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Diameter Dependence of Lattice Thermal Conductivity of Single-Walled Carbon Nanotubes: Study from Ab Initio

机译:单壁碳纳米管的晶格导热率的直径依赖性:从头算研究

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摘要

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.
机译:温度,管长,缺陷和表面功能化对单壁碳纳米管(SWCNT)的热导率(κ)的影响已在文献中充分记录。但是,SWCNT的导热系数的直径依赖性很少受到关注。到目前为止,已经通过不同的方法讨论了直径依赖性的各种趋势,所有先前的结果均基于经验性原子间电势。在本文中,我们强调要澄清具有不同直径和石墨烯面内κ的SWCNT的准确κ值。所有的研究都是在非谐晶格动力学和玻尔兹曼输运方程(BTE)的基础上进行的,并基于第一性原理计算。我们试图推断出SWCNTs的直径依赖性导热系数的正确趋势。我们推断石墨烯是无限直径的SWCNT的局限性。我们分析了SWCNT中每个声子模式的热导率贡献,以解释趋势。同时,我们还发现了超薄SWCNT的极低导热率。

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