科研之友
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摘要
Hydrogen solubility and interaction with vacancies and divacancies are investigated in 12 fcc metals by density functional theory. We show that in all studied fccmetals, vacancies trap H very efficiently and multiple H trapping is possible. H is stronger trapped by divacancies and even stronger by surfaces. We derive a condition for the maximum number of trapped H atoms as a function of the H chemical potential. Based on this criterion, the possibility of a dramatic increase of vacancy concentration (superabundant vacancy formation) in the studied metals is discussed.
- 出版日期2014-4-16
