ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Ab initio study of H-vacancy interactions in fcc metals: implications for the formation of superabundant vacancies

R. Nazarov, T. Hickel, J. Neugebauer.

Physical Review B, 89, 144108, (2014)

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.

DOI: 10.1103/PhysRevB.89.144108
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