Atomistic-continuum modeling of vibrational behavior of carbon nanotubes using the variational differential quadrature method

Abstract

A numerical approach is adopted for the multiscale analysis of vibrations of single-walled carbon nanotubes (SWCNTs). The SWCNT is modeled by a hyperelastic membrane whose kinematics is described using the higher-order Cauchy-Born rule. The constitutive model is formulated exclusively in terms of the interatomic potential, so, it inherits the atomistic information and involves no other phenomenological input. The variational differential quadrature (VDQ) method is employed in which the continuum model is discretized using DQ, and a weak form of equation of motion is obtained via a variational approach. VDQ is computationally advantageous since it has a fast rate of convergence and can reproduce the results of molecular dynamics simulations. Detailed investigations into frequencies and mode shapes of SWCNTs with different geometrical parameters, boundary conditions and chiralities are carried out. It is found that short nanotubes display a coupling between the axial/torsional and bending modes. Also, as the tube diameter or length increases, mode transitions are made at several critical points. If the edge supports are more flexible and tube length is longer, the critical diameters are larger. Eventually, the vibration characteristics of axially strained nanotubes are analyzed, and it is concluded that SWCNTs with smaller radii have higher strain sensitivity.