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

Published online by Cambridge University Press:  28 February 2011

D.D. Johnson
Sandia National Laboratories, Livermore, CA 94550
P.E.A. Turchi
Lawrence Livermore National Laboratory, Livermore, CA 94551
Marcel Sluiter
Lawrence Livermore National Laboratory, Livermore, CA 94551
D.M. Nicholson
Oak Ridge National Laboratory, Oak Ridge, TN 37831
F.J. Pinski
University of Cincinnati, Cincinnati, OH 45221
G.M. Stocks
Oak Ridge National Laboratory, Oak Ridge, TN 37831
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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.

Research Article
Copyright © Materials Research Society 1991

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