The damage clusters produced by low dose, 80 keV Ni⁺ and W⁺ heavy-ion bombardment of pure nickel; of two nichrome alloys (with 8% and 17%Cr); and of a ternary alloy and 321 stainless steel which have the same base composition (Fe/Ni10%/Cr17%) have been studied by means of transmission electron microscopy. In all cases where the defects could be identified with confidence they were found to be vacancy in nature. Most of the defects were identified as Frank loops, some of which had partially dissociated. The number of loops that were identified as dissociated and the average degree of dissociation were dependent on the stacking fault energy γ, being greater in the low-γ ternary alloy and the stainless steel than in the high-γ nickel and nichrome alloys. In the high-y materials a small proportion (< 5%) of perfect loops was also observed. Defect yield values were between a factor of 2 and 5 higher for W⁺ ion bombardment than for the corresponding Ni⁺ ion irradiations, but the effect on the mean defect size and cascade efficiency was much less pronounced. In the case of the Ni⁺ ion bombardment, the defect yields in the two nichrome alloys were lower than in pure Ni. No such effect was observed for the W⁺ ion irradiations, when defect yield and cascade efficiency values very similar to those of pure nickel were obtained. The defect yield in the W⁺ ion irradiated ternary alloy was considerbly smaller than in the nichrome alloys and there was a further major decrease in the stainless steel. These reductions in defect yields were not accompanied by a change in the mean defect size nor in the distribution of the defect sizes which were very similar in all the materials for irradiation by a given ion species. The defect yield in W⁺ ion irradiated Ni remained constant with increasing irradiation temperature up to ~450°C and then decreased sharply at higher irradiation temperatures. The defect yield in W⁺ ion irradiated Ni/Cr17% remained constant up to at least 500°C. Possible physical explanations for these results are discussed.

Experiments are described in which the momentum flux of gas atoms, remitted normal to the surface of a hot clean tungsten ribbon immersed in a low pressure of helium or argon, is measured with a torsion balance and the thermal accommodation coefficient deduced. Data are presented in which the tungsten temperature range was 700 to 1900 K for helium and 1100 to 1700 K for argon. If it is assumed that the normal remitted momentum flux is that expected on assumption of the cosine emission relation, accommodation coefficients much larger (and for argon physically impossible) than those found previously by other workers are implied. A model is proposed which assumes that atoms impinging on and remitted from the hot tungsten ribbon conserve momentum in directions parallel to the surface. This results in a remitted flux, in the direction of the normal, greater than the cosine relation would predict. The resulting accommodation coefficients are then of the same order as those found using the total heat loss method. The method here reported is believed to be novel. Its accuracy increases with the temperature of the hot solid. It permits the measurement of translational thermal accommodation without relying on the temperature coefficient of resistance of the solid and hence is applicable to alloys and to non-metals. For metals., which have a normal temperature coefficient of resistance, the method allows translational accommodation to be measured and internal energy accommodation to be deduced.

Les alliages Ti-Al sont depuis peu utilisés industriellement dans le domaine aéronautique. Il est nécessaire d’affiner les grains dans ces alliages en évitant la formation des précipités. Une nouvelle méthode d’inoculation appelée inoculation isomorphe a été développée où les particules agissent comme des sites de croissance plutôt que comme des sites de germination, évitant ainsi la barrière d’énergie pour la germination. Trois alliages inoculants ont été développés, les deux premiers, Ti-10Al-25Nb et Ti-25Al-10Ta, allient une bonne cohérence du paramètre de maille avec l’alliage de base et une bonne stabilité dans le liquide. Le troisième, Ti-47Ta, met en avant l’aspect stabilité. Les coulées ont montré que les premiers deux alliages ont affiné les grains sans laisser de particules hétérogènes. L’alliage binaire Ti-Ta a une densité trop importante et les particules ont sédimentées dans le lingot où elles n’ont pas pu jouer leur rôle. L’efficacité des inoculants est supérieure à l’unité, chaque particule étant responsable de la formation de plus d’un nouveau grain. Ce dernier effet est attribué à la polycristallinité des inoculants qui peuvent se fragmenter par dissolution préférentielle aux joints de grains. Les calculs prenant en compte la fragmentation et la dissolution indiquent des efficacités proches de l’unité, ce qui confirme les valeurs expérimentales d’efficacité anormalement élevées / Ti-Al alloys are an important material for aerospace applications. In