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Vacancy trapping mechanism for hydrogen bubble formation in metal

机译：金属中氢气泡形成的空位俘获机理

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摘要

We reveal the microscopic vacancy trapping mechanism for H bubble formation in W based on first-principles calculations of the energetics of H-vacancy interaction and the kinetics of H segregation. Vacancy provides an isosurface of optimal charge density that induces collective H binding on its internal surface, a prerequisite for the formation of H_2 molecule and nucleation of H bubble inside the vacancy. The critical H density on the vacancy surface before the H_2 formation is found to be 10~(19)-10~(20) H atoms per m~2. We believe that such mechanism is generally applicable for H bubble formation in metals and metal alloys.
机译：基于H-空位相互作用的能量学和H-偏析动力学的第一性原理计算，我们揭示了W中H气泡形成的微观空位捕获机理。空位提供最佳电荷密度的等值面，该等值面在其内表面上诱导集体的H结合，这是H_2分子形成和空位内H气泡成核的先决条件。在H_2形成之前，空位表面的临界H密度为每m〜2 10〜（19）-10〜（20）个H原子。我们认为这种机制通常适用于金属和金属合金中的H气泡形成。

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  • 来源
    《Physical review》 |2009年第17期|172103.1-172103.4|共4页
  • 作者

    Yue-Lin Liu; Ying Zhang; Hong-Bo Zhou; Guang-Hong Lu; Feng Liu; G.-N. Luo;

  • 作者单位

    Department of Physics, Beijing University of Aeronautics and Astronautics, Beijing 100191, China;

    Department of Physics, Beijing University of Aeronautics and Astronautics, Beijing 100191, China;

    Department of Physics, Beijing University of Aeronautics and Astronautics, Beijing 100191, China;

    Department of Physics, Beijing University of Aeronautics and Astronautics, Beijing 100191, China;

    Department of Materials Science and Engineering, University of Utah, Salt Lake City, Utah 84112, USA;

    Institute of Plasma Physics, Chinese Academy of Sciences, Hefei 230031, China;

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  • 正文语种 eng
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  • 关键词

    metals and alloys;

    机译：金属和合金;

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