Metal additive manufacturing is an important tool for the creation of cost effective and environmentally friendly components for the future of the aerospace industry. Newly developed methods such as Direct Energy Deposition, Laser Beam Wire (DEDLB/w) have the potential to quickly and effciently manufacture aircraft engine components of high quality when utilising the correct set of process parameters. Establishing these parameters is a challenging task as product defects can be diffcult to detect and localise during the DEDLB/w process. This thesis explores the possibility of detecting crack type defects during the additive manufacturing of Nickel-Based Superalloy components using in process acoustic emission inspection and hierarchical clustering to evaluate DEDLB/w process parameter sets. After observing numerous material depositions made using DEDLB/w, crack-like signals were observed and clustered using features derived from Acoustic Emission (AE) data. The results were then evaluated and validated using X-Ray and X-Ray Computed Tomography (µCT) inspection. Crack-like acoustic emissions were recorded from depositions in which cracks were later found using X-rayand µCT inspection, and these emissions were successfully clustered over multiple depositions using statistical analysis and agglomerative clustering.

Superalloys offer high temperature strength, excellent creep, corrosion and oxidation resistances, microstructural stability and good fatigue life at elevated temperatures. The composition of the superalloys has been modified continuously to improve the properties. The addition of Pt improves oxidation resistance without compromising the mechanical properties of the superalloys. To further enhance the performance of the superalloy components, various coatings are applied on them. The-(NiPt)Al intermetallic compound bond coats, which are presently utilized, have certain drawbacks. Diffusion of Al from the bond coat to superalloy during service leads to accumulation of stress near the bond coat. The refractory elements present in superalloy precipitate as topological close packed (TCP) phases in the interdiffusion zone. Consequently, a Pt enriched γ(Ni) + γ’(Ni3Al) phase mixture has been proposed as a possible alternative since TCP phases do not form in the interdiffusion zone. In this thesis, diffusion studies are performed on several binary and ternary systems with the primary purpose of understanding the effect of Pt in Ni based superalloys and also in γ + γ’ phase mixture bond coats. Further, a detailed interdiffusion study is conducted in Mo- and W- based binary and ternary systems to understand the growth of the TCP phases. By performing bulk and multifoil diffusion couple experiments, different diffusion parameters like, inter, intrinsic, tracer, impurity diffusion coefficients and activation energy that are necessary to understand the diffusion mechanism are determined. Additionally using the nanoindentation technique on diffusion couples, variation of mechanical properties such as, hardness and modulus with composition is studied. First, interdiffusion in Ni-Pt, Co-Pt, Co-Ni, Ni-Fe and Co-Fe binary systems is examined. In Ni-Pt and Co-Pt, experimental results show that Pt is the slower diffusing species at all compositions. In both the systems, driving force is found to be the reason for higher values of intrinsic diffusion coefficients observed in the range of 40-60 at. % Pt. Contribution of vacancy wind effect on diffusion parameters is found to be negligible. It is found from the multifoil diffusion couple experiments that Ni is the faster diffusing species in the Co-Ni system. Bulk diffusion couple experiments are conducted in the Co-Ni-Pt and Co-Ni-Fe systems, by coupling binary alloys with the third element. Uphill diffusion is observed for Co and Ni in Pt rich corner of the Co-Ni-Pt system. Main and cross interdiffusion coefficients are calculated at the compositions where two diffusion profiles intersect. In both the systems, the main interdiffusion coefficients are positive over the whole composition range and the cross diffusion coefficients show both positive and negative values at different regions. Hardness measured by performing the nanoindentations on diffusion couples of both the systems, shows the higher values at intermediate compositions. The effect of Pt in and’ phases of Ni-Al system are examined by conducting interdiffusion experiments between Ni(xPt) alloys and (NixPt)40Al alloy of β phase, so that both and’ phases grow in the interdiffusion zone. The interdiffusion coefficients in Ni-Al binary system increases with the Al content in the -phase, and they do not vary significantly with composition in the ’ phase. The average effective interdiffusion coefficients of Ni and Al in the and ’ phases increase with the addition of Pt. Nanoindentation studies on diffusion couples show that the hardness of both and ’ phase increases with the addition of Pt. In the +’ phase mixture bond coats, effect of Pt on interdiffusion of major alloying elements of CMSX4 superalloys are discussed. A phase mixture of and ’ with increasing Pt content is coupled with CMSX4 superalloy. The addition of Pt to the +’ phase mixture increases the diffusion rate of Ni, while the diffusion rate of Al, decreases with the addition of 5% Pt, and increases with further addition of Pt. No significant change in the diffusion rates of Co or Cr is observed. The growth kinetics and diffusion in systems (both binary and ternary) with TCP phases are examined. Interdiffusion studies performed in Co-Mo system show significant volume change because of the growth of the phase. Intrinsic diffusion coefficient of Mo is found to be higher than that of Co. Diffusion studies conducted in Ni-Mo system show reasonably low activation energy in the phase, indicating the grain boundary controlled diffusion process. The Co-Ni-Mo and Co-Ni-W ternary phase diagrams are revisited and the phase boundary composition of the TCP phases are found to be different from those reported earlier. Following, the average effective interdiffusion coefficients are calculated and compared with the data calculated in the binary systems to examine the role of the third element. It is noticed that the average effective interdiffusion coefficients in the Co(Ni,Mo) and Co(Ni,W) solid solution increases with the addition of Ni. On the other hand, these diffusion coefficients decrease with the addition of Ni in thephase in both the systems. The role of the driving force for diffusion and possible change in defect concentrations on different sublattices are discussed.

