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首页> 外文期刊>Journal of Nuclear Materials: Materials Aspects of Fission and Fusion >First principles study of inert-gas (helium, neon, and argon) interactions with hydrogen in tungsten
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First principles study of inert-gas (helium, neon, and argon) interactions with hydrogen in tungsten

机译：第一原理研究inert-天然气（氦，氖和氩气）与钨中氢的相互作用

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We have systematically evaluated binding energies of hydrogen with inert-gas (helium, neon, and argon) defects, including interstitial clusters and vacancy-inert-gas complexes, and their stable configurations using first-principles calculations. Our calculations show that these inert-gas defects have large positive binding energies with hydrogen, 0.4-1.1 eV, 0.7-1.0 eV, and 0.6-0.8 eV for helium, neon, and argon, respectively. This indicates that these inert-gas defects can act as traps for hydrogen in tungsten, and impede or interrupt the diffusion of hydrogen in tungsten, which supports the discussion on the influence of inert-gas on hydrogen retention in recent experimental literature. The interaction between these inert-gas defects and hydrogen can be understood by the attractive interaction due to the distortion of the lattice structure induced by inert-gas defects, the intrinsic repulsive interaction between inert-gas atoms and hydrogen, and the hydrogen-hydrogen repelling in tungsten lattice. (C) 2017 Elsevier B.V. All rights reserved.
机译：我们系统地评估了用惰性气体（氦，氖和氩气）缺陷的氢气的结合能量，包括间隙簇和空位 - 惰性气体复合物，以及使用一致原理计算的稳定配置。我们的计算表明，这些惰性气体缺陷分别具有氢，0.4-1.1eV，0.7-1.0eV和0.6-0.8 eV的氢，0.7-1.0eV和0.6-0.8 eV。这表明这些惰性气体缺陷可以充当钨中氢的疏水膜，并阻碍钨氢的扩散，这支持讨论惰性气体对近期实验文献中的氢保留的影响。通过惰性气体缺陷引起的晶格结构的变形，可以理解这些惰性气体缺陷和氢之间的相互作用，惰性气体原子和氢气之间的固有的排斥相互作用，以及氢气排斥在钨格。 （c）2017年Elsevier B.V.保留所有权利。

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    Kong Xiang-Shan; Hou Jie; Li Xiang-Yan; Wu Xuebang; Liu C. S.; Chen Jun-Ling; Luo G. -N.;

  • 作者单位

    Chinese Acad Sci Inst Solid State Phys Key Lab Mat Phys POB 1129 Hefei 230031 Peoples R China;

    Chinese Acad Sci Inst Solid State Phys Key Lab Mat Phys POB 1129 Hefei 230031 Peoples R China;

    Chinese Acad Sci Inst Solid State Phys Key Lab Mat Phys POB 1129 Hefei 230031 Peoples R China;

    Chinese Acad Sci Inst Solid State Phys Key Lab Mat Phys POB 1129 Hefei 230031 Peoples R China;

    Chinese Acad Sci Inst Solid State Phys Key Lab Mat Phys POB 1129 Hefei 230031 Peoples R China;

    Chinese Acad Sci Inst Plasma Phys Hefei 230031 Peoples R China;

    Chinese Acad Sci Inst Plasma Phys Hefei 230031 Peoples R China;

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  • 中图分类 原子能技术;
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