Mechanical properties of single-walled carbon nanotube bundles as bulk materials

Single-walled carbon nanotubes (SWNTs) in crystalline bundles may exhibit a transition in which the cross-sections of tubes turn from perfectly circular to hexagonal, depending upon the tube diameter and externally applied pressure, and this structural instability leads to an abrupt change in the bulk elastic properties of SWNT bundles. This paper presents a hybrid atom/continuum model to study the bulk elastic properties of SWNT bundles, and the predicted characteristics of this structural instability agree well with the experimental observations available in the literature. Linearized bulk elastic properties of SWNT bundles with respect to a stable configuration are transversely isotropic and hence can be characterized by five independent elastic moduli. A complete set of these five moduli is predicted for the first time. It is found that the deformability of tube cross-sections play a dominant role in characterizing the transverse moduli.