Thermal conductivities of graphyne nanotubes from atomistic simulations
文献类型:期刊论文
作者 | Zhao, Han1,2; Wei, Dongshan1; Zhou, Lina1,3; Shi, Haofei1![]() |
刊名 | COMPUTATIONAL MATERIALS SCIENCE
![]() |
出版日期 | 2015-08-01 |
卷号 | 106页码:69-75 |
关键词 | Graphyne Nanotube Thermal Conductivity Non-equilibrium Molecular Dynamics Carbon Nanotube Thermoelectric Density Of States |
ISSN号 | 0927-0256 |
DOI | 10.1016/j.commatsci.2015.04.042 |
英文摘要 | Thermal conductivities (TCs) of graphyne-n nanotubes (GNT-n) are investigated by reverse non-equilibrium molecular dynamics simulations. Dependences of the generation number n, diameter d, and length L on TCs of GNT-n are derived with scaling relations and explained from the analysis of phonon density of states. Simulation results reveal that with the increase of the generation number n, TC decreases and scales as lambda similar to n(-0.57). The diameter d has a weak impact on TC and a universal scaling law of lambda similar to d(0.03) at d > 5 nm is derived for all GNT-n. With the increase of the length, the scaling relation between TC and L has a crossover. After the crossover, the scaling exponents are 0.16, 0.07, 0.05, 0.04, 0.03 for n = 1-5, respectively, which are much smaller than the scaling exponent of 0.48 for the carbon nanotube (CNT). TC values of GNT-n are estimated to be 92.4, 43.6, 30.4, 27.4, 23.0 W/(m K) for n = 1-5, respectively, at L = 2.6 mu m by extrapolation, which are two orders of magnitude smaller than 2820.6 W/(m K) of the CNT with the same length. This implies the graphyne-n nanotubes may be more promising thermoelectric materials than the CNT. (C) 2015 Elsevier B.V. All rights reserved. |
资助项目 | West Light Foundation of the Chinese Academy of Sciences ; Key Scientific & Technological projects of Chongqing, China[cstc2012ggC50001] ; Key Scientific & Technological projects of Chongqing, China[cstc2012ggC50002] ; Key Scientific & Technological projects of Chongqing, China[cstc2012ggC50003] ; Key Scientific & Technological projects of Chongqing, China[cstc2012ggC90003] ; Funds for Distinguished Young Scientists of Chongqing[cstc2012jjjq90001] |
WOS研究方向 | Materials Science |
语种 | 英语 |
WOS记录号 | WOS:000355559900011 |
出版者 | ELSEVIER SCIENCE BV |
源URL | [http://119.78.100.138/handle/2HOD01W0/1681] ![]() |
专题 | 太赫兹技术研究中心 微纳制造与系统集成研究中心 |
作者单位 | 1.Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing Key Lab Multiscale Mfg Technol, Chongqing 400714, Peoples R China 2.East China Jiaotong Univ, Coll Mech & Elect Engn, Nanchang 330013, Peoples R China 3.Hebei Univ, Coll Chem & Environm Sci, Baoding 071000, Peoples R China |
推荐引用方式 GB/T 7714 | Zhao, Han,Wei, Dongshan,Zhou, Lina,et al. Thermal conductivities of graphyne nanotubes from atomistic simulations[J]. COMPUTATIONAL MATERIALS SCIENCE,2015,106:69-75. |
APA | Zhao, Han,Wei, Dongshan,Zhou, Lina,Shi, Haofei,&Zhou, Xinjian.(2015).Thermal conductivities of graphyne nanotubes from atomistic simulations.COMPUTATIONAL MATERIALS SCIENCE,106,69-75. |
MLA | Zhao, Han,et al."Thermal conductivities of graphyne nanotubes from atomistic simulations".COMPUTATIONAL MATERIALS SCIENCE 106(2015):69-75. |
入库方式: OAI收割
来源:重庆绿色智能技术研究院
其他版本
除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。