Volume 63, Number 4, August 2003
|Page(s)||545 - 548|
|Section||Condensed matter: structure, mechanical and thermal properties|
|Published online||01 November 2003|
Ab initio study of the site ordering in the β- phase
Condensed Matter Physics Laboratory, University of Liège, B5 B-4000, Sart-Tilman, Belgium
Accepted: 17 June 2003
Site ordering of the β- 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 β- phase of . This theoretical work confirms the latest EXAFS results where a local chemical disorder was observed.
PACS: 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
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