Multiscale computations for carbon nanotubes based on a hybrid QM/QC (quantum mechanical and quasicontinuum) approach

Abstract

An effective multiscale computing scheme based on QM/QC (quantum mechanics/quasicontinuum) is applied for simulation of Carbon nanotubes (CNTS) mechanics. First, quasicontinuum simulation of deformations of curved crystalline structures is conducted to examine the fully nonlocal behavior of CNTs with the aid of high-order interpolation functions and the “cluster” concept, which facilitates accurate energy approximation for crystals. Next, a multiscale computing approach based on QM/QC hybridization is devised, and applied for simulation of CNT mechanics. The bonding configuration changes, e.g. bond breaking or creation, near defect sites are correctly represented with the QM/QC hybrid model. For studying electronic properties coupled with the mechanical deformation of CNTs, the change of the electrical properties from an initial semiconductor into metal under mechanical bending is investigated. Single-walled CNTs having various types of defects and subjected to uniaxial tension are considered for fracture. The theoretical strength of the CNTs in the presence of each defect is computed based on the QM/QC hybrid scheme, wherein the defect neighborhood is modeled as a QM zone for a first-principle-based calculation using density functional theory (DFT), and the remaining area as a QC zone. This multiscale computing approach greatly improves the accuracy in the prediction of the failure strains of CNTs over a purely molecular mechanical or quasicontinuum method.