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A computer model for diffusion-controlled internal precipitation was used to simulate the corrosion behavior of Ni-based superalloys in carburizing atmospheres. The model is based on Crank-Nicholson finite difference solution of the diffusion equation. The code also includes the ternary cross diffusion effect due to substitutional alloying elements that are preferentially oxidized. The model can treat two sets of boundary conditions corresponding to the presence or absence of a protective oxide scale. It accounts for internal precipitation of corrosion products whenever thermodynamic solubility limits are exceeded. Up to four different carbides can be treated simultaneously. The solubility product is computed for each reaction and the amount of carbon that reacts is removed from the diffusion process. Under non-protective conditions, the predictions of model were compared to carburization profiles obtained experimentally in H₂-CH₄ environment tests. Results are presented for the formation of Cr, Mo, Ti, W, and Nb carbides in Ni-based superalloys. The predicted corrosion profiles are in qualitative agreement with experimental data. / Master of Science

published_or_final_version / Physics / Master / Master of Science

The ternary Pt-Al-Cr system was investigated as part of the continued development of a thermodynamic database for the Pt-Al-Cr-Ru system. Scanning electron microscopy with energy dispersive X-ray spectroscopy and X-ray diffraction analyses were used to obtain phase equilibria data. The alloys were studied in the as-cast condition, as well as after annealing at 600°C and 1000°C respectively. A solidification projection was constructed and a liquidus surface derived. Isothermal sections at 600°C and 1000°C were also determined. It was concluded that all phase regions were identified correctly since the results were selfconsistent. Three ternary phases were found and 19 ternary invariant reactions identified. A thermodynamic database was developed for the Pt-Al-Cr system using Thermo-Calc. Phase relations could be reasonably accurately predicted between 600°C and 1000°C, and even up to temperatures close to the melting point. However, the match between the calculated and experimental diagrams could be improved. As with the Pt-Cr-Ru system, problems with the constituting binary systems seemed to be the major cause for problems encountered in the modelling. Only once the Al-Pt and especially the Cr-Pt and Cr-Ru binary phase diagrams are confirmed more rigorously, the calculated ternary phase diagrams could be worked on with more confidence. More than half of the alloys investigated had hardnesses in excess of 600 HV10 regardless of their state of heat treatment. Based on the examination of hardness indentations, alloys in the Pt-Al-Cr system were also often brittle due to the presence of hard intermetallic compounds. Alloys containing ~Pt3Al showed better behaviour with regard to toughness which was encouraging for the Pt-based alloys that are being developed by Mintek.

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The magnetocrystalline anisotropy energy (MAE) for fcc Ni and bcc Fe is calculated as the difference of single particle energy eigenvalue sums using a tight-binding model. For nickel we predict a MAE of -0.15 eV and the wrong easy axis, for iron we find a MAE of -0.7 eV with the easy axis in agreement with experiment. Our results compare favorably with previously reported first-principles calculations based on density functional theory and the local spin density approximation. The inclusion of an orbital polarization correction improves the magnitude of the MAE for iron, but fails to bring the result for nickel closer to the experimental value. The outstanding feature of our calculations is the careful handling of the necessary Brillouin zone integrals. Linear interpolation schemes and methods based on Fermi surface smearing were used and analyzed. An alternative method of calculating the MAE based on the torque on a magnetic moment centered on an atom is found to be equivalent to the calculation of the MAE in terms of energy differences. / Graduation date: 1999

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