Electronic and structural properties of Cu-Au alloys

Journal Article · Sun May 15 04:00:00 EDT 1994 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.49.13366· OSTI ID:7072849

Weinberger, P; Drchal, V; Szunyogh, L; Fritscher, J ^[1]; Bennett, B I ^[2]

---

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)

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

Related Subjects

36 MATERIALS SCIENCE
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