Limits of mechanical energy storage and structural changes in twisted carbon nanotube ropes

Arrays of twisted carbon nanotubes and nanotube ropes are equivalent to a torsional spring capable of storing energy. The advantage of carbon nanotubes over a twisted rubber band, which is used to store energy in popular toys, is their unprecedented toughness. Using ab initio and parametrized density functional calculations, we determine the elastic range and energy storage capacity of twisted carbon nanotubes and nanotube ropes. We find that a twisted nanotube rope may reversibly store energy by twisting, stretching, bending, and compressing constituent nanotubes. We find that in the elastic regime, the interior of a twisted rope encounters hydrostatic pressures of up to tens of GPa. We examine the limits of reversible energy storage and identify structural deformations beyond the elastic limit, where irreversibility is associated with breaking and forming new covalent bonds. Under optimum conditions, the calculated reversible mechanical energy storage capacity of twisted carbon nanotube ropes surpasses that of advanced Li-ion batteries by up to a factor of 4 to 10.