Détermination expérimentale et interprétation théorique de la structure des métaux polyvalents et de leurs alliages

Abstract : The aim of this thesis is manifold ; firstly showing the quality of Shaw local pseudo-potential to describe the structure of polyvalents metals and his transferability to alloys. Secondly doing the experimental study by neutron scattering of structure of the hetero-coordinated Mn-Zn liquid alloy, and highlighting the critical phenomenon of demixing for Bi-Ga liquid alloy with experimental tools (X-rays and neutrons) and structural simulation Reverse Monte-Carlo (RMC). This thesis is divided into two parts. In the first part, we develop the pseudo-potentials theory necessary to obtain the inter-ionic potential for both pure metals and alloys, we define the structural quantities which are the pair correlation functions and the structure factors, we present the molecular dynamics method. Then we will present and discuss our results obtained using the effective potential and molecular dynamics. These results concern the calculation of structural quantities of pure polyvalent metals (Al, Ga, Cd, In, Sn, Tl, Pb, Bi),and their alloys whose experimental data are avaible (Bi-Pb, Pb-Sn et Ga-Pb). We particulary discuss the transferability of the Shaw local pseudo-potential from pure liquid to liquid alloy. In the second part, we detail the process of diffusion of the two experimental methods most used for determining the structure of liquid metals and their alloys, which are the neutron scattering and X-ray diffraction. We explain the standard and magnetic methods of correction used for the Mn-Zn liquid alloy. We will also present the RMC structural simulation that will be used to highlight the local order in the Bi-Ga liquid alloy structure witch present a threshold of miscibility
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Driss Es Sbihi. Détermination expérimentale et interprétation théorique de la structure des métaux polyvalents et de leurs alliages. Autre [cond-mat.other]. Université Paul Verlaine - Metz, 2009. Français. ⟨NNT : 2009METZ024S⟩. ⟨tel-01752648⟩

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