Abstract
We have developed a hybrid continuum/atomistic model to study Stone-Wales transformation in single wall carbon nanotubes. The atoms far away from the defect are characterized by an atomistic-based continuum theory established from the interatomic potential, while atom positions in the vicinity of the defect are determined by molecular mechanics coupled with the atomistic-based continuum theory. For a carbon nanotube in tension, the hybrid continuum/atomistic model predicts a critical strain 4.95% for Stone-Wales transformation, which is in excellent agreement with prior molecular dynamic studies. For a carbon nanotube in torsion, the present study predicts a critical shear strain of 12%.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 3419-3429 |
| Number of pages | 11 |
| Journal | Computer Methods in Applied Mechanics and Engineering |
| Volume | 193 |
| Issue number | 30-32 |
| DOIs | |
| State | Published - Jul 30 2004 |
Funding
Y.H. acknowledges the support from NSF (grants 00-99909 and 01-03257 and NSF–CEMMS Center at UIUC), Alexander von Humboldt Foundation, Center for Advanced Study at the University of Illinois, Urbana-Champaign, the NCSA/UIUC Faculty Fellow Program, and NSFC. X.Q.F. and K.C.H. acknowledge the support from NSFC.
Keywords
- Carbon nanotube
- Defects
- Hybrid continuum/atomistic model
- Interatomic potential
ASJC Scopus subject areas
- Computational Mechanics
- Mechanics of Materials
- Mechanical Engineering
- General Physics and Astronomy
- Computer Science Applications