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Atomic-scale Effects of Hydrogen in Iron toward Hydrogen Embrittlement: Ab-initio Study

机译：铁中氢对氢脆的原子尺度效应：从头算研究

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We have investigated atomic-scale effects of hydrogen atoms in α-Fe by means of ab-initio calculations and examined microscopic mechanism of hydrogen embrittlement in Fe-based materials. Our calculations indicate that accumulation of interstitial hydrogen in a tensile-stress-concentrated region ahead of a crack tip is estimated to be hundredfold increase of the concentration at most, which is much lower than the assumption of the representative models for hydrogen embrittlement. On the contrary, we quantitatively demonstrate that hydrogen significantly facilitates vacancy formation in α-Fe and the resultant vacancies trapping hydrogen incline to the anisotropic clusterization. These results suggest considerable contribution of vacancy-related processes to hydrogen embrittlement in those materials, rather than support interstitial hydrogen effects on which the existent models mainly based.
机译：我们已经通过从头算的方法研究了α-Fe中氢原子的原子尺度效应，并研究了铁基材料中氢脆的微观机理。我们的计算表明，在裂纹尖端之前的拉伸应力集中区域中，间隙氢的积累最多估计是其浓度的百倍增加，这远低于代表性的氢脆模型的假设。相反，我们定量地证明了氢显着促进了α-Fe中的空位形成，并且所形成的空位将氢捕获到各向异性簇中。这些结果表明，与空位有关的过程对这些材料中的氢脆化有很大贡献，而不是支持现有模型主要基于的间隙氢效应。

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