A theoretical study of possible shape and phase changes of carbon nanotube crystals during contraction and expansion

We present a theoretical study of the phase transformations of crystals composed of single wall carbon nanotubes self-assembled by the intertube van der Waals interaction under contraction and expansion, and report a new hexagonal crystal structure caused by expansion of the crystal. We show that when the diameter of the nanotubes is larger than certain critical value, the nanotubes in the crystals will undergo three phase transformations: the closely-packed hexagonal phase I → assembled circular phase → new hexagonal phase II → isolated circular phase. These transformations are proved by both a hybrid atomic-continuum approach and the density functional theory calculations.