Hot sections of gas engine turbines require specialized materials to withstand extreme conditions present during engine operation. Nickel-base superalloys are typically used as blades and disks in the high pressure turbine section because they possess excellent fatigue strength, creep strength and corrosion resistance at elevated temperatures. Components undergo thermomechanical fatigue conditions as a result of transient engine operation. Sharp geometric features, such as cooling holes in blades or fir-tree connections in disks, act as local stress raisers. The material surrounding these features are potential sites of localized inelastic deformation and crack formation. To reduce customer costs associated with unnecessary overhauls or engine down-time, gas turbine manufacturers require accurate prediction methods to determine component endurances. The influence of stress concentration severity on thermomechanical fatigue crack formation is of particular importance as cracks often initiate in these hot spots. Circumferentially notched specimens were utilized to perform thermomechanical fatigue experiments on blade material CM247LC DS and disk material PM IN100. A parametric study on CM247LC DS was performed utilizing four notched specimens. Experimental results were coupled with finite element simulations utilizing continuum based constitutive models. The effects of applied boundary conditions on crack initiation life was studied in both alloys by performing experiments under remotely applied force and displacement boundary conditions. Finite element results were utilized to develop a life prediction method for notched components under thermomechanical fatigue conditions.

Scanning Laser Epitaxy (SLE) is a new layer-by-layer additive manufacturing process being developed in the Direct Digital Manufacturing Laboratory at Georgia Tech. SLE allows for the fabrication of three-dimensional objects with specified microstructure through the controlled melting and re-solidification of a metal powder placed atop a base substrate. This dissertation discusses the work done to date on assessing the feasibility of using SLE to both repair single crystal (SX) turbine airfoils and manufacture functionally graded turbine components. Current processes such as selective laser melting (SLM) are not able to create structures with defined microstructure and often have issues with warping of underlying layers due to the high temperature gradients present when scanning a high power laser beam. Additionally, other methods of repair and buildup have typically been plagued by crack formation, equiaxed grains, stray grains, and grain multiplication that can occur when dendrite arms are separated from their main dendrites due to remelting. In this work, it is shown that the SLE process is capable of creating fully dense, crack-free equiaxed, directionally-solidified, and SX structures. The SLE process, though, is found to be currently constrained by the cumbersome method of choosing proper parameters and a relative lack of repeatability. Therefore, it is hypothesized that a real-time feedback control scheme based upon a robust offline model will be necessary both to create specified defect-free microstructures and to improve the repeatability of the process enough to allow for multi-layer growth. The proposed control schemes are based upon temperature data feedback provided at high frame rate by a thermal imaging camera. This data is used in both PID and model reference adaptive control (MRAC) schemes and drives the melt pool temperature during processing towards a reference melt pool temperature that has been found to give a desired microstructure in the robust offline model of the process. The real-time control schemes will enable the ground breaking capabilities of the SLE process to create engine-ready net shape turbine components from raw powder material.

