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Theory of hydrogen and helium impurities in metals
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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en
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16
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Physical Review B, Volume 29, issue 10, pp. 5382-5397
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 +, 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.
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Puska, M J & Nieminen, R M 1984, 'Theory of hydrogen and helium impurities in metals', Physical Review B, vol. 29, no. 10, pp. 5382-5397. https://doi.org/10.1103/PhysRevB.29.5382