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Orientador: Eudes Borges de Araújo / Resumo: Nos últimos anos, grande atenção tem sido dada ao desenvolvimento de células solares com o iodeto de chumbo e metilamônio (MAPbI3) em virtude de suas excelentes propriedades fotovoltaicas. Apesar de altas eficiências de conversão de energia terem sido atingidas com essas células, a síntese desse material e algumas de suas características elétricas permanecem em estudo. No presente trabalho, mostrou-se que a síntese desse material na forma de filmes finos via spin-coating deve ser executada preferencialmente com soluções precursoras de dimetilsulfóxido depositadas sobre platina, com maiores tempos e temperaturas de secagem e aumento da taxa de remoção do solvente. Por sua vez, pastilhas de MAPbI3 tiveram condições ótimas de sinterização a 120°C por 2h. O material foi caracterizado em termos de suas propriedades elétricas por meio da espectroscopia de impedância, com tensões de frequências na faixa de 300 Hz a 1 MHz e temperaturas no intervalo entre 100 e 430K, tendo sido observada uma histerese entre o aquecimento e o resfriamento nos comportamentos da permissividade elétrica, impedância, módulo elétrico e condutividade elétrica, que se mostraram sensíveis à temperatura e às frequências da tensão de teste. Ainda, foram observadas alterações dessas propriedades elétricas associadas às transições de fase, cujas temperaturas em que ocorrem se mostraram independentes da frequência da tensão. A fim de separar os efeitos diferenciados dos grãos e contornos de grão nas propriedades e... (Resumo completo, clicar acesso eletrônico abaixo) / Abstract: In recent years, great attention has been paid to the manufacture of solar cells with methylammonium lead iodide (MAPbI3) due to its excellent photovoltaic properties. Although high energy conversion efficiencies have been achieved with these cells, the synthesis of this material and some of its electrical characteristics remain under study. In the present research, it was shown that the synthesis of this material in the form of spin-coating thin films should be performed preferably with dimethylsulfoxide precursor solutions deposited over platinum surfaces, with higher drying times and temperatures and increasing the solvent removal rate. In turn, MAPbI3 pellets had optimum sintering conditions at 120°C for 2h. The material was characterized in terms of it’s electrical properties by impedance spectroscopy, with frequency voltages in the range of 300 Hz to 1 MHz and temperatures in the range 100 to 430K, and a hysteresis between heating and cooling was observed on permissivity, impedance, electrical modulus and conductivity behaviors, which were sensitive to temperature and applied voltage frequencies. In addition, changes in these electrical properties associated with phase transitions were observed, whose temperatures at which they occurred were independent of the voltage frequency. In order to separate the differentiated effects of grains and grain boundaries on the electrical properties of MAPbI3, an equivalent circuit was proposed that was efficient to describe the exper... (Complete abstract click electronic access below) / Mestre

Thesis (M.S.)--Massachusetts Institute of Technology, Dept. of Nuclear Engineering, 1982. / MICROFICHE COPY AVAILABLE IN ARCHIVES AND SCIENCE. / Includes bibliographical references. / by Francisco Javier Carrion. / M.S.

Further understanding of dislocation-GB interactions is critical to increasing the performance of polycrystalline metals. The research contained within this dissertation aims to further dislocation-GB interaction understanding through three research studies. First, the effect of noise in EBSPs on GND calculations was evaluated in order to improve dislocation characterization via HR-EBSD. Second, the evolution of GNDs and their effects on back stress was studied through experimental and computational methods applied to tantalum oligo specimens. Third, statistical analysis was used to evaluate grain parameters and current GB transmission parameters on their correlation with dislocation accumulation.

Ordered intermetallics based on transition metal aluminides have been proposed as structural materials for advanced aerospace applications. The development of these materials, which have the advantages of low density and high operating temperatures, have been focused on the aluminides of titanium, nickel and iron. Though these materials exhibit attractive properties at elevated temperatures, their utilization is limited due to their propensity for low temperature fracture and susceptibility to decreased ductility due to environmental effects. A major embrittlement mechanism at ambient temperatures in these aluminides has been by the loss of cohesive strength at the interfaces (intergranular failure). This study focuses on this mechanism of failure, by undertaking a systematic study of the energies and structures of specific grain boundaries in some of these compounds. The relaxed atomistic grain boundary structures in B2 aluminides, FeAl, NiAl and CoAl and <I>L</I>1₀ γ-TiAl were investigated using molecular statics and embedded atom potentials in order to explore general trends for a series of B2 compounds as well as TiAl. The potentials used correctly predict the proper mechanism of compositional disorder of these compounds. Using these potentials, point defects, free surface energies and various grain boundary structures of similar energies in three B2 compounds, FeAl, NiAl and CoAl were studied. These B2 alloys exhibited increasing anti-phase boundary energies respectively. The misorientations chosen for detailed study correspond to the Σ5(310) and Σ5(210) boundaries. These boundaries were investigated with consideration given to possible variations in the local chemical composition. The effects of both boundary stoichiometry and bulk stoichiometry on grain boundary energetics were also considered. Defect energies were calculated for boundaries contained in both stoichiometric and off-stoichiometric bulk. The surface energies for these aluminides were also calculated so that trends concerning the cohesive energy of the boundaries could be studied. The implications of stoichiometry, the multiplicity of the boundary structures and possible transformations between them for grain boundary brittleness are also discussed. / Ph. D.