Les systèmes de maintien situés sur les structures assemblages-combustibles des réacteurs nucléaires à eau sous pression (REP) sont constitués d'un empilement de lames qui agissent à la fois, comme élément accommodant les incompatibilités thermiques résultant des différences de coefficients de dilatation Acier, alliages de zirconium et principalement, comme système permettant de limiter les effets hydrodynamiques induits par le passage du fluide caloporteur à travers les assemblages. Actuellement, l'alliage 718 est le matériau constitutif de ces ressorts à lames. Il présente les performances en service nécessaires et suffisantes pour répondre aux sollicitations de ces systèmes ainsi qu'aux exigences des autorités de sûreté (dans les conditions actuelles de fonctionnement des REP). Or, dans le cadre de l'augmentation des performances générales des assemblages combustibles, l'emploi d'autres matériaux, dont les propriétés de relaxation sous flux neutronique sont supérieures à celles du 718, est envisagé par AREVA. Les matériaux étudiés sont principalement des superalliages base Ni, tels que les nuances 625+ et 725 qui à l'instar de l'alliage 718 durcissent par précipitation de phases secondaires, ainsi que des nuances d'alliage 718 riche en Molybdène. Cependant, bien que ces nouveaux matériaux présentent une relaxation sous flux neutronique améliorée, ils doivent répondre également à un cahier des charges strict, propre à leur utilisation en centrale : des propriétés mécaniques équivalentes, une bonne résistance à la corrosion sous contrainte (CSC) et une bonne résistance à la fragilisation par l'hydrogène (FPH) en milieu primaire de REP. Chacune de ces propriétés a été étudiée avec attention dans le double but de comparer ces matériaux entre eux et afin de cerner les paramètres clés contrôlant leur différence de comportement aussi bien en CSC qu'en FPH / Hold-down systems used in the fuel assembly of Nuclear Pressurized Water Reactor (PWR) are constituted by stiff springs. The role of the hold-down springs is to ensure the bond between the fuel assembly and the lower plate of the intern structure of the core, thus holding down the assembly on the bottom plate of the reactor, during all the exploitation and maintenance periods. Nowadays, alloy 718 is the constitutive material of these hold-down springs. Its properties in terms of mechanical behaviour, corrosion resistance… fill in the specifications required for such application in the present service conditions. However, in order to improve the common efficiency of fuel assemblies, the upgrading of their design as well as the use of new materials are advocated by the nuclear power plant company, AREVA. Though other Ni-base superalloys known for their good behaviour under neutronic radiation can be proposed as new materials, those superalloys must fill in all the application specifications in order to substitute alloy 718. So, sufficient mechanical properties, good resistance to Stress Corrosion Cracking (SCC) and good resistance to Hydrogen Embrittlement (HE) are also required to allow the replacement. All of these properties are carefully studied with the double aim to characterize and compare different superalloys, and to determine key parameters governing the SCC and HE behaviours of such alloys in primary water of PWR

Superligas são materiais utilizados nas indústrias aeronáuticas, nucleares, metal-mecânicas, petroquímicas, automotivas e biomédicas, sendo considerados de difícil retificação (Difficult To Grind - DTG), devido às suas características peculiares. Para a retificação eficiente destes materiais, frequentemente utiliza-se rebolos superabrasivos com grãos de cBN (cubic boron nitride) e ligante vitrificado, devido a seu desempenho superior, quando comparado aos rebolos convencionais. Entretanto, é necessária a utilização de periféricos e sistemas auxiliares eficientes, elevando-se, assim, os custos. Visando a redução dos custos operacionais, os rebolos convencionais com grãos cerâmicos e ligantes com alta capacidade de retenção surgem como uma alternativa promissora. Neste cenário de comparação ferramental, torna-se necessário mensurar o desempenho das mesmas, que incluem requisitos técnicos e indicadores de sustentabilidade do processo. Assim, o objetivo desta dissertação é avaliar um rebolo convencional modificado tecnologicamente (grão cerâmico e ligante de alto desempenho), comparando-o com um rebolo de cBN vitrificado, buscando-se mensurar as diferenças de desempenho e critérios de sustentabilidade (econômicos, ambientais e sociais) do processo, quando da retificação de superligas, com diferentes graus de usinabilidade. A metodologia de análise comparativa do desempenho dos rebolos deu-se pela avaliação da influência de parâmetros de entrada (velocidade de corte, material e taxa específica de remoção utilizada) nas variáveis de saída, a serem monitoradas, relativas ao processo (potência; energia específica; desgaste - relação G e força tangencial por grão-; superfície do rebolo; e cavacos), à qualidade final da peça (rugosidade, circularidade e análise superficial - topografia, microestrutura e microdureza) e custos associados ao processo, além dos