Molecular dynamics simulation of mechanical properties of single-walled carbon nanotube
Date Issued
2006
Date
2006
Author(s)
Wu, Min-Yen
DOI
zh-TW
Abstract
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.
Subjects
單壁奈米碳管
分子動力模擬
Single-walled Carbon nanotube
Molecualr simulation
Type
thesis
File(s)![Thumbnail Image]()
Loading...
Name
ntu-95-R93543054-1.pdf
Size
23.53 KB
Format
Adobe PDF
Checksum
(MD5):5710f98d42d60a8a366d6fe2cf2e8255