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The thermodynamic properties of the Co-Cr-Mo ternary system have been described. Available experimental data on the system have been assessed and applied to optimize the parameters used in the thermodynamic models within the Calphad method. Meanwhile, samples were made by the powder metallurgical process and heat treated (sintered) at 1573 K to investigate the phase diagram data related to the intermetallic phases, such as σ, μ and R phases present in the system. With the optimized thermodynamic description, we are able to fit most of the experimental data in the literature and from this work. However, the one phase field of R is too narrow in the present description. Furthermore, at 1573 K the extension of the phase boundary of σ toward the Co corner needs to be improved. In addition, the calculated phase diagram at 1573 K shows a fcc-bcc-σ three-phase equilibrium near the Co-Cr binary side. This is not shown in the experimentally determined ternary phase diagram but is necessary in order to match the recent data on the Co-Cr binary system.

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Aerospace and aeronautics industries push forward the research to improve constantly the quality, safety, and cost of flights. The main ways of improving products are to create lighter and better components, under a highly controlled processing from the research and development to the production at a big scale.  To achieve those goals, new processes and new materials are constantly created by engineers. In this perspective, titanium alloys have been developed and studied as they provide good mechanical properties and low density. To reduce the production costs and waste due to machining, additive manufacturing has started to be implemented on the manufacturing chains. Titanium alloys seemed to react very well to additive manufacturing, but there are still some problematics that need to be answered.  The main problematic of this thesis comes from the process development cell. It has been stated that two different titanium-based alloys, Ti-6Al-4V and Ti-6Al-2Mo-4Zr-2Sn, showed the same behavior under additive manufacturing, which is not an evident statement. Therefore, the goal of this work will be to understand the behavior of those two alloys by simulations and use of key parameters in order to model the process in a proper and accurate way.

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This thesis performed within the Collaborative Research Center 799 describes a development of the metal-ceramic thermodynamic databases as applied to the design of the TRIP-Matrix-Composite materials. A wide range of theoretical and experimental investigations have been carried out in the relevant systems of Fe–Mg–Zr–O, Mg–Ti–Zr–O and Mg–Mn–Zr–O. Thermodynamic data were obtained using experimental methods of calorimetry and ab-initio calculations. Phase relations in the constituent binary and ternary systems have been studied using different types of static and dynamic methods. The obtained results allowed an assessment of thermodynamic parameters of the aforementioned systems using CALPHAD approach. The thermodynamic calculations have been performed to predict interfacial reactions within the composite material as well as to made recommendations for the design and further development of production processes for TRIP-Matrix-Composite materials.

La phase sigma peut servir de prototype de phases topologiquement compactes, car la phase sigma possède une large gamme d'homogénéité et il existe de nombreuses données expérimentales disponibles pour la phase sigma. Dans le présent travail, les propriétés physiques, comprenant l'ordre atomique, le volume molaire, l'enthalpie de formation et le module d’élasticité isostatique, de la phase sigma binaire ont été étudiées en utilisant les calculs de premiers principes et la méthode CALPHAD combinée aux données expérimentales de la littérature.Tout d'abord, nous avons constaté que l'ordre atomique (c'est-à-dire la distribution du constituant atomique ou la préférence d'occupation du site sur les sites non équivalents d'une structure cristalline) de la phase sigma est affecté par le facteur de taille et la configuration électronique des éléments constitutifs. En outre, nous avons dissocié les effets de ces facteurs d'influence sur l'ordre atomique. Ensuite, nous avons mis en évidence un effet de l'ordre atomique sur l'enthalpie de formation, le module d’élasticité isostatique et le volume molaire. A l'état ordonné à 0K, la phase sigma a une faible enthalpie de formation et un grand module d’élasticité isostatique. L'influence de l'ordre atomique sur le volume molaire de la phase sigma dépend de la configuration électronique des deux éléments constitutifs. Par ailleurs, la base de données des volumes molaires des phases sigma binaires a été construite, ce qui devrait grandement faciliter la conception du matériau. Enfin, nous avons discuté de la prédiction de l'occupation du site de la phase sigma en utilisant la méthode CALPHAD combinée aux calculs de premiers principes. / The sigma phase can serve as a prototype of topologically close-packed (TCP) phases, as the sigma phase bears a broad homogeneity range and there are numerous experimental data available for the sigma phase. In the present work, physical properties, including atomic order, molar volume, enthalpy of formation and bulk modulus, of the binary sigma phase were investigated by using first principles calculations and CALPHAD method combining with the experimental data from the literature. Firstly, we found that the atomic order (i.e. atomic constituent distribution or site occupancy preference on nonequivalent sites of a crystal structure) of the sigma phase is affected by the size factor and electron configuration of the constituent elements. Furthermore, we have dissociated the effect of the individual influencing factor on atomic order. Secondly, the atomic order is found affecting physical properties, such as enthalpy of formation, bulk modulus and molar volume. When in the ordered state at 0K, the sigma phase shows a low enthalpy of formation and a large bulk modulus. The influence of atomic order on the molar volume of the sigma phase depends on the electron configuration of the two constituent elements. Thirdly, the molar volume database of the binary sigma phase has been built up within the CALPHAD framework, which can greatly facilitate material design. Finally, we tentatively discussed the site occupancy prediction of the sigma phase by using the CALPHAD method combined with first-principles calculations.