Atomistic simulations are employed in this thesis to investigate defect nucleation and free volume of grain boundaries and nanocrystalline materials. Nanocrystalline materials are of particular interest due to their improved mechanical properties and alternative strain accommodation processes at the nanoscale. These processes, or deformation mechanisms, within nanocrystalline materials are strongly dictated by the larger volume fraction of grain boundaries and interfaces due to smaller average grain sizes. The behavior of grain boundaries within nanocrystalline materials is still largely unknown. One reason is that experimental investigation at this scale is often difficult, time consuming, expensive, or impossible with current resources. Atomistic simulations have shown the potential to probe fundamental behavior at these length scales and provide vital insight into material mechanisms. Therefore, work conducted in this thesis will utilize atomistic simulations to explore structure-property relationships of face-centered-cubic grain boundaries, and investigate the deformation of nanocrystalline copper as a function of average grain size. Volume-averaged kinematic metrics are formulated from continuum mechanics theory to estimate nonlocal deformation fields and probe the nanoscale features unique to strain accommodation mechanisms in nanocrystalline metals. The kinematic metrics are also leveraged to explore the tensile deformation of nanocrystalline copper at 10K. The distribution of different deformation mechanisms is calculated and we are able to partition the role of competing mechanisms in the overall strain of the nanocrystalline structure as a function of grain size. Grain boundaries are observed to be influential in smaller grained structures, while dislocation glide is more influential as grain size increases. Under compression, however, the resolved compressive normal stress on interfaces hinders grain boundary plasticity, leading to a tension-compression asymmetry in the strength of nanocrystalline copper. The mechanisms responsible for the asymmetry are probed with atomistic simulations and the volume-averaged metrics. Finally, the utility of the metrics in capturing nonlocal nanoscale deformation behavior and their potential to inform higher-scaled models is discussed.

Pipeline steels that carry oil and natural gas in severe environments suffer from two important modes of failure: stress corrosion cracking (SCC) and hydrogen-induced cracking (HIC). The SCC has been studied extensively in the literature; however, HIC phenomenon in pipeline steels is less investigated by researchers. Nevertheless, HIC is recognized as the most important damage mode in sour environment. Hydrogen atoms produced due to surface corrosion of the steel diffuse into it through microstructural defects. When a critical amount of hydrogen is accumulated in such defects, HIC cracks initiate and propagate. The main objectives of this thesis are to find the HIC crack nucleation and propagation sites, evaluate a role of texture and grain boundary character distribution in crack growth and finally establish the effect of different microstructural parameters contributing to the HIC related failure in pipeline steel. In this thesis, HIC standard test and electrochemical hydrogen-charging experiments were used to induce HIC cracks in pipeline steels. HIC cracks at the cross section of tested samples were observed using scanning electron microscope (SEM). The SEM observations clearly indicate that the investigated X60 and X70 steels are susceptible to HIC while the X60SS steel showed a higher resistance to HIC. This experiment also proved that the X70 steel has higher susceptibility to HIC than the other investigated steel. Energy dispersive spectroscopic (EDS) analyses indicated that two types of inclusion namely manganese sulfide and carbonitiride precipitates serve as crack nucleation sites. HIC cracks were observed to propagate at the center of cross section where the segregation of some elements such as carbon and manganese occurred. Moreover, two other experiments were carried out in order to evaluate the capability of pipeline steels for hydrogen-trapping. The first test, hydrogen-permeation experiment, showed that all pipeline steel specimens, such as X70, X60 and X60SS steels, contain both reversible and irreversible hydrogen traps. However, the density of traps at the center of cross section was higher than other regions in all tested specimens. The hydrogen-discharging experiments also showed that all specimens keep a considerable amount of hydrogen inside their traps. The hydrogen traps, based on their binding energy with the metal matrix, are categorized as reversible (weak) and irreversible (strong) traps and the roles of each type of traps are explained. Electron backscatter diffraction (EBSD) measurements were done along the HIC crack in X70 steel after standard HIC test. The results showed that the {100} texture was strong while the {111} texture was weak. Some special texture components, such as the {110}, {332} and {112}, were observed after the HIC crack-stoppage. EBSD results also documented that fine grain colonies were prone to intergranular HIC crack propagation and IPF and PF, calculated in both sides of HIC cracks, showed the preferences of ND||<100> orientation. Both susceptible X60 and non-susceptible X60SS steel to HIC were compared based on the EBSD results. It was observed that the high amount of recrystallization fraction with no stored energy is one of the main reasons for a higher HIC resistance of X60SS steel to HIC. Moreover, Kernel Average Misorientation (KAM) data showed that the deformation is more concentrated in the as-received and HIC tested X60 specimens. The effect of hydrogen-charging during tensile/fatigue loading of X60SS steel was studied and it was observed that some HIC cracks at the cross section of X60SS steel were appeared after hydrogen-charging at stresses below the yield stress. Experiments were carried out to understand the effect of cold-rolling and annealing on HIC susceptibility in pipeline steels. The results documented that the {100} dominant texture is more pronounced in 50% and 90% cold-rolled and annealed specimens. The effect of different factors such as KAM degree and recrystallized fraction affecting HIC susceptibility on cold-rolled and annealed specimens was investigated. The obtained results showed that the cold-rolling and annealing process may not be considered as an effective method to increase HIC resistance in pipeline steels.

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