order to implement them in more applications it is important to develop a method of grain refinement which can avoid precipitates. A new method of inoculation called isomorphic inoculation was developed where inoculant particles act as direct centers of growth rather than nucleation sites, avoiding the energy barrier required for nucleation. Three inoculant alloys were tested, two which balanced lattice matching between the inoculant and bulk alloy and the inoculant stability in the liquid melt, Ti-10Al-25Nb and Ti-25Al-10Ta, and one which prioritized stability, Ti-47Ta. Casting trials were carried out which showed the balanced alloys sucessfully grain refined the as-cast structure without leaving any heterogeneous particles in the structure. The binary Ti-Ta alloy was not successful due to its high density which caused the particles to settle to the bottom of the ingots where they could not participate in solidification. The inoculants were found to have an efficiency greater than one, meaning each particle was responsible for more than one new grain forming in the cast structure. This was attributed to the polycrystalline nature of the partciles which may break up into multiple particles by preferential dissolution or wetting of the grain boundaries during interaction with the melt. Calculations showed that taking into account particle break up and dissolution the efficiencies approached one, indicating this mechanism is responsible for the anomalously high efficiencies observed

Les alliages d’aluminium, présentant un rapport résistance-poids élevé, sont capables de répondre aux exigences de réduction de masse et d’augmentation de sécurité dans la construction de nouveaux véhicules. Cependant, lors des opérations d’emboutissage, ces alliages présentent une plus faible formabilité et un retour élastique plus élevé que les aciers traditionnellement utilisés. L’emboutissage à température moyenne (qualifiée de tiède) apparaît comme une solution très intéressante pour résoudre ces problèmes. Néanmoins, l’emboutissage pour les alliages d'aluminium de la série 6000, reste toujours un défi car la gamme de température utilisée est proche de celle utilisée lors des traitements thermiques de ces alliages. Ainsi l’augmentation de la température peut entraîner un durcissement par précipitation. En outre, ces alliages sont susceptibles de vieillir naturellement. Tous ces changements doivent être prédits pour éviter des variations dans le process de production. Dans ce contexte, l'objectif principal de ce travail a été d'analyser les conditions d’emboutissage à tiède de deux alliages d’Al-Mg-Si (l'EN AW 6016-T4 et l'EN AW 6061-T6), afin de d’améliorer la robustesse des opérations d’emboutissage. Des essais de traction et des essais d’emboutissage de godets cylindriques en température ainsi que des mesures de retour élastique (essai dit de Demeri) ont été effectués. Plusieurs paramètres comme le vieillissement naturel, la durée de chauffe et la vitesse d’emboutissage ont été étudiés afin de proposer des solutions permettant d’améliorer la robustesse des opérations d’emboutissage. L’emboutissage à tiède se révèle être une solution efficace pour améliorer la formabilité, réduire le retour élastique et la variabilité causée par le vieillissement naturel. Cependant, utiliser des vitesses d’emboutissage élevées et une chauffe rapide sont nécessaire pour éviter le durcissement par précipitation pendant l’emboutissage. / Heat treatable aluminum alloys present a high strength-to-weight ratio, which replies to the requirements of mass reduction and safety increase in the construction of new vehicles. However, in sheet metal forming operations, these alloys have lower formability and higher springback than traditionally mild steels used. In this context, forming in warm temperature appears as an attractive solution to solve these problems. Nevertheless, there is still a challenge since the temperature range used in warm forming is similar to one used in the heat treatment of these alloys. Thus increasing the temperature can lead to precipitation hardening, which modifies the thermo- mechanical behavior of the material. In addition, these alloys are prone to natural aging that causes variability in forming operations and increases the amount of scrap. The present study addresses the warm forming of two heat-treated Al-Mg-Si alloys (EN AW 6016-T4 and EN AW 6061-T6), in order to propose solutions that can contribute to the increase of robustness of sheet metal forming operations. The influence of natural aging, temperature and exposure time has been studied by using uniaxial tensile tests, cylindrical cup tests and the split ring tests. The main goal is to propose solutions to improve the robustness of the sheet metal forming process. Warm forming proves to be an effective solution for improving formability, reducing the springback and variability caused by natural aging. However, high forming speeds and fast heating are necessary to prevent precipitation hardening during forming operations.

