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• W2912137557 abstract "We study the accuracy and convergence of the real space cluster expansion (RSCE) for the total energies of the Pd-rich PdX (X=Ru, Rh) alloys, which are used to study the phase stability and phase equilibria of the Pd-rich PdX alloys. In the present RSCE, the X atoms of minor element are treated as impurities in Pd. The n -body interaction energies (IEs) among X impurities in Pd, being used in the expansion of the total energies of the Pd-rich PdX alloys, are determined uniquely and successively from the low body to high body, by the full-potential Korringa-Kohn-Rostoker (FPKKR) Green's function method (FPKKR) for the perfect and impurity systems (Pd-host and X n in Pd, n =1~4), combined with the generalized gradient approximation in the density functional theory. In the previous paper, we showed that the RSCE, in which the perturbed potentials due to the insertion of X n impurities in Pd were redetermined self-consistently up to the first-nearest neighboring ( nn ) host atoms around X n impurities, reproduce fairly well (the error of ~ 0.2mRy per atom) the FPKKR-band-calculation result of the ordered Pd 3 Rh alloy in L1 2 structure, but a little wrongly (the error of ~ 0.7mRy per atom) for the ordered Pd 3 Ru alloy in L1 2 structure. In the present paper, we show that this small RSCE error for the Pd3Ru alloy is corrected very well (from ~ 0.7mRy to ~ 0.1mRy per atom) by enlarging the self-consistent region for the perturbed potentials up to the 2nd-nn host atoms around Run impurities in Pd. We also clarify the correction for each value of the n-body ( n =1~ 4) IEs." @default.
• W2912137557 created "2019-02-21" @default.
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• W2912137557 date "2019-01-01" @default.
• W2912137557 modified "2023-09-23" @default.
• W2912137557 title "Accuracy of Real Space Cluster Expansion for Total Energies of Pd-rich PdX (X=Rh, Ru) Alloys, based on Full-Potential KKR Calculations for Perfect and Impurity Systems" @default.
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• W2912137557 doi "https://doi.org/10.1051/matecconf/201926403002" @default.
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