Role of elastic and electronic interactions in trapping of hydrogen by impurities in transition metals

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Journal Title
Journal ISSN
Volume Title
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
1985
Major/Subject
Mcode
Degree programme
Language
en
Pages
7612-7616
Series
Physical Review B, Volume 31, Issue 12
Abstract
The interplay between the lattice distortion and the electronic contributions to the trapping of migrating hydrogen isotopes by substitutional impurities is investigated. We use a comprehensive calculational scheme incorporating (i) the effective-medium theory for the electronic interaction, (ii) the lattice Green’s function for elastic coupling, and (iii) the hydrogen quantum motion. The calculations for Ti and Cr impurities in V host show that lattice strain effects dominate. Cr, which otherwise provides an electronic trap site, does not induce trapping when elastic effects are incorporated. The situation in the case of Ti is just the reverse. We find no isotope dependence of the binding energy of hydrogen.
Description
Keywords
hydrogen isotopes, transition metals
Other note
Citation
Jena, P. & Nieminen, Risto M. & Puska, M. J. & Manninen, M. 1985. Role of elastic and electronic interacti in trapping of hydrogen by impurities in transition metals. Physical Review B. Volume 31, Issue 12. 7612-7616. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.31.7612.