indicadores de sustentabilidade. Como resultados, em relação ao impacto da velocidade de corte, demonstrou-se que seu aumento é benéfico ao processo, devido à diminuição da espessura de corte e menores forças por grão, acarretando em menores desgastes do rebolo (maior relação G) e melhor qualidade superficial da peça retificada. Tal resultado é inversamente proporcional à taxa de remoção. No tocante aos materiais, comprovou-se que as superligas analisadas possuem diferentes capacidades de retificação, devido às diferentes microestruturas e propriedades químico-mecânicas, que impactam no desempenho da ferramenta abrasiva. O material Inc.751 apresentou a pior capacidade de retificação dentre os materiais analisados, devido, principalmente, à sua matriz austenítica e presença de Alumínio e Titânio na composição química. Pela análise dos cavacos, comprovou-se que os mesmos possuem formatos alongados, típico de materiais dúcteis e ratificou-se a eficiência da refrigeração na região de contato rebolo/peça. Com a curva característica dos rebolos, verificou-se que as ferramentas possuem comportamentos distintos, com superioridade ao rebolo de cBN, devido à maior capacidade de retenção dos grãos pelo ligante. Pela verificação superficial dos rebolos, não se observou empastamento evidente, constatando a eficiência do sistema de limpeza de alta pressão. Pela análise topográfica das peças, verificou-se que a retificação não induziu danos térmicos às mesmas. A avaliação dos indicadores de sustentabilidade proporcionou uma melhor análise da eficiência do processo, facilitando na tomada de decisão quanto ao desempenho do rebolo e/ou condição ideal. Como conclusão, a aplicabilidade do rebolo convencional em substituição ao rebolo de cBN foi confirmada para a retificação das superligas testadas. / Superalloys are materials used in aeronautical, nuclear, metal-mechanical, petrochemical, automotive, and biomedical industries, and they are considered Difficult To Grind (DTG) due to their peculiar characteristics. For efficient grinding of these materials, superabrasive grinding wheels with cBN (cubic boron nitride) grains and vitrified bond are often used because of their superior performance when compared to conventional grinding wheels. However, it is necessary to use efficient peripheral and auxiliary systems, thus raising costs. Aiming to reduce costs, conventional wheels with ceramic grains and binders with high retention capacity appear as a promising alternative. In this tool comparison scenario, it is necessary to measure their performance, which includes technical requirements and process sustainability indicators. Thus, the objective is to evaluate a engineered conventional grinding wheel, comparing it with a vitrified cBN wheel, aiming to measure performance differences and sustainability criteria (economic, environmental, and social) of the process, when grinding superalloys with different degrees of grindability. The methodology of comparative analysis of the performance of the grinding wheels was based on the evaluation of the influence of input parameters (cutting speed, material, and specific removal rate) in the output variables to be monitored related to the process (power, specific energy, roughness - ratio G and tangential force per grain, Ft1g, grinding wheel surface, and chips), to the final quality of the piece (roughness, roundness, and surface analysis - topography, microstructure, and microhardness) and costs, in addition to the sustainability indicators. As results, in relation to the impact of the cutting speed, it was demonstrated that its increase is beneficial to the process, due to the reduction of the cutting thickness and lower Ft1g, causing less wheel wear and better surface quality of the ground piece. This result is inversely proportional to the removal rate. Regarding the materials, it was verified that the analyzed superalloys have different grinding capacities due to the different microstructures and chemical-mechanical properties that impact the performance of the abrasive tool. The material Inc.751 presented the worst grinding capacity among the analyzed materials, mainly due to its austenitic matrix and the presence of Aluminum-Titanium in its composition. By the analysis of the chips, it was verified that they have elongated formats, typical of ductile materials, and it was ratified the efficiency of the cooling system. With the wheel characteristic curves, it was verified that the tools have different behaviors, superior to the cBN wheel, due to the greater capacity of retention of the grains by the binder. Through the investigation of the grinding wheels, no evident wheel loading was observed, noting the efficiency of the high-pressure cleaning system. By the analysis of the pieces, it was verified that the grinding did not induce thermal damages to them. The evaluation of the sustainability indicators provided a better analysis of the efficiency of the process, making easier the decision-making on the performance of the grinding wheel and/or ideal condition. Concluding, the feasibility of the conventional wheel in substitution of the cBN wheel was confirmed for the grinding of the tested superalloys.

