Calculation of equilibrium lattice parameters and the heat of mixing for the system Au/Pd by the relativistic Korringa-Kohn-Rostoker coherent-potential-approximation method

Journal Article · Wed Sep 15 00:00:00 EDT 1993 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.48.7866· OSTI ID:6192002

Weinberger, P; Kudrnovsky, J; Redinger, J ^[1]; Bennett, B I; Boring, A M ^[2]

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1. Institut fuer Technische Elektrochemie, Technical University of Vienna, Getreidemarkt 9/158, A-1060 Vienna (Austria)
2. Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

Using the all-electron fully relativistic Karringa-Kohn-Rostoker coherent-potential-approximation method self-consistent total-energy calculations were performed for the system Au/Pd. The calculated equilibrium lattice constants are in fairly good agreement with the experimental data. In particular, microscopic reasons for the breaks in the variation of the lattice constants with concentration can be derived from the results. Since the calculations were carried out self-consistently for a maximum angular momentum quantum number of 2 as well as 3, an interesting quantitative comparison for the alloy total energies, spectral densities, and properties related to the Fermi energy or Fermi surface can be presented.

• OSTI ID: 6192002
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 48:11; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

665430* -- Other Topics in Quantum Fluids & Solids-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALLOY SYSTEMS
ALLOYS
BAND THEORY
BINARY ALLOY SYSTEMS
ENERGY LEVELS
ENTHALPY
FERMI LEVEL
GOLD ALLOYS
LATTICE PARAMETERS
MIXING HEAT
PALLADIUM ALLOYS
PHYSICAL PROPERTIES
PLATINUM METAL ALLOYS
THERMODYNAMIC PROPERTIES