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Monte Carlo simulation of quasielastic neutron scattering from localised and long-range hydrogen motion in C15 Laves phase intermetallic compounds

Bull, DJ, Broom, DP and Ross, DK 2003, 'Monte Carlo simulation of quasielastic neutron scattering from localised and long-range hydrogen motion in C15 Laves phase intermetallic compounds' , Chemical Physics, 292 (2-3) , pp. 153-160.

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Abstract

A number of cubic C15 Laves phase intermetallic compounds are able to absorb large amounts of hydrogen. At low solute concentrations, the protons occupy tetrahedral interstitial sites, which form a network of hexagons. It is believed that the motion of hydrogen occurs on two distinct time-scales; a rapid localised motion around the hexagons, coupled with a slower long-range diffusion between hexagons. Results from Monte Carlo simulations of hydrogen diffusion in a Laves phase compound are presented. It is demonstrated that the incoherent quasielastic neutron scattering function, obtained from the simulations, can be interpreted in terms of a broad and a narrow Lorentzian component, emanating from hydrogen motion on the two time scales. The narrower component follows a Chudley-Elliot model, indicative of long-range diffusion, whilst the broader component can be interpreted in terms of localised motion. The calculated effective jump length for long-range diffusion is significantly in excess of the actual jump-length, in agreement with experimental observation. The model is briefly discussed in relation to hydrogen diffusion in ZrV2H1.1.

Item Type: Article
Uncontrolled Keywords: Quasielastic neutron scattering; Monte Carlo simulation; Metal hydride; C15 Laves phase
Themes: Subjects / Themes > Q Science > QD Chemistry
Subjects / Themes > Q Science > QC Physics
Subjects outside of the University Themes
Schools: Colleges and Schools > College of Science & Technology > School of Computing, Science and Engineering > Materials & Physics Research Centre
Colleges and Schools > College of Science & Technology
Colleges and Schools > College of Science & Technology > School of Computing, Science and Engineering
Journal or Publication Title: Chemical Physics
Publisher: Elsevier
Refereed: Yes
ISSN: 03010104
Depositing User: H Kenna
Date Deposited: 22 Aug 2007 14:40
Last Modified: 20 Aug 2013 16:46
URI: http://usir.salford.ac.uk/id/eprint/312

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