The effects of vacancy defects and nitrogen doping on the thermal conductivity of armchair (10, 10) single-wall carbon nanotubes
| Autor: | Yue-Tzu Yang, Shih-Kai Chien, Cha'o-Kuang Chen |
|---|---|
| Rok vydání: | 2011 |
| Předmět: |
Materials science
Condensed matter physics Reactive empirical bond order Nanotechnology Interatomic potential General Chemistry Carbon nanotube Condensed Matter Physics Bond order law.invention Optical properties of carbon nanotubes Molecular dynamics Thermal conductivity law Vacancy defect Materials Chemistry |
| Zdroj: | Solid State Communications. 151:1004-1008 |
| ISSN: | 0038-1098 |
| DOI: | 10.1016/j.ssc.2011.04.025 |
| Popis: | The influence of vacancy defects and nitrogen doping on the thermal conductivity of typical armchair (10, 10) single-walled carbon nanotubes is investigated using molecular dynamics (MD) simulation. The second-generation reactive empirical bond order potential and Tersoff potential are used to describe the interatomic interactions and the thermal conductivities are calculated using the Muller-Plathe approach (also called non-equilibrium MD simulation). Vacancy defects decrease the thermal conductivity whereas the substitution of nitrogen at vacancy sites improves the thermal conductivity. Quantum correction of the calculated results produces a thermal conductance temperature dependence that is in qualitative agreement with experimental data. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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