化工学报 ›› 2020, Vol. 71 ›› Issue (4): 1822-1827.doi: 10.11949/0438-1157.20191110

• 材料化学工程与纳米技术 • 上一篇    下一篇



  1. 1.北京科技大学能源与环境工程学院,北京 100083
    2.北京科技大学冶金工业节能减排北京市重点实验室,北京 100083
  • 收稿日期:2019-10-07 修回日期:2019-12-16 出版日期:2020-04-05 发布日期:2019-12-27
  • 通讯作者: 冯妍卉 E-mail:zepeiyu@qq.com;yhfeng@me.ustb.edu.cn
  • 作者简介:于泽沛(1992—),男,博士研究生,zepeiyu@qq.com
  • 基金资助:

Thermal conductivity of three dimensional graphene-carbon nanotubes hybrid structure: molecular dynamics simulation

Zepei YU1(),Yanhui FENG1,2(),Daili FENG1,2,Xinxin ZHANG1,2   

  1. 1.School of Energy and Environmental Engineering, University of Science and Technology, Beijing Beijing 100083, China
    2.Beijing Key Laboratory of Energy Conservation and Emission Reduction in Metallurgical Industry, University of Science and Technology Beijing, Beijing 100083, China
  • Received:2019-10-07 Revised:2019-12-16 Online:2020-04-05 Published:2019-12-27
  • Contact: Yanhui FENG E-mail:zepeiyu@qq.com;yhfeng@me.ustb.edu.cn



关键词: 纳米结构, 复合材料, 热传导, 分子动力学, 振动态密度


The non-equilibrium molecular dynamics method was used to simulate the normal thermal conductivity of the three-dimensional graphene-carbon nanotube composite structure. The structure is based on multi-layer graphene, and the graphene layers are connected with each other through nanotubes. In this way, it is expected to have both low contact thermal resistance and high normal thermal conductivity. In this paper, the out-of-plane thermal conductivity of 3D GCHs is simulated by non-equilibrium molecular dynamics method. The results show that the out-of-plane thermal conductivity increases by one order of magnitude compared with that of multi-layer graphene, and the interface resistance decreases by one order of magnitude in comparison with thermal contact resistance of CNTs. However, the interface between graphene and CNT hinders the heat transfer of GCHs enhancing further. The heat transfer and phonon localization of the GCHs are further investigated through its phonon vibrational density of states and overlap energy. The results show that the addition of carbon nanotubes stimulates more medium and high frequency phonons to participate in heat transfer, but the low frequency phonons still dominate. It is verified that the deformation at the interface is the main factor to prevent the out-of-plane thermal conductivity from further increasing. This paper provides some directional guidance for the improvement and development of high thermal conductivity materials: in the three-dimensional structure of the same element, the fewer types of structural atoms, the better the coordination of inter-atomic vibration, the fewer phonon scattering, the lower the degree of energy localization, and the higher the thermal conductivity

Key words: nano structure, composite material, thermal conductivity, molecular dynamics, vibrational density of states


  • TK 12




单晶胞GCHs (a)和3晶胞GCHs(b)的温度分布图(300 K)"


GCHs及多层石墨烯的归一化振动态密度(300 K)"


GCHs不同频率段声子对热导率的贡献(300 K)"



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