Although aluminides with the B2 crystal structures have good properties for high temperature applications, the strong ordered bonds that make them durable at high temperature also make them too brittle at room temperature for industrial fabrication. In order to better understand this lack of ductility, molecular statics simulations of planar fault defects and dislocation core structures were conducted in a series of B2 aluminides with increasing ordering energy (FeAl, NiAl, CoAl). The simulation results in NiAl were compared with in-situ straining observations of dislocation motion. The dislocations simulated were of (100) and (111) types. The simulations results obtained indicate a strong influence of the planar fault energies on the mobility of the dislocations. As the cohesive energy increases from FeAl to CoAl, antiphase boundary and unstable stacking fault energies increase resulting in more constricted dislocation core spreadings. This constriction of the cores decreases the mobility of dislocation with planar core structures and increases the mobility of dislocations with non-planar cores. The (100) screw dislocations were found with planar cores in {110} planes for FeAl, NiAl and CoAl. For very high APB values, the cores were very compact, as predicted by the Peierls- Nabarro model. As the APB energies decrease, increasingly two dimensional spreading of the cores was observed and ultimately dislocation dissociation into partials. As a result of the deviation of the stable planar fault energy from the APB fault, the partials were not exact 1/2(111) but deviate to the point corresponding to the actual minima of the γ-surfaces for these compounds. Alloying NiAl with Fe was found to promote the dissociation of the (100) dislocation. The in-situ straining of a single crystal of NiAl only revealed the motion of (100) dislocations. Both in-situ observations and atomistic simulations agreed on the zig-zag shape of the (100) dislocation with an average screw orientation. In this configuration, the mobility of the dislocation is severely reduced. / Ph. D.

O presente trabalho objetiva o desenvolvimento in situ por plasma por arco transferido (PTA) de aluminetos de Níquel resistentes à oxidação, baseados em uma liga NiCrAlC referência. Para tanto, foram depositadas misturas preliminares de pós elementares e também utilizando o pó atomizado, variando somente a intensidade de corrente (130 e 160 A) para se obter diferentes misturas com o substrato. Após as deposições, a incorporação de elementos do substrato nos cordões não permitiu a formação de aluminetos para os revestimentos processados com a mistura de pós elementares. Estes apresentaram valores de diluição consideravelmente maiores do que os cordões obtidos com pó atomizado, que resultaram em aluminetos de Níquel. Com base nos resultados preliminares, quatro novas composições com mistura de pós elementares foram estimadas e os cordões finais, processados com 100 ou 130 A, resultaram em aluminetos como esperado. Duas composições foram submetidas a ensaios em balança termo gravimétrica (TGA) e a ciclos isotérmicos em forno mufla para diferentes temperaturas (máximo de 1000 graus Celsius) e tempos de exposição (até 72 horas no máximo). Os resultados mostraram que a incorporação de Ferro nos revestimentos durante a deposição retardou a formação das camadas de óxidos, sendo que maiores teores deste elemento aceleraram a formação da camada de alumina alfa, o que propiciou uma redução nos valores de constante de oxidação parabólica a 1000 graus Celsius nos estágios iniciais da oxidação. Os revestimentos apresentaram melhores desempenhos à oxidação do que a liga NiAlCrC fundida, traduzido pelo menor ganho de massa. A exposição nas temperaturas de ensaio provocou uma queda de dureza e na evolução ou nucleação de uma provável fase sigma. / This research aimed at the development in situ by plasma transferred arc (PTA) of nickel aluminides resistant to the oxidation, based on a reference NiCrAlC alloy. For this purpose, preliminary mixtures of elemental powders were deposited, and also using the atomized powder, varying the current intensity (130 and 160 A) only to obtain different mixtures with substrate. After the depositions, the incorporation of substrate elements into the welds did not allow the formation of aluminides in the coatings processed with the elemental powder mixture. These coatings presented dilution values considerably higher than those obtained with atomized powder, which result in nickel aluminides. Based on the preliminary results, additional four compositions with elemental powders were estimated and the final welds, processed with 100 or 130 A, were composed by aluminides as expected. Two compositions were submitted to the thermogravimetry tests and isothermal cycles in an oven for different temperatures (1000 Celsius max) and exposure times (for 72 hours at maximum). The results showed that the iron incorporation in the coatings during depositions delayed the oxides scales formation, since higher contents of this element accelerated the formation of -alumina, which promoted a reduction in the parabolic constant of oxidation for 1000 Celsius in the earlier stages of oxidation. The coatings presented better oxidation resistance than that observed for as-cast NiCrAlC, observed by their smaller mass losses. The exposure to the testing temperatures resulted in a decrease of hardness and in the evolution or nucleation of sigma phase.

O presente trabalho objetiva o desenvolvimento in situ por plasma por arco transferido (PTA) de aluminetos de Níquel resistentes à oxidação, baseados em uma liga NiCrAlC referência. Para tanto, foram depositadas misturas preliminares de pós elementares e também utilizando o pó atomizado, variando somente a intensidade de corrente (130 e 160 A) para se obter diferentes misturas com o substrato. Após as deposições, a incorporação de elementos do substrato nos cordões não permitiu a formação de aluminetos para os revestimentos processados com a mistura de pós elementares. Estes apresentaram valores de diluição consideravelmente maiores do que os cordões obtidos com pó atomizado, que resultaram em aluminetos de Níquel. Com base nos resultados preliminares, quatro novas composições com mistura de pós elementares foram estimadas e os cordões finais, processados com 100 ou 130 A, resultaram em aluminetos como esperado. Duas composições foram submetidas a ensaios em balança termo gravimétrica (TGA) e a ciclos isotérmicos em forno mufla para diferentes temperaturas (máximo de 1000 graus Celsius) e tempos de exposição (até 72 horas no máximo). Os resultados mostraram que a incorporação de Ferro nos revestimentos durante a deposição retardou a formação das camadas de óxidos, sendo que maiores teores deste elemento aceleraram a formação da camada de alumina alfa, o que propiciou uma redução nos valores de constante de oxidação parabólica a 1000 graus Celsius nos estágios iniciais da oxidação. Os revestimentos apresentaram melhores desempenhos à oxidação do que a liga NiAlCrC fundida, traduzido pelo menor ganho de massa. A exposição nas temperaturas de ensaio provocou uma queda de dureza e na evolução ou nucleação de uma provável fase sigma. / This research aimed at the development in situ by plasma transferred arc (PTA) of nickel aluminides resistant to the oxidation, based on a reference NiCrAlC alloy. For this purpose, preliminary mixtures of elemental powders were deposited, and also using the atomized powder, varying the current intensity (130 and 160 A) only to obtain different mixtures with substrate. After the depositions, the incorporation of substrate elements into the welds did not allow the formation of aluminides in the coatings processed with the elemental powder mixture. These coatings presented dilution values considerably higher than those obtained with atomized powder, which result in nickel aluminides. Based on the preliminary results, additional four compositions with elemental powders were estimated and the final welds, processed with 100 or 130 A, were composed by aluminides as expected. Two compositions were submitted to the thermogravimetry tests and isothermal cycles in an oven for different temperatures (1000 Celsius max) and exposure times (for 72 hours at maximum). The results showed that the iron incorporation in the coatings during depositions delayed the oxides scales formation, since higher contents of this element accelerated the formation of -alumina, which promoted a reduction in the parabolic constant of oxidation for 1000 Celsius in the earlier stages of oxidation. The coatings presented better oxidation resistance than that observed for as-cast NiCrAlC, observed by their smaller mass losses. The exposure to the testing temperatures resulted in a decrease of hardness and in the evolution or nucleation of sigma phase.