The challenges in the deposition of dissimilar materials are mainly related to the large differences in the physical and chemical properties of the deposited and substrate materials. These differences readily cause residual stresses and intermetallic phases. This has led to the development of functionally graded materials which exhibit spatial variation in composition. Laser direct metal deposition due to its flexibility, it offers wide variety of dissimilar and functionally graded materials deposition. Despite considerable advances in process optimization, there is a rather limited understanding of the role of metallurgical factors in the laser deposition of dissimilar and functionally graded alloys. The aim of this work is to understand and explain mechanisms occurring in diode laser deposition of dissimilar materials and functionally graded materials. The first part of this work addressed diode laser deposition of Inconel 718 nickel alloy to Ti-6Al-4V titanium alloy. Here, the effect of laser pulse parameters and powder mass flow rates on the stress formation and cracking has evaluated by experiment and numerical techniques. Results showed that the clad thickness was an important factor affecting the cracking behaviour. In the second part of this study, an image analysis technique has been developed to measure the surface disturbance and the melt pool cross section size during laser direct metal deposition of Inconel 718 on a Ti-6Al-4V thin wall. It was noted that under tested conditions the overall melt pool area increased with the increase in powder flow rate; the powder carrier gas flow rates also seemed to play important roles in determining the melt pool size. In the third part of this study, a parametric study on the development of Inconel 718 and Stainless steel 316L continuously graded structure has been carried out. Results suggested that microstructure and other mechanical properties can be selectively controlled across the deposited wall. The results presented in this dissertation can be used as a metallurgical basis for further development of dissimilar and functionally graded manufacturing using LDMD technique, guiding future manufacturing engineers to produce structurally sound and microstructurally desirable laser deposited samples.

La présence d'inclusions d'oxyde au sein d'aubes de turbine haute pression monocristallines en alliage AM1 est suspectée d'être à l'origine de la germination de grains parasites responsables d'une diminution critique des performances mécaniques des aubes. Afin de caractériser l'évolution de la propreté inclusionnaire de l'alliage AM1 au cours des différentes étapes du procédé fonderie par induction sous vide, une étude expérimentale et numérique a été réalisée. La partie expérimentale combine d'une part des visualisations in situ du radeau inclusionnaire à la surface du bain de métal en cours de fusion et d'autre part la réalisation du test du bouton sur un ensemble d'échantillons de matière prélevés aux différentes étapes du procédé de fonderie, dans le but de caractériser la population d'inclusions (nature chimique, distribution de taille, fraction volumique). Les résultats mettent en évidence une modification de la population inclusionnaire majoritaire au cours du procédé en raison d'une alimentation régulière du bain de métal en particules d'oxyde issues du creuset de fusion. La partie numérique s'appuie sur un ensemble de trois modèles permettant la modélisation successive des forces de brassage électromagnétiques, de l'écoulement turbulent du métal liquide et de la trajectographie des particules d'oxydes au sein du bain métallique. La surface du bain de métal est considérée déformée et non évolutive au cours du temps. Le modèle de trajectographie tient compte de la turbulence de l'écoulement et de différentes formes de particules. Les résultats numériques montrent une bonne concordance avec les tendances dégagées expérimentalement / The presence of oxide inclusions within single-crystal turbine blade high pressure in AM1 involves the germination of parasite grains succeeding the critical reduction of their mechanical performances.In order to evaluate the cleanliness of material AM1 and to follow its evolution during various stages of the process foundry (VIM), an experimental and a numerical study were carried out. The experimental part consists in following the evolution of the inclusion population of the raw material until the liquid bath by combining visualizations of the surface of the liquid bath and the application of the electron beam button melting test on a set of material extracted during the process of foundry. The results highlight a modification of the major inclusion population during the process and a regular supply of particles within the liquid bath which come from the crucible. The digital part is based on a set of three models allowing the modeling of the electromagnetic, hydrodynamic phenomena and the trajectory calculation of the particles within the liquid bath. The value of the intensity of the electric current was given from a calibration of the electromagnetic model based to experimental measures of the axial magnetic induction within the industrial furnace. For the whole of the mathematical models, the surface of the liquid bath selected is deformed and non-evolutive. The model of trajectory calculation is based on a Lagrangian approach by taking account of the turbulence of the flow. The digital results show a good agreement with in experiments released tendencies

