Contribution à l'étude de la structure et de la thermodynamique des métaux liquides par la théorie des équations intégrales

Abstract : Nowadays, the integral equation theory is one of the most powerful semi-analytic methods to obtain the pair correlation function of a liquid. A detailed study of self-consistent integral equations gives rise to a numerical procedure suitable for liquid metals. Once the effective pair potentiel is derived on the basis of the pseudopotential theory, the structure and thermodynamical properties of alkali metals as well as of the 3D transition metal series are obtained. The use of some recent electron-ion interaction models leads to results in good agreement with experimental data. When performing the isothermal compressibility calculations of the metals under study, it appears that the pair potential deerivatives with respect to density can be neglected. Therefore, the scheme employed here successfully might be extented to alloys as well as be applied to the inverse problem. It is also shown that the nature of the pair potential changes gradually from metallic to non-metallic state when the critical point is approached along the liquid-vapour coexistence curve
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Noël Jakse. Contribution à l'étude de la structure et de la thermodynamique des métaux liquides par la théorie des équations intégrales. Matériaux et structures en mécanique [physics.class-ph]. Université Paul Verlaine - Metz, 1993. Français. ⟨NNT : 1993METZ030S⟩. ⟨tel-01775489⟩

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