中国物理B ›› 2013, Vol. 22 ›› Issue (1): 16501-016501.doi: 10.1088/1674-1056/22/1/016501

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Effects of doping, Stone–Wales, and vacancy defects on thermal conductivity of single-wall carbon nanotubes

冯黛丽, 冯妍卉, 陈阳, 李威, 张欣欣   

  1. School of Mechanical Engineering, University of Science and Technology Beijing, Beijing 100083, China
  • 收稿日期:2012-05-30 修回日期:2012-06-15 出版日期:2012-12-01 发布日期:2012-12-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 50876010 and 51176011) and the Program for New Century Excellent Talents in University of Ministry of Education of China (Grant No. NCET-08-0721).

Effects of doping, Stone–Wales, and vacancy defects on thermal conductivity of single-wall carbon nanotubes

Feng Dai-Li (冯黛丽), Feng Yan-Hui (冯妍卉), Chen Yang (陈阳), Li Wei (李威), Zhang Xin-Xin (张欣欣)   

  1. School of Mechanical Engineering, University of Science and Technology Beijing, Beijing 100083, China
  • Received:2012-05-30 Revised:2012-06-15 Online:2012-12-01 Published:2012-12-01
  • Contact: Feng Yan-Hui E-mail:yhfeng@me.ustb.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 50876010 and 51176011) and the Program for New Century Excellent Talents in University of Ministry of Education of China (Grant No. NCET-08-0721).

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摘要： The thermal conductivity of carbon nanotubes with certain defects (doping, Stone-Wales, and vacancy) is investigated using non-equilibrium molecular dynamics method. The defective carbon nanotubes (CNTs) are compared with perfect tubes. The influences of type and concentration of the defect, length, diameter, and chirality of the tube, and the ambient temperature are taken into consideration. It is demonstrated that defects result in a dramatic reduction of thermal conductivity. Doping and Stone-Wales (SW) defects have greater effect on armchair tubes, while vacancy affects the zigzag ones more. Thermal conductivity of the nanotubes increases, reaches a peak, and then decreases with increasing temperature. The temperature at which the thermal conductivity peak occurs is dependent on the defect type. Different from SW or vacancy tubes, doped tubes are similar to the perfect ones with a sharp peak at the same temperature. Thermal conductivity goes up when the tube length grows or diameter declines. It seems that the length of thermal conductivity convergence for SW tubes is much shorter than perfect or vacancy ones. The SW or vacancy tubes are less sensitive to the diameter change, compared with perfect ones.

关键词: thermal conductivity, carbon nanotubes, Stone-Wales defects, molecular dynamics

Abstract: The thermal conductivity of carbon nanotubes with certain defects (doping, Stone-Wales, and vacancy) is investigated using non-equilibrium molecular dynamics method. The defective carbon nanotubes (CNTs) are compared with perfect tubes. The influences of type and concentration of the defect, length, diameter, and chirality of the tube, and the ambient temperature are taken into consideration. It is demonstrated that defects result in a dramatic reduction of thermal conductivity. Doping and Stone-Wales (SW) defects have greater effect on armchair tubes, while vacancy affects the zigzag ones more. Thermal conductivity of the nanotubes increases, reaches a peak, and then decreases with increasing temperature. The temperature at which the thermal conductivity peak occurs is dependent on the defect type. Different from SW or vacancy tubes, doped tubes are similar to the perfect ones with a sharp peak at the same temperature. Thermal conductivity goes up when the tube length grows or diameter declines. It seems that the length of thermal conductivity convergence for SW tubes is much shorter than perfect or vacancy ones. The SW or vacancy tubes are less sensitive to the diameter change, compared with perfect ones.

Key words: thermal conductivity, carbon nanotubes, Stone-Wales defects, molecular dynamics

中图分类号:  (Thermal properties of small particles, nanocrystals, nanotubes, and other related systems)

  • 65.80.-g
61.48.De (Structure of carbon nanotubes, boron nanotubes, and other related systems) 63.22.Gh (Nanotubes and nanowires) 02.60.Cb (Numerical simulation; solution of equations)