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中国物理学会期刊

带有碳杂质的钨中氢稳定性的第一性原理研究

CSTR: 32037.14.aps.61.046104

Stability of hydrogen in tungsten with carbon impurity: a first-principles study

CSTR: 32037.14.aps.61.046104
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  • 应用第一性原理计算方法研究了碳(C)原子对钨(W)中氢(H)原子稳定性的影响. 本征W中, 当C-H间距离为~2.5 Å时, H的溶解能出现最低值, 此时为H最稳定的位置. W中存在空位时, 由于C的影响, H占据的最佳电子密度面值为0.10 Å-3. 研究发现, W中单空位最多能容纳10个H原子, 且不能形成H分子, 不同于没有C存在的情况, 表明C对W中H稳定性存在很大影响. 此外, 当两个C原子存在于空位中时, H占据的最佳电子密度面值变为0.13 Å-3.

     

    Stability of hydrogen (H) in tungsten (W) with carbon (C) impurity is investigated by using the first-principles method. In intrinsic W, C exhibits a week attractive interaction with H at a distance of ~2.5Å, and it is the most stable site of H in the bulk W with C. In the presence of the monovacancy in W, H prefers to bind onto an isosurface of the same charge density of 0.10 Å-3, due to the existence of C. Our research finds that the monovacancy in W can contain only ten H atoms and H molecule cannot be formed in comparison with the result without C, suggesting a strong effect of C on H stability in W. When two C atoms exit in the vacancy, the charge density of the isosurface that H binds onto is 0.13 Å-3.

     

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