Structure, stability and diffusion of hydrogen in tungsten: A first-principles study

被引：124

作者：

Liu, Yue-Lin ^{[1
]}

Zhang, Ying ^{[1
]}

Luo, G. -N. ^{[2
]}

Lu, Guang-Hong ^{[1
]}

机构：

[1] Beijing Univ Aeronaut & Astronaut, Dept Phys, Beijing 100191, Peoples R China

[2] Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China

来源：

JOURNAL OF NUCLEAR MATERIALS | 2009年 / 390-91卷

关键词：

DEUTERIUM; RETENTION; LOCATION; HE;

D O I：

10.1016/j.jnucmat.2009.01.277

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using a first-principles method, we have investigated structure, stability and diffusion of hydrogen (H) in tungsten (W). We found that single H atom prefers to occupy the tetrahedral interstitial site with the formation energy of similar to-2.45 eV. Two H in the tetrahedral interstitial sites form a pairing cluster along the < 110 > directions with the H-H distance of similar to 2.22 angstrom, while the corresponding binding energy is only 0.02 eV, indicating a very weak attractive interaction. This Suggests that H itself is not capable of trapping other H atoms to form a H-2 molecule. The kinetics of H in intrinsic W is discussed, and the diffusion barrier of H that jumps between the tetrahedral interstitials is calculated to be 0.20 eV. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：1032 / 1034

页数：3

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