Europhys. Lett., 63 (4) , pp. 545-548 (2003)
Ab initio study of the site ordering in the - phaseH. Libotte and J. P. Gaspard
Condensed Matter Physics Laboratory, University of Liège, B5 B-4000, Sart-Tilman, Belgium
(Received 3 April 2003; accepted in final form 17 June 2003)
Site ordering of the - phase of is studied in the framework of the density functional formalism. Different order configurations are compared in order to elucidate the local structure of the - phase of . This theoretical work confirms the latest EXAFS results where a local chemical disorder was observed.
62.50.+p - High-pressure and shock-wave effects in solids and liquids.
64.60.Cn - Order-disorder transformations; statistical mechanics of model systems.
64.70.Kb - Solid-solid transitions.
© EDP Sciences 2003