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Study of thermal conduction of carbon nanotube by molecular dynamics

Zhu Chang-Chun Bao Wen-Xing

Study of thermal conduction of carbon nanotube by molecular dynamics

Zhu Chang-Chun, Bao Wen-Xing
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  • Abstract views:  3774
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  • Cited By: 0
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  • Received Date:  24 October 2005
  • Accepted Date:  13 January 2006
  • Published Online:  20 July 2006

Study of thermal conduction of carbon nanotube by molecular dynamics

  • 1. (1)西安交通大学电子与信息工程学院,西安 710049; (2)西安交通大学电子与信息工程学院,西安 710049;西北第二民族学院计算机系,银川 750021

Abstract: Based on the molecular dynamics method and improved reactive empirical bond order potential, Green-Kubo function is used to calculate the thermal conductivity of carbon nanotube. The overlapping method is used which shortens the simulation time greatly. The result shows that the most significant contribution to the thermal conductivity is presented by the auto correlation of interactive force of atoms. The thermal conductivity decreases as the tube diameter increases. The thermal conductivity increases as the temperature increases for temperature lower than 300K and converges to a constant when the temperature rises above 300K. The thermal conductivity of the single-walled carbon nanotube ranges from 1000W/mK to 4000W/mK, and the results are in good agreement with the experimental data.

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