中国物理B ›› 2013, Vol. 22 ›› Issue (7): 76601-076601.doi: 10.1088/1674-1056/22/7/076601

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

Study of lattice thermal conductivity of alpha-zirconium by molecular dynamics simulation

武天宇, 赖文生, 付宝勤   

  1. Laboratory of Advanced Materials, Department of Material Science and Engineering, Tsinghua University, Beijing 100084, China
  • 收稿日期:2012-08-11 修回日期:2013-01-15 出版日期:2013-06-01 发布日期:2013-06-01
  • 基金资助:
    Project supported by the National Basic Research Program of China (Grant No. 2010CB731601).

Study of lattice thermal conductivity of alpha-zirconium by molecular dynamics simulation

Wu Tian-Yu (武天宇), Lai Wen-Sheng (赖文生), Fu Bao-Qin (付宝勤)   

  1. Laboratory of Advanced Materials, Department of Material Science and Engineering, Tsinghua University, Beijing 100084, China
  • Received:2012-08-11 Revised:2013-01-15 Online:2013-06-01 Published:2013-06-01
  • Contact: Lai Wen-Sheng E-mail:wslai@tsinghua.edu.cn
  • Supported by:
    Project supported by the National Basic Research Program of China (Grant No. 2010CB731601).

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摘要： The non-equilibrium molecular dynamics method is adapted to calculate the phonon thermal conductivity of alphazirconium.By exchanging velocities of atoms in different regions, the stable heat flux and the temperature gradient are established to calculate the thermal conductivity. The phonon thermal conductivities under different conditions, such as different heat exchange frequencies, different temperatures, different crystallographic orientations, and crossing grain boundary (GB), are studied in detail with considering the finite size effect. It turns out that the phonon thermal conductivity decreases with the increase of temperature, and displays anisotropies along different crystallographic orientations. The phonon thermal conductivity in [0001] direction (close-packed plane) is largest, while the values in other two directions of [2110] and [0110] are relatively close. In the region near GB, there is a sharp temperature drop, and the phonon thermal conductivity is about one-tenth of that of the single crystal at 550 K, suggesting that the GB may act as a thermal barrier in the crystal.

关键词: alpha-zirconium, lattice thermal conductivity, molecular dynamics simulation

Abstract: The non-equilibrium molecular dynamics method is adapted to calculate the phonon thermal conductivity of alphazirconium.By exchanging velocities of atoms in different regions, the stable heat flux and the temperature gradient are established to calculate the thermal conductivity. The phonon thermal conductivities under different conditions, such as different heat exchange frequencies, different temperatures, different crystallographic orientations, and crossing grain boundary (GB), are studied in detail with considering the finite size effect. It turns out that the phonon thermal conductivity decreases with the increase of temperature, and displays anisotropies along different crystallographic orientations. The phonon thermal conductivity in [0001] direction (close-packed plane) is largest, while the values in other two directions of [2110] and [0110] are relatively close. In the region near GB, there is a sharp temperature drop, and the phonon thermal conductivity is about one-tenth of that of the single crystal at 550 K, suggesting that the GB may act as a thermal barrier in the crystal.

Key words: alpha-zirconium, lattice thermal conductivity, molecular dynamics simulation

中图分类号:  (Nonelectronic thermal conduction and heat-pulse propagation in solids;thermal waves)

  • 66.70.-f
65.40.-b (Thermal properties of crystalline solids) 44.10.+i (Heat conduction) 02.30.Em (Potential theory)