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Une modélisation de la structure des verres métalliques: analyse microscopique, confrontation avec l'expérience.

Abstract : In this thesis, we present the construction and analysis of a model of compact amorphous structure. We show in a first part how to obtain, with given atomic interaction potential, a structure with reproducible characteristics, with a high density and whose pair correlation function is similar to those obtained experimentally for metallic glasses. We then analyze in detail the structure obtained. Different existing tools are used to describe the disordered structures: Voronoi polyhedra, interstitial spheres... We propose a method to completely break down the structure into simple geometric units. A chapter is devoted to the elastic properties, and we highlight the importance of atomic rearrangements during a constraint. Another chapter is devoted to atomic diffusion by interstitials in an amorphous matrix. The Monte Carlo method allows us to conduct this study. An analysis in terms of percolation gives a good picture of the diffusion mechanisms. Finally, we construct a model of a palladium-silicon alloy. Its characteristics are in good agreement with the experimental results. The different local environments are described, especially around silicon atoms.
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Frédéric Lançon. Une modélisation de la structure des verres métalliques: analyse microscopique, confrontation avec l'expérience.. Physique Numérique [physics.comp-ph]. Université scientifique et médicale de Grenoble; Institut national polythecnique de Grenoble, 1984. Français. ⟨tel-02119397⟩

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