Multiscale Analysis of Defective Carbon Nanotubes by Coupling the Hyper-Elastic Continuum Model with an Atomistic Simulation

Description

Carbon nanotubes (CNTs) are envisaged to be used in many potential and novel applications such as nanoscale components in microelectromechanical systems, electronic micro devices, field emission display panels, and molecular scale medical devices. Experimental observations have revealed that topological defects are commonly present in CNTs. Investigation into defects in CNTs is of vital importance as we need to understand the underlying mechanisms that influence the change in strength and capacity of CNTs due to the presence of defects. In addition, the study of the evolution of defects is also essential to understanding the fracture and failure mechanism of CNTs.This project aims to develop an efficient multiscale approach to investigate the defective CNTs in which each atom is explicitly represented and treated in the local region around the defects via atomistic simulation, while a hyper-elastic continuum model is applied for the remaining regions. This study will help the research community achieve a better understanding of the properties of practical non-pristine CNTs and the associated fracture and failure mechanisms.