Chin. Phys. B ›› 2012, Vol. 21 ›› Issue (12): 126103-126103.doi: 10.1088/1674-1056/21/12/126103

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

First-principles investigation on diffusion behaviours of H isotopes: From W(110) surface into bulk and in bulk W

刘悦林a, 芦苇a, 高安远a, 桂漓江b, 张颖b   

  1. a Department of Physics, Yantai University, Yantai 264005, China;
    b Department of Physics, Beihang University, Beijing 100191, China
  • 收稿日期:2012-03-15 修回日期:2012-06-10 出版日期:2012-11-01 发布日期:2012-11-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 51101135).

First-principles investigation on diffusion behaviours of H isotopes: From W(110) surface into bulk and in bulk W

Liu Yue-Lin (刘悦林)a, Lu Wei (芦苇)a, Gao An-Yuan (高安远)a, Gui Li-Jiang (桂漓江)b, Zhang Ying (张颖)b   

  1. a Department of Physics, Yantai University, Yantai 264005, China;
    b Department of Physics, Beihang University, Beijing 100191, China
  • Received:2012-03-15 Revised:2012-06-10 Online:2012-11-01 Published:2012-11-01
  • Contact: Liu Yue-Lin E-mail:liuyl@ytu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 51101135).

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摘要： The diffusion behaviours of hydrogen (H), deuterium (D), and tritium (T) from W(110) surface into bulk and in bulk W are investigated using a first-principles calculations combined with simplified models. The diffusion energy barrier is shown to be 1.87 eV from W(110) surface to the subsurface, along with a much reduced barrier of 0.06 eV for the reverse diffusion process. After H enters into the bulk, its diffusion energy barrier with quantum correction is 0.19 eV. In terms of the diffusion theory presented by Wert and Zener, the diffusion pre-exponential factor of H is calculated to be 1.57×10-7 m2·s-1, and it is quantitatively in agreement with experimental value of 4.1×10-7 m2·s-1. Subsequently, according to mass dependence (√1/m ) of H isotope effect, the diffusion pre-exponential factors of D and T are estimated to be 1.11×10-7 m2·s-1 and 0.91×10-7 m2·s-1, respectively.

关键词: W, hydrogen isotopes, diffusion

Abstract: The diffusion behaviours of hydrogen (H), deuterium (D), and tritium (T) from W(110) surface into bulk and in bulk W are investigated using a first-principles calculations combined with simplified models. The diffusion energy barrier is shown to be 1.87 eV from W(110) surface to the subsurface, along with a much reduced barrier of 0.06 eV for the reverse diffusion process. After H enters into the bulk, its diffusion energy barrier with quantum correction is 0.19 eV. In terms of the diffusion theory presented by Wert and Zener, the diffusion pre-exponential factor of H is calculated to be 1.57×10-7 m2·s-1, and it is quantitatively in agreement with experimental value of 4.1×10-7 m2·s-1. Subsequently, according to mass dependence (√1/m ) of H isotope effect, the diffusion pre-exponential factors of D and T are estimated to be 1.11×10-7 m2·s-1 and 0.91×10-7 m2·s-1, respectively.

Key words: W, hydrogen isotopes, diffusion

中图分类号:  (Theory and models of radiation effects)

  • 61.80.Az
67.63.-r (Hydrogen and isotopes) 66.30.-h (Diffusion in solids)