Os objetivos deste trabalho foram processar e caracterizar microestrutural e mecanicamente superligas à base de cobalto do sistema Co-Al-W-Ni-Cr-(Nb,Ta)- C-B com microestrutura ?/?\'. Visando possível aplicação em ferramenta para Soldagem por Atrito com Pino Não Consumível (SAPNC), em inglês Friction Stir Welding (FSW) nas composições: (Co-10Al-7,5W-30Ni-10Cr-3,0Nb-0,6C-0,06B %at. ) - 30Ni-3Nb, (Co-10Al-7,5W-40Ni-10Cr-3,0Nb-0,6C-0,06B %at.) - 40Ni-3Nb, (Co-10Al-7,5W-50Ni-10Cr-3,0Nb-0,6C-0,06B %at.) - 50Ni-3Nb além da liga patenteada (Co-10Al-7,5W-40Ni-10Cr-3,0Ta-0,6C-0,06B %at.) - 40Ni-3Ta considerada padrão para este projeto. A caraterização microestrutural foi feita por microscopia eletrônica de varredura (MEV), microscopia eletrônica de varredura por emissão de campo (MEV-FEG), medidas de microanálise semi-quantitativa e mapeamento químico por EDS, caracterização por difração de raios X, além do ensaio mecânico de dureza Vickers em todas as amostras. Os resultados da caracterização microestrutural e mecânica para a liga 40Ni-3Ta mostraram-se semelhantes aos encontrados na literatura enquanto que a composição 40Ni-3Nb foi a que apresentou resultados mais próximos em relação à liga padrão. / The objectives of this study were to process and characterize microstructural and mechanical cobalt-based superalloys from Co-Al-W-Ni-Cr-(Nb,Ta)-C-B system with ?/? \' microstructure. Aiming possible application for Friction Stir Welding (FSW) tool in the compositions: (Co-10Al-7.5W-30Ni-10Cr-3.0Nb-0.6C-0.06B %at.) - 30Ni-3Nb, (Co-10Al-7.5W-40Ni-10Cr-3.0Nb-0.6C-0.06B %at. ) - 40Ni-3Nb, (Co-10Al-7.5W-50Ni-10Cr-3.0Nb-0.6C-0.06B %at.) - 50Ni-3Nb, including the patented alloy (Co-10Al-7.5W -40Ni-10Cr-3.0Ta-0.6C-0.06B %at.) - 40Ni-3Ta considered the standard alloy for this project. The microstructural characterization was made by Scanning Electron Microscopy (SEM), Scanning Electron Microscopy with Field Emission Gun (SEM-FEG), semi-quantitative microanalysis measures and chemical mapping by EDS, characterization by X - ray diffraction and mechanical test of hardness Vickers in all the samples. The results of the microstructural and mechanical characterization for 40Ni-3Ta alloy were similar to those found in the literature. The 40Ni-3Nb alloy showed the closest results, among the other alloys studied in comparison with the standard alloy.

