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Theory of hydrogen in liquid and solid metals

Mainwood, A; Stoneham, AM; (1976) Theory of hydrogen in liquid and solid metals. Journal of the Less Common Metals , 49 (1-2) 271 - 281. 10.1016/0022-5088(76)90040-0. Green open access

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Abstract

A method for calculating the interatomic forces between isolated hydrogens and their host metal atoms is outlined. The method uses a semiempirical, molecular-orbital approach for a suitable cluster of atoms, with the empirical parameters fitted to experimental potential energy curves for diatomic molecules. Parameters suitable for hydrogen in liquid or solid Li and Na are given. The method is applied to the calculation of solvation energies of hydrogen in liquid Li and Na, where satisfactory agreement with experiment is obtained. Detailed potential energy surfaces are also found for H in solid Na and estimates are made of local mode frequencies, the stability of the tetrahedral sites, lattice relaxation, and effective charges, and atomic radii. Neither the anionic nor the protonic limit is appropriate. It has not proved possible to describe the potential energy surfaces in terms of a sum of twobody and volume-dependent terms alone.

Type: Article
Title: Theory of hydrogen in liquid and solid metals
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/0022-5088(76)90040-0
Publisher version: http://dx.doi.org/10.1016/0022-5088(76)90040-0
Language: English
Additional information: Text made available to UCL Discovery by kind permission of Elsevier B.V., 2012
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
URI: https://discovery.ucl.ac.uk/id/eprint/59744
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