| 基于第一性原理的碳纳米管热输运的计算 |
| |
| 引用本文： | 李亮,王健,王晓明,李莹莹.基于第一性原理的碳纳米管热输运的计算[J].扬州大学学报(自然科学版),2011(3). |
| |
| 作者姓名： | 李亮 王健 王晓明 李莹莹 |
| |
| 作者单位： | 扬州大学物理科学与技术学院; |
| |
| 基金项目： | 江苏省自然科学基金资助项目(BK2009180) |
| |
| 摘 要： | 基于第一性原理的密度泛函理论方法对碳纳米管结构进行优化,计算出原子间的力常数.在此基础上,计算碳纳米管的声子色散关系,并且利用量子非平衡格林函数方法研究碳纳米管的热导.计算结果表明:随着碳纳米管管径的增大,碳纳米管的声子透射系数和热导均增大;然而对于碳纳米管平均单位面积热导,发现在低温区和高温区具有显著不同的性质:在低温区,不同手征类型的碳纳米管热导几乎接近;在高温区,锯齿型碳纳米管的单位面积热导随着管径的增大而增大,而扶手型碳纳米管的单位面积热导几乎不随管径的变化而变化.
|
| 关 键 词： | 第一性原理 碳纳米管 量子热输运 |
Calculations of thermal transport in carbon nanotubes based on first-principles |
| |
| LI Liang,WANG Jian,WANG Xiao-ming,LI Ying-ying.Calculations of thermal transport in carbon nanotubes based on first-principles[J].Journal of Yangzhou University(Natural Science Edition),2011(3). |
| |
| Authors: | LI Liang WANG Jian WANG Xiao-ming LI Ying-ying |
| |
| Institution: | LI Liang,WANG Jian,WANG Xiao-ming,LI Ying-ying (Sch of Phys Sci & Tech,Yangzhou Univ,Yangzhou 225002,China) |
| |
| Abstract: | The author calculates the atomistic force constants after optimizing the structures of carbon nanotubes with the approach of first-principle density functional theory.The phonon dispersion relations of carbon nanotubes are also calculated from the calculated force constants.Using quantum non-equilibrium Green function method,thermal conductance of carbon nanotubes is investigated.The results show that phonon transmission and thermal conductance in carbon nanotubes {become} larger with the increase of the di... |
| |
| Keywords: | first principles carbon nanotubes quantum heat transport |
| 本文献已被 CNKI 等数据库收录！ |
|
