of periodic boundary conditions. On the other hand, by adjusting the repetition length caused by the six-membered ring of CNTs according to the distance from the rotation axis, a torsional structure with less axial-stress difference can be created even in a periodic structure model. Thus, we investigated the stress state and structure of CNT bundles with different initial structures and analytical conditions.