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Contribution à l'étude des propriétés structurales et thermodynamiques des métaux alcalins et des métaux de transition, liquides

Abstract : This dissertation, which deals with some structural and thermodynamic aspects of liquid alkali and transition metals, is divided into 3 parts. First, we analyse the role of reference systems, at zero order, on the determination of the structural and thermodynamic properties of these liquid metals. In the second part, we take into account the free electron gas as well as the d-electrons, in the transition metals, calculating the pair interionic potential which allows to obtain the structure factor. In the third part, we bind together the previous view-points to determine the free energy owing to the Gibbs-Bogoliubov inequality. Then, we deduce various thermodynamic quantities. Although the outline of the structure factor curves is usually predicted by the hard sphere (HS) interactions, it has been anticipated that the one component plasma (OCP) model can also describe the structure of some liquid metals. Thus, we have compared the experiments to the results of thermodynamic properties for alkali and transition metals, from HS and OCP models. We have also given an analytic form for the OCP structure factor reproducting the first peak correctly. The determination of the pair potential of simple liquid metals as well as of transition metals has been carried out. The Wills and Harrison formulation has been used in which the hybridisation effects are treated by moving some electrons from the d-band to the band of conduction. The feature of the pair potential of transition metals is to depend on the volume as well as the ion arrangement. To ontain the thermodynamic properties we minimise the free energy relatively to a parameter of the reference system. Thus, we have shown that the OCP model is better than the HS model, for alkalis. Besides, it is found that the Ichimaru-Utsumi dielectric function provides the lowest energy, for alkalis. Lastly, the results of the free energy and others thermodynamic properties are in good agreement with experiments, for liquid metals under consideration
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Abdelali Derouiche. Contribution à l'étude des propriétés structurales et thermodynamiques des métaux alcalins et des métaux de transition, liquides. Matière Condensée [cond-mat]. Université Paul Verlaine - Metz, 1988. Français. ⟨NNT : 1988METZ021S⟩. ⟨tel-01775762⟩



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