Theory of hydrogen and helium impurities in metals
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© 1984 American Physical Society (APS). This is the accepted version of the following article: Puska, M. J. & Nieminen, Risto M. 1984. Theory of hydrogen and helium impurities in metals. Physical Review B. Volume 29, Issue 10. 5382-5397. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.29.5382, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.29.5382.
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School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
1984
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Language
en
Pages
5382-5397
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Physical Review B, Volume 29, Issue 10
Abstract
A powerful computational scheme is presented for calculating the static properties of light interstitials in metallic hosts. The method entails (i) the construction of the potential-energy field using the quasiatom concept, (ii) the wave-mechanical solution of the impurity distribution ("zero-point motion"), (iii) calculation of the forces exerted on the adjacent host atoms and their displacements, and (iv) iteration to self-consistency. We investigate self-trapping phenomena in bcc and fcc metals in detail, and calculate both the ground and low-lying excited states. Implications of the wave-mechanical or band picture to diffusion mechanisms and inelastic scattering experiments are discussed. Impurities treated are μ+, H, D, T, and He, and particular attention is paid to isotope effects among the hydrogenic impurities. It is argued that especially for μ+ and H the quantum nature of the impurity is crucial. The calculated results are in agreement with a wealth of experimental data.Description
Keywords
hydrogen, helium, impurities, metals
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Citation
Puska, M. J. & Nieminen, Risto M. 1984. Theory of hydrogen and helium impurities in metals. Physical Review B. Volume 29, Issue 10. 5382-5397. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.29.5382.