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First-Principles Study of Phase Stability in Pd-Rh Alloys

  • D.D. Johnson (a1), P.E.A. Turchi (a2), Marcel Sluiter (a2), D.M. Nicholson (a3), F.J. Pinski (a4) and G.M. Stocks (a3)...

Abstract

We present a study of the mixing energies and the effective cluster interactions which form the configurational part of the internal energy of Pd-Rh substitutional alloys. We discuss the tendency towards phase-separation and more generally phase stability. The effects of a substitutional ternary addition on the tendencies toward order or phase-separation are also reported. The Korringa-Kohn-Rostoker Coherent-Potential Approximation (KKR-CPA) is used to investigate the electronic structure effects and energetics of the random alloy. Moreover, we use the Generalized Perturbation Method (GPM), using the KKR-CPA random alloy as a reference medium, to investigate the effective interactions which determine phase stability. We briefly comment on other factors which may give important contributions to the total free-energy of the alloy. We also contrast the GPM with the Connolly-Williams approach for calculating phase diagrams from first-principles. Finally, we explore the inadequacies of the frozen-potential and Harris approximations to the energetics of alloying.

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First-Principles Study of Phase Stability in Pd-Rh Alloys

  • D.D. Johnson (a1), P.E.A. Turchi (a2), Marcel Sluiter (a2), D.M. Nicholson (a3), F.J. Pinski (a4) and G.M. Stocks (a3)...

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