Nanostructured ferritic alloy and silicon carbide composite materials (NFA-SiC) were sintered with spark plasma sintering (SPS) method and systematically investigated through X-ray diffraction (XRD), scanning electron microscopy (SEM), as well as density and Vickers hardness tests. Pure NFA, pure SiC, and their composites NFA-SiC with different compositions (2.5 vol% NFA-97.5 vol% SiC, 5 vol% NFA-95 vol% SiC, 97.5 vol% NFA-2.5 vol% SiC, and 95 vol% NFA-5 vol% SiC) were successfully sintered through SPS. In the high-NFA samples, pure NFA and NFA-SiC, minor gamma-Fe phase formation from the main alfa-Fe matrix occurred in pure NFA 950 degree C and 1000 degree C. The densities of the pure NFA and NFA-SiC composites increased with sintering temperature but decreased with SiC content. The Vickers hardness of the pure NFA and NFA-SiC composites was related to density and phase composition. In the high-SiC samples, NFA addition of 2.5 vol% can achieve full densification for the NFA-SiC samples at relative low temperatures. With the increase in sintering temperature, the Vickers hardness of the pure SiC and NFA-SiC composite samples were enhanced. However, the NFA-SiC composites had relative lower hardness than the pure SiC samples. A carbon layer was introduced in the NFA particles to prevent the reaction between NFA and SiC. Results indicated that the carbon layer was effective up to 1050 degree C sintering temperature. Green samples of gradient-structured NFA-SiC composites were successfully fabricated through slip casting of an NFA-SiC co-suspension. / Master of Science

The following dissertation is divided into two parts. Part I deals with the modeling of helium trapping at oxide-iron interfaces in nanostructured ferritic alloys (NFAs) using density functional theory (DFT). The modelling that has been performed serves to increase the knowledge and understanding of the theory underlying the prevention of helium embrittlement in materials. Although the focus is for nuclear reactor materials, the theory can be applied to any material that may be in an environment where helium embrittlement is of concern. In addition to an improved theoretical understanding of helium embrittlement, the following DFT models will provide valuable thermodynamic and kinetic information. This information can be utilized in the development of large-scale models (such as kinetic Monte Carlo simulations) of the microstructural evolution of reactor components. Accurate modelling is an essential tool for the development of new reactor materials, as experiments for components can span decades for the lifetime of the reactor. Part II of this dissertation deals with the development, and use of, kinetic Monte Carlo (KMC) simulations for improved efficiency in investigating catalytic chemical reactions on surfaces. An essential technique for the predictive development and discovery of catalysts relies on modelling of large-scale chemical reactions. This requires multi-scale modelling where a common sequence of techniques would require parameterization obtained from DFT, simulation of the chemical reactions for millions of conditions using KMC (requiring millions of separate simulations), and finally simulation of the large scale reactor environment using computational fluid dynamics. The tools that have been developed will aid in the predictive discovery, development and modelling of catalysts through the use of KMC simulations. The algorithms that have been developed are versatile and thus, they can be applied to nearly any KMC simulation that would seek to overcome similar challenges as those posed by investigating catalysis (such as the need for millions of simulations, long simulation time and large discrepancies in transition probabilities). / Ph. D.