多壁碳纳米管与基体之间界面热输运分子动力学模拟

doi:10.3976/j.issn.1002-4026.2015.03.009

山东科学

多壁碳纳米管与基体之间界面热输运分子动力学模拟

杨德伟，苑昆鹏，孙铭蔓，王照亮

中国石油大学（华东）能源与动力工程系, 山东青岛 266580

收稿日期:2015-03-26 出版日期:2015-06-20 发布日期:2015-06-20
通信作者: 王照亮 E-mail:wzhaoliang@126.com
基金资助:
国家自然科学基金 (51176205，U1262112)

Molecular dynamics simulation of thermal transport along the interface between multiwall carbon nanotube and its substrate

YANG Dewei, YUAN Kunpeng, SUN Mingman, WANG Zhaoliang*

Department of Energy and Power Engineering, China University of Petroleum, Qingdao 266580, China

Received:2015-03-26 Online:2015-06-20 Published:2015-06-20

摘要/Abstract

摘要： 碳纳米管与基体之间的热耦合对纳米结构界面热输运起主导作用。采用非平衡态分子动力学模拟了垂直生长多壁碳纳米管与Si基体之间的热耦合，得到界面热导的温度效应和作用力效应并利用声子输运理论进行了分析。低温下多壁碳纳米管与Si之间声子的态密度匹配较好，界面热输运能力主要取决于界面两侧低频声子的耦合振动，高温下近界面区域内热输运能力受高频声子的非弹性散射影响而逐渐增强。随着范德瓦尔斯力增强，界面热导线性增大。

关键词: 界面热导, 分子动力学模拟, 声子, 多壁碳纳米管, 非弹性散射

Abstract: Thermal coupling between carbon nanotube (CNT) and its substrate plays a predominant role in thermal transport along their interface. We employ nonequilibrium molecular dynamics (NEMD) to simulate the thermal coupling between CNT and its Si substrate. We further acquire the temperature and force effects of thermal boundary conductance and analyze them with phonon transport theory. Phonon state density between multiwall carbon nanotube (MWNT) and Si well matches at low temperature.Interface thermal transport ability depends on lowfrequency phonon coupling resonance scattering at two sides of the interface. Thermal transport ability at near interface region is affected by phonon inelastic scattering. Thermal boundary conductance linearly increases with the increase of van der Waals force.

Key words: multiwall carbon nanotube, thermal boundary conductance, MD simulation, phonon, inelastic scattering

中图分类号:

TK124

杨德伟，苑昆鹏，孙铭蔓，王照亮. 多壁碳纳米管与基体之间界面热输运分子动力学模拟[J]. 山东科学, 2015, 28(3): 45-49.

YANG Dewei, YUAN Kunpeng, SUN Mingman, WANG Zhaoliang. Molecular dynamics simulation of thermal transport along the interface between multiwall carbon nanotube and its substrate[J]. SHANDONG SCIENCE, 2015, 28(3): 45-49.

参考文献

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多壁碳纳米管与基体之间界面热输运分子动力学模拟

Molecular dynamics simulation of thermal transport along the interface between multiwall carbon nanotube and its substrate

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