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Hydrogen interaction with point defects in tungsten

机译:氢与钨中点缺陷的相互作用

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First-principles calculations were used in determining the binding and trapping properties of hydrogen to point defects in tungsten. Hydrogen zero-point vibrations were taken into account. It was concluded that the monovacancy can hold up to five hydrogen atoms at room temperature. The hydrogen was found to distort the self-interstitial atom configuration geometry. The interaction of hydrogen with the transmutation reaction impurities Re and Os were studied. It was found that the substitutional Re and Os have a negligible effect on the hydrogen trapping whereas the interstitial Os may increase the hydrogen inventory in tungsten.
机译:第一性原理计算用于确定氢的结合和俘获性质以指出钨中的缺陷。氢零点振动已考虑在内。结论是,单空位在室温下最多可容纳五个氢原子。发现氢使自填隙原子构型几何变形。研究了氢与the变反应杂质Re和Os的相互作用。发现取代的Re和Os对氢的俘获影响可忽略不计,而间隙Os可能增加钨中的氢存量。

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