Molecular Dynamics Simulation of Elastic Properties of Single-Walled Carbon Nanotubes
Date Issued
2005
Date
2005
Author(s)
Hsieh, Jyh-Ming
DOI
zh-TW
Abstract
The aim of this thesis is to focus on using the molecular dynamics (MD) simulation to simulate the axial deformation of a single-walled carbon nanotube. In this thesis, we select Tight-Binding potential and Tersoff potential to represent the interactions between carbons of nanotube. The Young’s modulus was calculated by using the energy versus strain relation. In addition, the effect of diameter of tube is discussed in this article. The simulation shows the average of Young’s modulus under two different potential situations. One is 0.989 TPa through the Tight-Binding potential, and the other is 0.681 TPa through the Tersoff potential. The result of the two potentials demonstrates that there will be a rise in the Young’s module when aspect ratio is decreased. Further, the critical buckling strain are 0.20 and 0.12 through the Tight-Binding potential and the Tersoff potential, respectively. The cross section of the single-walled carbon nanotube is not circular any more when the diameter is 1.144 nm in the simulation.
Subjects
分子動力學
奈米碳管
彈力性質
緊束縛勢能
特索夫勢能
molecular dynamics
carbon nanotube
elastic properties
Tight-Binding
Tersoff
Type
thesis