Bull, DJ 
ORCID: https://orcid.org/0000-0001-9406-2031, 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.
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 |
|---|---|
| Themes: | Subjects / Themes > Q Science > QD Chemistry Subjects / Themes > Q Science > QC Physics Subjects outside of the University Themes |
| Schools: | Schools > School of Computing, Science and Engineering Schools > School of Computing, Science and Engineering > Salford Innovation Research Centre |
| Journal or Publication Title: | Chemical Physics |
| Publisher: | Elsevier |
| Refereed: | Yes |
| ISSN: | 0301-0104 |
| Related URLs: | |
| Depositing User: | H Kenna |
| Date Deposited: | 22 Aug 2007 13:40 |
| Last Modified: | 27 Aug 2021 19:48 |
| URI: | https://usir.salford.ac.uk/id/eprint/312 |
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