Role of elastic and electronic interactions in trapping of hydrogen by impurities in transition metals
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© 1985 American Physical Society (APS). This is the accepted version of the following article: 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, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.31.7612.
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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en
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7612-7616
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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
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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.