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Paving a way to suppress hydrogen blistering by investigating the hydrogen-beryllium interaction in tungsten

机译：通过研究钨中的氢铍相互作用来铺平抑制氢气的方法

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摘要

We have investigated the hydrogen-beryllium (H-Be) interaction and the behavior of Be in tungsten (W) in order to explore the influence mechanism of Be on H using a first-principles method. A single Be atom is energetically favorable sitting at the octahedral interstitial site (OIS) instead of the tetrahedral interstitial site (TIS), and prefers to diffuse along the OIS -> TIS -> OIS path. Interestingly, it has been demonstrated that there is large binding energy between Be atoms in W (>1 eV), leading to them energetically clustering. This can be attributed to the strong Be-W repulsion and the intrinsic electrophobic properties of Be. Further, it is found Be has significant effect on H behavior in W. On the one hand, the interstitial Be atom can enhance the stability of H in W, and thus it can serve as a trapping center for H, due to the redistribution of electron density induced by Be. This will block H diffusing deeper into the bulk, leading to the decrease of H retention in W. On the other hand, the H trapping capability of vacancy will be severely weakened by Be, because Be will provide electrons to vacancy resulting in the increasing of the electron density. Hence, the Be-V complex only can hold 5H atoms, 58.3% less than that of the Be-free vacancy, and there is no H-2 molecule formation. This indicates Be could suppress H bubbles formation in W. Consequently, H retention and blistering in W can be suppressed by doping Be.
机译：我们研究了氢溴酸铍（H-BE）相互作用和在钨（W）中的行为，以利用第一原理方法探讨在H上的影响机制。单一的原子坐在八面体间隙位点（OIS）而不是四面体间隙位点（TIS），并且更喜欢沿着OIS - > TIS - > OIS路径扩散。有趣的是，已经证明了W（> 1eV）中的原子之间存在大的结合能量，导致它们能够积分聚类。这可以归因于强的BE-W排斥和具有的内在电泳特性。此外，它发现对W中的H行为具有显着影响。一方面，间隙是原子可以增强H在W中的稳定性，因此它可以用作H的捕获中心，由于重新分配由电子密度引起的。这将阻止H扩散到散装中，导致W的H保留减少。另一方面，空缺的H捕获能力将严重削弱，因为它将提供电子空缺导致增加电子密度。因此，BE-V复合物只能容纳5h原子，比不可比空位的58.3％少，并且没有H-2分子形成。这表明可以抑制W中的H气泡形成。因此，通过掺杂可以抑制W中的H保留和起泡。

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  • 来源
    《RSC Advances》 |2016年第105期|共10页
  • 作者

    Zhou Hong-Bo; Momanyi Nyachieo Kennedy; Li Yu-Hao; Jiang Wei; Li Xiao-Chun;

  • 作者单位

    Beihang Univ Dept Phys Beijing 100191 Peoples R China;

    Beihang Univ Dept Phys Beijing 100191 Peoples R China;

    Beihang Univ Dept Phys Beijing 100191 Peoples R China;

    Univ Utah Dept Mat Sci &

    Engn Salt Lake City UT 84112 USA;

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

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
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