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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

Computational study of noble metal alloys

Popoola, Adewumi Isaac 06 March 2014 (has links)
The elastic constants, phase stability, heat of formation and the Debye temperature of various noble metal compounds in the stoichiometry A3B (where A = Pt, Ir, Rh, Ru, Pd and B = Al, Hf, Zr, Sc) were studied using the ab initio Density Functional Theory - Projector Augmented Wave method. A total of 24 compositions was investigated, of which 16 compounds were predicted to be thermodynamically stable. The remaining eight compounds were found not energetically favorable, due to positive or low heats of formation. According to the Density of States studies, the L12 structure was predicted in 8 compounds while four compounds had the D024 structure. Among compounds with the L12 structure, the hardest phase predicted was L12-Ir3Hf. L12-Pd3Sc was predicted as the least hard and most ductile compound. In compounds with the D024 structure, Pt3Zr was predicted having highest hardness and highest melting point. In all the compounds, the strongest interaction was found between hafnium and the noble metals and least interaction was with aluminum. The melting points from ab initio and molecular dynamics calculations slightly over-predicted experimental values, but showed the same trends. Both the fracture toughnesses and the melting points deduced using the Sutton-Chen potentials had similar trends to ab initio results, suggesting that the Sutton-Chen potentials is adequate for simulating metallic phases.

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