Molecular dynamics simulation of mechanical properties of single-walled carbon nanotube

• Main Authors: Min-Yen Wu, 吳明彥
• Other Authors: 楊照彥
• Format: Others
• Language: zh-TW
• Online Access: http://ndltd.ncl.edu.tw/handle/25178232765094683661

碩士 === 國立臺灣大學 === 應用力學研究所 === 94 === Carbon nanotube is the newest material in twenty-one century and will be widely used in high tech products and civil things. As a result, understanding the mechanical properties of the single-walled carbon nanotube (SWNT) is very important in application of the carbon nanotube.So in this paper, we use molecular dynamics method to calculate the mechanical properties of the tube and select the Tersoff potential to represent the force between carbons. Then start the simulation of tension, compression and torsion of the tube with fixed number of carbons, volume and temperature. Using its relationship between energy and strain to calculate its Young’s modulus and Shear modulus. In this, there are two ways to compare its mechanical properties. One is to fix the radius of the tube and change its length. The other is fix the length of the tube and change its radius. Comparing the result,we find the Young’s modulus of SWNT is 0.613 Tpa and the shear modulus is 0.396 Tpa. And it seems that the Young’s modulus have no rule or trend. Shear modulus will be bigger with the increasing of radius and smaller with the decreasing of the length.