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Transition metal alloys. --- Alloys

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Crystal lattices --- Transition metal alloys --- Alloys --- Crystals --- Crystallography, Mathematical --- Lattice theory --- Twinning (Crystallography) --- Lattices --- Crystal lattices. --- Transition metal alloys.

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Physical metallurgy. --- Phase rule and equilibrium. --- Phase transformations (Statistical physics) --- Transition metal alloys. --- Transition metals. --- Métallurgie physique --- Loi des phases et équilibre --- Transitions de phase --- Métaux de transition --- Mathematical models. --- Modèles mathématiques --- Alliages --- 669 --- 669 Metallurgy --- Metallurgy

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The focus of this thesis is the computational modelling of transition metal bimetallic (nanoalloy) clusters. More specifically, the study of Pd-Pt, Ag-Pt, Au-Au and Pd-Au as a few tens of atoms in the gas phase. The author used a combination of global optimization techniques - coupled with a Gupta-type empirical many-body potential - and Density Functional Theory (DFT) calculations to study the structures, bonding and chemical ordering, as well as investigate the chemisorptions of hydrogen and carbon monoxide on bimetallic clusters. This research is highly relevant to experimental catalytic studies and has resulted in more than seven publications in international journals.

Transition metal alloys. --- Mechanical Engineering --- Chemistry --- Physical Sciences & Mathematics --- Engineering & Applied Sciences --- Metallurgy & Mineralogy --- Physical & Theoretical Chemistry --- Nanostructured materials --- Metal clusters. --- Molecular dynamics --- Computer simulation. --- Colloidal metal particles --- Metal particles, Colloidal --- Nanomaterials --- Nanometer materials --- Nanophase materials --- Nanostructure controlled materials --- Nanostructure materials --- Ultra-fine microstructure materials --- Dynamics, Molecular --- Chemistry. --- Chemistry, Physical and theoretical. --- Catalysis. --- Nanochemistry. --- Theoretical and Computational Chemistry. --- Dynamics --- Microclusters --- Microstructure --- Nanotechnology --- Activation (Chemistry) --- Chemistry, Physical and theoretical --- Surface chemistry --- Nanoscale chemistry --- Chemistry, Analytic --- Nanoscience --- Physical sciences --- Analytical chemistry --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry