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The configuration of multiple hydrogen atoms trapped in a tungsten monovacancy is investigated using first-principles calculations to determine trapping energy. Unlike previous computational studies, ...which have reported that hydrogen in BCC metal monovacancies occupies octahedral interstitial sites, it is found that the stable sites shift towards tetrahedral interstitial sites as the number of hydrogen atoms increases. As a result, a maximum of twelve hydrogen atoms can become trapped in a tungsten monovacancy.続きを見る
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