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

P. Jena*, R. M. Nieminen, M. J. Puska, Matti Manninen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

15 Citations (Scopus)
302 Downloads (Pure)

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 Greens 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.

Original languageEnglish
Pages (from-to)7612-7616
Number of pages5
JournalPhysical Review B
Volume31
Issue number12
DOIs
Publication statusPublished - 15 Jun 1985
MoE publication typeA1 Journal article-refereed

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