Hardness measurements and Three-Dimensional Atom Probe (3DAP) were used to characterize the early stages of precipitation in three different Al-Mg-Si alloys (Al-0.50 wt%Mg-1.00 wt%Si) with different Cu contents (0.03 wt%, 0.15 wt%, or 0.80 wt% Cu). Heat treatments were chosen to simulate an industrial production line for car body-sheet material and included natural ageing (NA), pre-ageing at 80 &deg;C (PA), paint-bake ageing at 180 &deg;C (PB) and 10 second ageing at 180 &deg;C (spike). The Cu content and the chosen heat treatments were found to influence the microstructural evolution of the alloy considerably. Based on the determined microstructures and matrix solute concentrations, mechanisms for the effect of NA, PA and Cu additions were proposed. NA had a deleterious effect on the PB hardening response, which was delayed dramatically after 20 minutes NA or longer. When the NA time was 1 minute, &beta;" precipitates were formed within 30 minutes PB resulting in high hardness of the alloy. The delay with NA time was caused by a decrease in the nucleation rate of elongated precipitates during the subsequent PB. This decrease was thought to be due to a combination of a decrease in the matrix solute concentrations and clusters acting as vacancy sinks. PA before NA improved the PB response due to the formation of a high density of short elongated precipitates. Small Mg-Si clusters were detected after both NA and PA. Clusters formed during PA were found to be, on average, Mg-richer and larger than those formed during NA. Larger clusters were found to be more stable during PB and, upon PB, to grow into nucleation sites for elongated precipitates. Application of a spike before PA resulted in faster growth of clusters during PA. Growth of clusters and nucleation of short elongated precipitates during PB was found to be enhanced with increasing Cu content when no PA was given. Cu was found to be present in all precipitates and clusters in the alloy with the highest Cu content. These precipitates were thought to be precursors to the Q' phase.

Les alliages intermétalliques riches en fer du système fer-aluminium, Fe3Al, ont des caractéristiques très intéressantes pour des applications mécaniques à haute température. Ils possèdent, comme la plupart des composés intermétalliques, une résistance mécanique élevée, une bonne résistance à l'oxydation ainsi qu'une faible densité. Cependant, les principales raisons qui limitent leurs applications sont leur fragilité à température ambiante et une forte diminution de leur résistance pour des températures supérieures à 550° C. Un aspect intéressant de ces alliages est leur comportement envers les métaux de transition. Certains éléments, comme TI, peuvent augmenter la stabilité de la phase D03, en augmentant la transition D03/B2 vers des températures plus élevées. La situation est moins claire dans le cas du Zr. En effet, malgré l'effet bénéfique du dopage en Zr sur la cohésion des joints de grains et la ductilité, il n'existe pas de données expérimentales concernant son effet sur la stabilité de la structure D03 du composé Fe3Al. Ce travail de thèse vise à étudier l'effet de ces deux métaux de transitions Ti et Zr sur les propriétés du composé intermétallique D03-Fe3Al en utilisant des calculs pseudopotentiels ab initio basés sur la théorie de la fonctionnelle de la densité (DFT). Deux principaux thèmes ont été abordés : (i) la compréhension du rôle de ces deux métaux de transition en termes de stabilité de la phase D03 à la lumière de leur site préférentiel dans la structure D03-Fe3Al ; (ii) le comportement du Ti et Zr dans le joint de grains [sigma]5 (310)[001] ainsi que leur effet sur la stabilité structurale de cette interface. Un élément important pour étudier ces aspects est de prendre en compte l'effet de la température. Cela nécessite un traitement de type dynamique moléculaire des atomes dans la supercellule. La technique dynamique moléculaire ab initio (AIMD) résout ces problèmes en combinant des calculs de structure électronique avec la dynamique à une température finie. Ainsi, notre étude a été menée à la fois en utilisant des calculs ab initio statiques à 0K ainsi que la prise en compte de l'effet de la température jusqu'à 1100K (Dynamique Moléculaire Ab Initio) / Fe3Al-based intermetallic compounds are promising materials for structural applications at high temperature. Their advantageous properties originate from their low density and their high corrosion resistance in oxidizing and sulfidizing environments. However, because of their limited room temperature ductility and their low strength and creep resistance at higher temperatures (~ 550 °C), it is necessary to improve their properties to adapt them for structural applications. An interesting aspect of these alloys is their behaviour towards transition metal impurities. Some elements like Ti increase the stability of the D03 by