Molecular dynamics simulation of carbon nanotubes and silicon nanowire composites

Abstract

The deformation behavior of the nanocomposite structure under tension was studied by molecular dynamics (MDs) simulation. This nanocomposite structure is called as SiNW@CNT, which is a silicon nanowire (SiNW) embedded in carbon nanotube (CNT). The simulation results show that the insertion of the SiNW into CNT increases the tensile strength of zigzag CNT and the maximum tensile strain of the armchair CNT. However, it can greatly reduce the maximum tensile strain of the zigzag CNT and the maximum tensile strength of the armchair CNT. In addition, the maximum tensile strain of the SiNW@CNT has little to do with the diameter of the CNT, but is mainly related to the chirality of the CNT. For both hollow CNT and SiNW@CNT, the tensile strength is related to the diameter and chirality, and smaller diameter but greater tensile strength. This findings suggest that the physical properties of the SiNW@CNT can be tailored to specific applications by controlling the CNT diameter and chirality.