Yue Sheng-Ying, Ouyang Tao, Hu Ming
Aachen Institute for Advanced Study in Computational Engineering Science (AICES), RWTH Aachen University, 52062 Aachen, Germany.
Institute of Mineral Engineering, Division of Materials Science and Engineering, Faculty of Georesources and Materials Engineering, RWTH Aachen University, 52064 Aachen, Germany.
Sci Rep. 2015 Oct 22;5:15440. doi: 10.1038/srep15440.
The effects of temperature, tube length, defects, and surface functionalization on the thermal conductivity (κ) of single-walled carbon nanotubes (SWCNTs) were well documented in literature. However, diameter dependence of thermal conductivity of SWCNTs received less attentions. So far, diverse trends of the diameter dependence have been discussed by different methods and all the previous results were based on empirical interatomic potentials. In this paper, we emphasize to clarify accurate κ values of SWCNTs with different diameters and in-plane κ of graphene. All the studies were under the framework of anharmonic lattice dynamics and Boltzmann transport equation (BTE) based on first principle calculations. We try to infer the right trend of diameter dependent thermal conductivity of SWCNTs. We infer that graphene is the limitation as SWCNT with an infinite diameter. We analyzed the thermal conductivity contributions from each phonon mode in SWCNTs to explain the trend. Meanwhile, we also identify the extremely low thermal conductivity of ultra-thin SWCNTs.
温度、管长、缺陷及表面功能化对单壁碳纳米管（SWCNTs）热导率（κ）的影响在文献中已有充分记载。然而，SWCNTs热导率的直径依赖性受到的关注较少。到目前为止，不同方法讨论了直径依赖性的多种趋势，且所有先前结果均基于经验性原子间势。在本文中，我们着重阐明不同直径SWCNTs的准确κ值以及石墨烯的面内热导率。所有研究均基于第一性原理计算，在非谐晶格动力学和玻尔兹曼输运方程（BTE）的框架下进行。我们试图推断SWCNTs热导率直径依赖性的正确趋势。我们推断，石墨烯是直径无限大的SWCNT的极限情况。我们分析了SWCNTs中各声子模式对热导率的贡献以解释该趋势。同时，我们还确定了超薄SWCNTs的极低热导率。
