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 |
Keywords
- Carbon nanotube
- Defects
- Hybrid continuum/atomistic model
- Interatomic potential
ASJC Scopus subject areas
- Computational Mechanics
- Mechanics of Materials
- Mechanical Engineering
- Physics and Astronomy(all)
- Computer Science Applications
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Jiang, H., Feng, X. Q., Huang, Y., Hwang, K. C., & Wu, P. D. (2004). Defect nucleation in carbon nanotubes under tension and torsion: Stone-Wales transformation. Computer Methods in Applied Mechanics and Engineering, 193(30-32), 3419-3429. https://doi.org/10.1016/j.cma.2003.09.025