increasing the D03/B2 transition towards higher temperature. The situation is less clear for Zr addition, indeed, despite the beneficial effect of small Zr addition on the grain boundary cohesion and ductility ; there is no experimental data available concerning its effects on the stability of the D03-Fe3Al compounds. In this thesis the effect of Ti and Zr transition metals on the D03-Fe3Al intermetallic compounds has been investigated by means of ab initio Pseudopotentials numerical simulations based on Density Functional Theory. Two main issues will be addressed : (i) the understanding of the rôle of these two transition metals in terms of stability of the bulk at the light of their site preference in the D03-Fe3Al structure ; (ii)the behaviour of Ti and Zr transition metals in the [sigma]5 (310) [001] grain boundary and their effect on the structural stability of this interface. An important issue when studying these aspects is to take into accounts the effect of temperature. This requires a molecular dynamics treatment of the atoms in the supercell. The technique known as ab initio molecular dynamics (AIMD) solves these problems by combining on the fly electronic structure calculations with finite temperature dynamics. Thus, our study was conducted both using the conventional static ab initio calculations (0K) as well as by taking into account the effect of temperature (ab initio molecular dynamics)

Le traitement thermochimique de carbonitruration suivi d’une trempe est couramment utilisé pour améliorer la résistance à l’usure et à la fatigue de pièces mécaniques. Mais les origines de ce gain de propriétés mécaniques ne sont pas bien connues. La thèse a pour objectif de caractériser et modéliser, pour un acier faiblement allié 23MnCrMo5, l’influence de la concentration en carbone et en azote de l’austénite sur les cinétiques de transformations de phases au refroidissement, les microstructures résultantes et les duretés. Dans un premier temps, la démarche expérimentale repose sur l’élaboration d’éprouvettes enrichies de manière homogène par voie thermochimique en carbone, azote et carbone+azote, grâce à un nouveau procédé. Ensuite, les cinétiques de transformation et les évolutions microstructurales sont étudiées par dilatométrie, par diffraction des rayons-X haute énergie in situ (rayonnement synchrotron) et par MET. L’introduction d’azote induit une forte accélération des cinétiques de transformation et des microstructures plus fines notamment dans le domaine haute température (500_C - 700_C), que nous attribuons à la germination de la ferrite sur des nitrures CrN qui précipitent dans l’austénite pendant l’enrichissement. Les duretés sont par ailleurs beaucoup plus élevées que dans des échantillons enrichis en carbone. La DRX in situ a aussi permis d’identifier l’évolution des différentes phases (austénite, ferrite, cémentite, CrN) et leur chronologie pendant la transformation bainitique. Enfin, un modèle de prédiction des cinétiques de transformations de phases est construit pour simuler les profils de microstructures et de duretés dans des couches enrichies en carbone et/ou azote, conduisant à un relativement bon accord entre simulation et expérience / Carbonitriding thermochemical treatments followed by quench are commonly employed to improve wear and fatigue resistance of mechanical parts. However, the origin of this gain of mechanical properties is not well known. The objective of this PhD thesis is to characterize and to model, for a low-alloyed 23MnCrMo5 steel, the influence of austenite carbon and nitrogen concentrations on phase transformations kinetics during cooling. As a first step, the experimental procedure is based on the elaboration of specimens homogeneously enriched in carbon, nitrogen or carbon+nitrogen, thanks to a specifically designed process. Then, phase transformation kinetics and microstructural evolutions are studied by dilatometry, by high-energy synchrotron X-ray diffraction and by TEM. The introduction of nitrogen induces a strong acceleration of the phase transformation kinetics and much finer microstructures, in particular in high temperature range (500_C - 700_C). We attribute these effects to the nucleation of ferrite on CrN nitrides, which precipitated in austenite during the enrichment. In addition, the hardnesses are much higher than in specimens enriched in carbon. In situ XRD also allowed identifying the evolutions of the different phases (austenite, ferrite, cementite, CrN) and their chronology during the bainitic transformation. Finally, a model to predict the phase transformation kinetics is developed inorder to simulate the microstructure and hardness profiles inside layers enriched in carbon and/or nitrogen, leading to satisfactory agreement between simulation and experiments

