Physics Procedia

2015

DOI: 10.1016/j.phpro.2015.12.179

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Full-Potential KKR Calculations for Lattice Distortion Around Impurities in Al-based Dilute Alloys, Based on the Generalized-Gradient Approximation

¹

,

²

,

Nobuhisa Fujima

³

et al.

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Total Energies Of Impurity Systems1

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Cited by 6 publications

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“…Since the local lattice distortion up to the 1st-nn host atoms around the 1st-nn Ru-Ru impurity pair in Pd is taken into account in the present calculations, we self-consistently redetermined the potentials in the 102-atom impurity cluster in Pd, as discussed in Ref. 24). In the present calculations, the positions of the displaced atoms are determined by the condition of the Hellmann-Feynman forces = 0.…”

Section: Total Energies Of Impurity Systemsmentioning

confidence: 99%

Ab-Initio Calculations for Solvus Temperatures of Pd-Rich PdRu Alloys: Real-Space Cluster Expansion and Cluster Variation Method

Liu¹,

²

,

³

et al. 2018

Mater. Trans.

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We present the ab-initio calculations for the solvus temperatures (T solvus) of Pd 1−c Ru c (0.03 ≤ c ≤ 0.12), in which the interaction energies (IEs) among the Ru impurities in Pd are determined by the full-potential Korringa-Kohn-Rostoker Green s function method, combined with the generalized gradient approximation in the density functional theory. The con gurational entropy calculations are based on the cluster variation method (CVM) within the tetrahedron approximation. In order to take into account the long-range 2-body IEs, we renormalized the 1st-nearest neighbor (nn) IE by including the 2 10th-nn IEs. We also take into account the following three effects on the IEs among the Ru impurities; (1) the local lattice distortion for the 1st-nn IE, existing even at T = 0 K, (2) the lattice thermal vibration by the Debye-Grüneisen model, and (3) the T-dependence of the electron excitation due to the Fermi-Dirac distribution. The calculated results for the T solvus agree fairly well with the experimental results at low Ru-concentrations (up to 6%), while the discrepancy between the calculated and experimental results becomes signi cant for the high Ru-concentrations (8 12%). We discuss that the discrepancy may be corrected by the CVM calculations with the large basic cluster including up to the 4th-nn IE.

“…Since the local lattice distortion up to the 1st-nn host atoms around the 1st-nn Ru-Ru impurity pair in Pd is taken into account in the present calculations, we self-consistently redetermined the potentials in the 102-atom impurity cluster in Pd, as discussed in Ref. 24). In the present calculations, the positions of the displaced atoms are determined by the condition of the Hellmann-Feynman forces = 0.…”

Section: Total Energies Of Impurity Systemsmentioning

confidence: 99%

Ab-Initio Calculations for Solvus Temperatures of Pd-Rich PdRu Alloys: Real-Space Cluster Expansion and Cluster Variation Method

Liu¹,

²

,

³

et al. 2018

Mater. Trans.

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We present the ab-initio calculations for the solvus temperatures (T solvus) of Pd 1−c Ru c (0.03 ≤ c ≤ 0.12), in which the interaction energies (IEs) among the Ru impurities in Pd are determined by the full-potential Korringa-Kohn-Rostoker Green s function method, combined with the generalized gradient approximation in the density functional theory. The con gurational entropy calculations are based on the cluster variation method (CVM) within the tetrahedron approximation. In order to take into account the long-range 2-body IEs, we renormalized the 1st-nearest neighbor (nn) IE by including the 2 10th-nn IEs. We also take into account the following three effects on the IEs among the Ru impurities; (1) the local lattice distortion for the 1st-nn IE, existing even at T = 0 K, (2) the lattice thermal vibration by the Debye-Grüneisen model, and (3) the T-dependence of the electron excitation due to the Fermi-Dirac distribution. The calculated results for the T solvus agree fairly well with the experimental results at low Ru-concentrations (up to 6%), while the discrepancy between the calculated and experimental results becomes signi cant for the high Ru-concentrations (8 12%). We discuss that the discrepancy may be corrected by the CVM calculations with the large basic cluster including up to the 4th-nn IE.

Full-Potential KKR Calculations for Interaction Energies in Al-Rich AlX (X = H～Sn) Alloys: I. Fundamental Features and Thermal Electronic Contribution due to Fermi-Dirac Distribution

¹

,

²

,

³

et al. 2020

J. Japan Inst. Metals and Materials

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Interaction Energies Among Rh Impurities in Pd and Solvus Temperatures of Pd-Rich PdRh Alloys

Liu¹,

²

,

³

et al. 2018

Mater. Trans.

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We present the ab-initio calculations for the solvus temperatures (T solvus = 820³860 K) of Pd 1¹c Rh c (0.09¯c¯0.12) in which the Rh atoms are treated as impurities in Pd. The interaction energies (IEs) among the Rh impurities in Pd, being used in the real-space cluster expansion for the internal energies in the free energies, are determined by the ab-initio calculations based on the full-potential Korringa-Kohn-Rostoker Green's function method, combined with the generalized gradient approximation in the density functional theory. The configurational entropy calculations are based on the cluster variation method within the tetrahedron approximation in which the 2³4 body IEs are treated exactly within a tetrahedron of the 1st-nearest neighbor (nn) pairs. In order to take into account the 2-body IEs at the long-distance neighbors, we renormalize the 1st-nn 2-body IE by including the 2-body IEs up to the 10th-nn, because the 9th-nn 2-body IE is comparatively large. To realize the precise calculations for the T solvus of Pd 1¹c Rh c , we also investigate the following three effects on the IEs among the Rh impurities: (1) the electron excitation due to the Fermi-Dirac distribution, (2) the thermal lattice vibration by the Debye-Grüneisen model, and (3) the local lattice distortion for the 1st-nn 2-body IE. The calculated results for the T solvus of Pd 1¹c Rh c agree fairy well (within the error of ³50 K) with the observed T solvus .

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