Dynamique de réseau et conductivité thermique dans les alliages métalliques complexes

Abstract : Complex metallic alloys are long range ordered materials, characterized by large cells, comprising several hundreds of atoms and cluster building blocks. A key property of CMAs is the low lattice thermal conductivity (1.3 W/m. K), which suggests a potential application for CMAs for thermoelectricity. Despite recent advances structure determination, the nature of the phonons modes remains an open question: do the clusters playing a role? Are there critical modes? To tackle this problem, my PhD project aims to understand the vibrational modes at atomic scale and the relation to lattice thermal conductivity in o-Al13Co4 which is an approximant of the quasicrystal, decagonal phase AlNiCo and the clathrate Ba8Ge40.3Au5.25. In this worked we have used Inelastic Neutron and X-ray Scattering experiments and atomic scale simulations, based on density functional theory and empirical pair potentials.A detailed analysis of the results of inelastic scattering experiments on monocrystals for the acoustic branches have shown, for the first time, a finite lifetime for acoustic phonons when they interact with the low-lying dispersion-less excitations due to atoms in the cluster. In both systems, we observe that when an acoustic branch flattens near the zone boundary, the phonon lifetime is a few picoseconds. The phonon lifetime is approximately independent of temperature like the lattice thermal conductivity. Lattice and molecular dynamics simulations with DFT and empirical, oscillating pair potentials show that the finite phonon lifetime is an anharmonic effect, due to structural disorder, explaining the weak temperature of the phonon lifetime. For o-Al13Co4, we have calculated the thermal conductivity with the Green-Kubo method based on equilibrium MD simulations. For Ba8Ge40.3Au5.25 we have developed a phenomenological model based on individual phonon modes. In conclusion, we have demonstrated how structural complexity affects thermal conductivity through the lattice dynamics.
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Pierre-François Lory. Dynamique de réseau et conductivité thermique dans les alliages métalliques complexes. Physique Nucléaire Expérimentale [nucl-ex]. Université Grenoble Alpes, 2015. Français. ⟨NNT : 2015GREAY042⟩. ⟨tel-01267253⟩

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