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Phase Stability In Cobalt-Based L12 Quaternary Intermetallics From Density Functional Theory, William Earwood

Electronic Theses and Dissertations

The effects of higher order alloying additions (Mo, Ti, Ta, Hf, Fe, V) on the phase stability of L12 (γ’) intermetallics have been studied via first-principles. A 32 atom special-quasi-random structure was used to mimic the experimentally observed solid solution sublattice. Density of states distributions were generated in order to directly observe the impact of alloying additions on the position of the pseudogap and number of states at the Fermi level. Charge density differences across the supercell were visualized to analyze changes in bonding behavior. The results indicate that substitutions of Ti, Ta, and Hf in place of the central …