Les diagrammes d’équilibre sont le point de départ et la ligne directrice qui permet de prévoir et contrôler les phases pouvant se former au cours de différents processus industriels. Bien que l’étude expérimentale soit nécessaire pour les systèmes binaires et ternaires, elle est difficilement envisageable pour déterminer les diagrammes de phases des systèmes d’ordre supérieur sur de larges gammes de composition et de température. Afin de contourner ce problème, la méthode dite CALPHAD (CALculation of PHAse Diagram) a été développée. Son principe consiste à optimiser les paramètres des modèles thermodynamiques utilisés pour décrire l´énergie libre de Gibbs de chaque phase à partir d’informations expérimentales ou estimées (ab-initio). Le modèle appelé « Compound Energy Formalism » (CEF) est largement utilisé pour décrire les phases qui présentent plusieurs sous-réseaux. Ce modèle et ceux qui en dérivent permettent la modélisation d'une grande variété de composés. Les activités menées au cours de ce travail ont permis de développer une nouvelle approche du CEF (NACEF) basée sur une étude mathématique de ses paramètres thermodynamiques. Elle a conduit à une nouvelle formulation de la fonction d'énergie libre de Gibbs faisant intervenir de nouveaux paramètres indépendants. Cette nouvelle approche a été utilisée dans le cadre de ce travail afin de modéliser les phases intermétalliques binaires constituée de deux sous-réseaux présentant des défauts uniquement de type anti-sites (A,B)a(A,B)b. Le système Al-Fe-Nb sur lequel porte notre étude a été choisi en raison de son importance dans la fabrication de nombreuses familles d'alliages tels que les aciers, les alliages légers et plus récemment dans le développement de nouveaux matériaux réfractaires à base Nb pour des applications à hautes températures. Dans ce travail, de nouvelles modélisations des bordures binaires Al-Nb et Fe-Nb et pour la première fois du ternaire Al-Fe-Nb sont proposées en utilisant la NACEF et en s’appuyant sur les informations issues de la littérature ou obtenues dans cette étude. / The equilibrium diagrams are the starting point and the guideline to predict and control the microstructure that will form during processing materials. Despite experiments being necessary in binaries and ternaries systems, it is difficult to experimentally determine phase diagrams of higher orders systems over wide ranges of compositions and temperature. The CALPHAD (CALculation of PHAse Diagrams) method was developed in order to solve this problem. The essence is to optimize the parameters of thermodynamic models that describe the Gibbs free energies of each phase aiming to reproduce the experimental and estimated (ab-initio) data. The compound energy formalism (CEF) is widely used in order to describe phases which present several sublattices. It allows the modeling of a large variety of phases and numerous methods have been developed to treat different situations. The activities in this work developed a new approach of the CEF (NACEF) based on a mathematic analysis of the parameters which leads to a new formulation of the Gibbs free energy function evolving new independent parameters in which new independent parameters are obtained to express the Gibbs free energy. This approach was used in this work to describe the intermetallic phases with two-sublattice in which the only defect type is anti-sites (A,B)a(A,B)b. The Al-Fe-Nb system was chosen due to its importance for the manufacturing process of several families of alloys currently used, e.g. steels, light alloys, and also for the development of new materials for high temperatures application. The binaries Al-Nb and Fe-Nb were reassessed and the Al-Fe-Nb system was assessed for the first time using literature information and new experimental data. / Os diagramas de equilíbrio são o ponto de partida e a diretriz para prever e controlar a microestrutura ao final do processamento de um material. Apesar de experimentos serem necessários em sistemas binários e ternários, é muito difícil determinar experimentalmente diagramas de fase de sistemas de ordens superiores numa vasta amplitude de composições e temperatura. A fim de solucionar este problema, o método CALPHAD (CALculation of PHAse Diagrams) foi desenvolvido. A essência consiste em aperfeiçoar os parâmetros de modelos termodinâmicos que descrevem as energias livres de Gibbs de cada fase de modo a reproduzir as informações experimentais ou estimadas (ab-initio). O compound energy formalism (CEF) é amplamente utilizado para descrever fases que apresentam várias sub-redes. Ele permite a modelagem de uma grande variedade de fases e vários métodos têm sido desenvolvidos para o tratamento de diferentes situações. As atividades deste trabalho ajudaram a desenvolver uma nova abordagem para o CEF (NACEF) com base em um estudo matemático dos seus parâmetros termodinâmicos que levou a uma nova formulação para função da energia livre de Gibbs envolvendo novos parâmetros independentes. Esta nova abordagem tem sido utilizado como parte do presente trabalho para modelar fases intermetálicas binárias constituídas de sub-redes cujo único defeito é do tipo anti-sítio (A,B)a(A,B)b. O sistema Al-Fe-Nb foi escolhido devido a sua importância para o processo de fabricação de diversas famílias de ligas usadas atualmente, e.g. aços, ligas leves e, além disto, é um sistema importante para o desenvolvimento de materiais para aplicações em altas temperaturas. Neste trabalho os binários Al-Nb e Fe-Nb foram reavaliados e o sistema Al-Fe-Nb foi modelado pela primeira vez utilizando as informações da literatura e novos dados experimentais.