中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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; Zhou, Xinjian2
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
DOI10.1016/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

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