Hydrogen and deuterium decoration of In-vacancy complexes in nickel

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© 1987 American Physical Society (APS). This is the accepted version of the following article: Puska, M. J. & Nieminen, Risto M. & Jena, P. 1987. Hydrogen and deuterium decoration of In-vacancy complexes in nickel. Physical Review B. Volume 35, Issue 12. 6059-6063. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.35.6059, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.35.6059.
Journal Title
Journal ISSN
Volume Title
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
1987
Major/Subject
Mcode
Degree programme
Language
en
Pages
6059-6063
Series
Physical Review B, Volume 35, Issue 12
Abstract
The quantum-mechanical states of hydrogen and deuterium in pure and defected nickel have been calculated using the effective-medium theory. The defects considered include monovacancies, the substitutional In impurity, a complex of four vacancies, and a complex of an In impurity decorated with a tetrahedron of four vacancies. While the substitutional In impurity does not trap hydrogen, the vacancy and the vacancy complexes with and without In association do. The calculated binding energy to the four vacancy complex is nearly insensitive to the hydrogen isotopic mass and to the In decoration. These results, along with the dependence of the hydrogen binding energy on multiple hydrogen occupancy of the In vacancy complex, are compared with recent perturbed-angular-correlation experiments.
Description
Keywords
hydrogen, deuterium, nickel
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Citation
Puska, M. J. & Nieminen, Risto M. & Jena, P. 1987. Hydrogen and deuterium decoration of In-vacancy complexes in nickel. Physical Review B. Volume 35, Issue 12. 6059-6063. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.35.6059.