Electronic and structural properties of Cu-Au alloys
- Institut fuer Technische Elektrochemie, Technical University of Vienna, Getreidemarkt 9/158, A-1060 Vienna (Austria)
- Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
The electronic and structural properties of random Cu-Au alloys have been determined using the (all-electron) fully relativistic Korringa-Kohn-Rostoker coherent potential approximation. The concentration was varied in steps of 10% (5% for the [ital A][sub 3][ital B] and [ital AB][sub 3] compositions) and total energy calculations were carried out to determine the corresponding equilibrium lattice constants. Just like the experimental data from which they differ at most by 1.5%, the calculated equilibrium lattice constants show a positive deviation from Vegard's law. The calculated heat of mixing agrees well with the existing experimental data. The equilibrium spectral properties of random Cu-Au alloys are discussed in terms of theoretical photoemission spectra and are compared to experimental data for Cu[sub 3]Au and pure Au. The structural properties of the compositional series are presented using lattice-constant- and concentration-dependent effective pair (and triplet) interactions up to fourth (tenth) -nearest neighbors and related quantities such as ordering energies and antiphase boundary energies. The ordering processes that govern the Cu[sub 3]Au and CuAu structure are discussed.
- OSTI ID:
- 7072849
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 49:19; ISSN PRBMDO; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
Similar Records
Cu local density of states in CuAu I from photoemission measurements
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
Related Subjects
360104* -- Metals & Alloys-- Physical Properties
ALLOYS
COPPER ALLOYS
ELECTRONIC STRUCTURE
EMISSION
GOLD ALLOYS
INTERACTIONS
LATTICE PARAMETERS
PAIRING INTERACTIONS
PHOTOEMISSION
PHYSICAL PROPERTIES
SECONDARY EMISSION
SELF-CONSISTENT FIELD
STRUCTURAL MODELS
THERMODYNAMIC PROPERTIES