Mechanics of carbon nanotubes: A continuum theory based on interatomic potentials

It is commonly believed that continuum mechanics theories may not be applied at the nanoscale due to the discrete nature of atoms. We developed a nanoscale continuum theory based on interatomic potentials for nanostructured materials. The interatomic potential is directly incorporated into the continuum theory through the constitutive models. The nanoscale continuum theory is then applied to study the mechanical deformation and thermal properties of carbon nanotubes, including (1) pre-deformation energy; (2) linear elastic modulus; (3) fracture nucleation; (4) defect nucleation; (5) electrical property change due to mechanical deformation; (6) specific heat; and (7) coefficient of thermal expansion. The nanoscale continuum theory agrees very well with the experiments and atomistic simulations without any parameter fitting, and therefore has the potential to be utilized to complex nanoscale material systems (e.g., nanocomposites) and devices (e.g., nanoelectronics).