Ce travail porte sur l'étude du comportement sous sollicitation de fretting sirnple à haute température de superalliages monocristallins à base de nickel MC2 et CMSX-4. Il trouve son application dans le domaine aéronautique, plus précisément au niveau de la turbine haute pression des moteurs d'hélicoptère. Celle-ci a pour fonction de convertir l'énergie cinétique des gaz brûlés en un couple qui entraîne en rotation le compresseur. Elle participe ainsi directement à l'entretien du cycle de combustion du moteur ce qui fait d'elle un organe clé. Située directement en aval de la chambre de combustion, la turbine haute pression (HP) est composée d'un disque central polycristallin et d'aubages monocristallins rapportés, liés au disque par une liaison dite pied de sapin. La rotation de la turbine et la température élevée des gaz de combustion va générer sur les aubes, le disque et l'attache qui les relie，des sollicitations thermomécaniques importantes. Du fait de la force centrifuge et du défilement des aubes devant les étages fixes des distributeurs, l'attache pied de sapin est la cible d 'oscillations dynamiques à l'origine de phénomènes d'endommagement par fretting. Ce fretting,, l'interface de contact entre l'aube et le disque fait l'objet d'une attention toute particulière，ce qui a motivé la conduite de ces travaux. Après une première phase et développement et de validation d'un banc d'essai innovant qui a nécessité la mise en place d'un dispositif de chauffage par induction, un soin tout particulier est apporté à la préparation des échantillons. La nature monocristalline du matériau constitutif des aubes nécessite en effet de respecter précisément l'orientation de la microstructure par rapport aux axes de sollicitation et la surface de contact. Pour cela une mesure systématique de la désorientation des axes primaires et secondaires des barreaux bruts est réalisée. La désorientation relevée est ensuite compensée au cas par cas lors du prélèvement par électroérosion des échantillons. Le lot d'échantillons obtenu peut dès lors être considéré comme homogène en terme d'orientation, malgré le fait que les barreaux bruts présentent des désorientations différentes. [...] / The aim of this work is to study the behavior of MC2 and CMSX-4 nickel based superalloys when subjected to fretting load at high temperature. Since it drives the compressor shaft, the high pressure turbine is a key part of the helicopter engine. 1n order to increase the global reliability and efficiency of the engine, single crystal nickel based superalloys are employed for turbine blades while disk parts are made of polycrystalline materials. Each turbine blade is attached to the central disk via a special link called fir tree root. Due to high temperature and dynamic oscillations, the contact zone between blades and disk is subjected to high thermomechanical stresses. 1t causes fretting phenomena that can lead to wear and cracking damage. This work focuses on both the partial slip and gross slip regime in order to study the damage process of single crystal MC2 and CMSX-4 materials. To perform the mechanical tests, an innovative fretting device is designed to fit the specifications. The use of an induction heat system allows an accurate control of high temperatures. To be consistent with the real flying parts,，the specific orientation of the microstructure of the material with respect to the contact loading direction is taken into account. The microstructure misalignement of raw material bars is measured and compensated as the specimens are machined for extraction. Consequently the obtained set of samples is considered to be of homogeneous microstructure orientation even if their source material contains deviations in orientation. Four material states are investigated: precision grinding conventional shot-peening ultrasonic shot-peening and nitriding process. The results show that for the partial slip régime, shot peening processes are very useful for turbine blade applications. As a matter of fact, the risk for crack nucleation and extension are reduced by the introduction of residual stresses beneath the surface in spite of the high temperature. 1nvestigating the gross slip regime results show that wear of material leads to the formation of a third body and then to the formation of a thin layer called "glaze layer)) with low friction coefficient. To describe the formation process of the "glaze layer)) halted trials are performed. The results allow the drafting of a scenario in which wear debris are stuck and sintered beneath the contact.

