Theory of hydrogen and helium impurities in metals

M. J. Puska*, R. M. Nieminen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

131 Citations (Scopus)
138 Downloads (Pure)


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 +, H, D, T, and He, and particular attention is paid to isotope effects among the hydrogenic impurities. It is argued that especially for + and H the quantum nature of the impurity is crucial. The calculated results are in agreement with a wealth of experimental data.

Original languageEnglish
Pages (from-to)5382-5397
Number of pages16
JournalPhysical Review B
Issue number10
Publication statusPublished - 15 May 1984
MoE publication typeA1 Journal article-refereed

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