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.

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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.

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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.