The presence of the ordered $\gamma^{\prime}$ phase ($\text{Ni}_{3}\text{Al}$) in Ni-base superalloys is fundamental to the performance of engineering components such as turbine disks and blades which operate at high temperatures and loads. Hence for these alloys it is important to optimize their microstructure and phase composition. This is typically done by varying their chemistry and heat treatment to achieve an appropriate balance between $\gamma^{\prime}$ content and other constituents such as carbides, borides, oxides and topologically close packed phases. In this work we have set out to investigate the onset of $\gamma^{\prime}$ ordering in Ni-Al single crystals and in Ni-Al bicrystals containing coincidence site lattice grain boundaries (GBs) and we do this at high temperatures, which are representative of typical heat treatment schedules including quenching and annealing. For this we use the atomistic simulation methods of molecular dynamics (MD) and density functional theory (DFT). In the first part of this work we develop robust Bayesian classifiers to identify the $\gamma^{\prime}$ phase in large scale simulation boxes at high temperatures around 1500 K. We observe significant \gamma^{\prime} ordering in the simulations in the form of clusters of $\gamma^{\prime}$-like ordered atoms embedded in a $\gamma$ host solid solution and this happens within 100 ns. Single crystals are found to exhibit the expected homogeneous ordering with slight indications of chemical composition change and a positive correlation between the Al concentration and the concentration of $\gamma^{\prime}$ phase. In general, the ordering is found to take place faster in systems with GBs and preferentially adjacent to the GBs. The sole exception to this is the $\Sigma3 \left(111\right)$ tilt GB, which is a coherent twin. An analysis of the ensemble and time lag average displacements of the GBs reveals mostly `anomalous diffusion' behaviour. Increasing the Al content from pure Ni to Ni 20 at.% Al was found to either consistently increase or decrease the mobility of the GB as seen from the changing slope of the time lag displacement average. The movement of the GB can then be characterized as either `super' or `sub-diffusive' and is interpreted in terms of diffusion induced grain boundary migration, which is posited as a possible precursor to the appearance of serrated edge grain boundaries. In the second part of this work we develop a method for the training of empirical interatomic potentials to capture more elements in the alloy system. We focus on the embedded atom method (EAM) and use the Ni-Al system as a test case. Recently, empirical potentials have been developed based on results from DFT which utilize energies and forces, but neglect the electron densities, which are also available. Noting the importance of electron densities, we propose a route to include them into the training of EAM-type potentials via Bayesian linear regression. Electron density models obtained for structures with a range of bonding types are shown to accurately reproduce the electron densities from DFT. Also, the resulting empirical potentials accurately reproduce DFT energies and forces of all the phases considered within the Ni-Al system. Properties not included in the training process, such as stacking fault energies, are sometimes not reproduced with the desired accuracy and the reasons for this are discussed. General regression issues, known to the machine learning community, are identified as the main difficulty facing further development of empirical potentials using this approach.

Os objetivos deste trabalho foram processar e caracterizar microestrutural e mecanicamente superligas à base de cobalto do sistema Co-Al-W-Ni-Cr-(Nb,Ta)- C-B com microestrutura ?/?\'. Visando possível aplicação em ferramenta para Soldagem por Atrito com Pino Não Consumível (SAPNC), em inglês Friction Stir Welding (FSW) nas composições: (Co-10Al-7,5W-30Ni-10Cr-3,0Nb-0,6C-0,06B %at. ) - 30Ni-3Nb, (Co-10Al-7,5W-40Ni-10Cr-3,0Nb-0,6C-0,06B %at.) - 40Ni-3Nb, (Co-10Al-7,5W-50Ni-10Cr-3,0Nb-0,6C-0,06B %at.) - 50Ni-3Nb além da liga patenteada (Co-10Al-7,5W-40Ni-10Cr-3,0Ta-0,6C-0,06B %at.) - 40Ni-3Ta considerada padrão para este projeto. A caraterização microestrutural foi feita por microscopia eletrônica de varredura (MEV), microscopia eletrônica de varredura por emissão de campo (MEV-FEG), medidas de microanálise semi-quantitativa e mapeamento químico por EDS, caracterização por difração de raios X, além do ensaio mecânico de dureza Vickers em todas as amostras. Os resultados da caracterização microestrutural e mecânica para a liga 40Ni-3Ta mostraram-se semelhantes aos encontrados na literatura enquanto que a composição 40Ni-3Nb foi a que apresentou resultados mais próximos em relação à liga padrão. / The objectives of this study were to process and characterize microstructural and mechanical cobalt-based superalloys from Co-Al-W-Ni-Cr-(Nb,Ta)-C-B system with ?/? \' microstructure. Aiming possible application for Friction Stir Welding (FSW) tool in the compositions: (Co-10Al-7.5W-30Ni-10Cr-3.0Nb-0.6C-0.06B %at.) - 30Ni-3Nb, (Co-10Al-7.5W-40Ni-10Cr-3.0Nb-0.6C-0.06B %at. ) - 40Ni-3Nb, (Co-10Al-7.5W-50Ni-10Cr-3.0Nb-0.6C-0.06B %at.) - 50Ni-3Nb, including the patented alloy (Co-10Al-7.5W -40Ni-10Cr-3.0Ta-0.6C-0.06B %at.) - 40Ni-3Ta considered the standard alloy for this project. The microstructural characterization was made by Scanning Electron Microscopy (SEM), Scanning Electron Microscopy with Field Emission Gun (SEM-FEG), semi-quantitative microanalysis measures and chemical mapping by EDS, characterization by X - ray diffraction and mechanical test of hardness Vickers in all the samples. The results of the microstructural and mechanical characterization for 40Ni-3Ta alloy were similar to those found in the literature. The 40Ni-3Nb alloy showed the closest results, among the other alloys studied in comparison with the standard alloy.