A continuum-discrete multiscale coupling method for pristine and defected single-walled carbon nanotubes

Abstract

A continuum-discrete multiscale coupling (CDMC) method is developed for predicting the large deformation and buckling behaviors of pristine and defected single-walled carbon nanotubes (SWCNTs). With the use of the moving least squares (MLS) approximation as the linkage for the deformations of the discrete atomic structure and the corresponding continuum model, the delicate microstructures of pristine or defected SWCNTs which possess abnormal properties can be involved accurately in the mechanic model built by this CDMC method. Based on the proposed CDMC method, a variationally consistent meshless computational scheme is developed. As the degree of freedom of SWCNTs can be chosen freely in the context of CDMC method, the numerical computational efficiency is higher than that of the fully atomistic simulations. Various numerical tests are carried out for simulating the nonlinear large and buckling deformations of SWCNTs. The results compared with those of the fully atomistic simulations show that CDMC method is accurate and efficient for predicting the nonlinear mechanical properties of pristine and defective SWCNTs and has great potential for dealing with large scale boundary problems.