Linear augmented Slater-type-orbital study of Au--5d-transition-metal alloying

Journal Article · Thu Jan 15 04:00:00 EST 1987 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.35.508· OSTI ID:5925487

Watson, R E; Davenport, J W; Weinert, M

We have used density-functional theory with an augmented Slater-type-orbital basis to calculate the heat of formation and crystal structure for the 5d-transition-metal--gold alloys AuLu through AuPt. The crystal structures considered were CsCl, CuAuI, ..gamma..-CuTi, MoSi/sub 2/, Au/sub 2/Nb/sub 3/, Cu/sub 3/Au, Cr/sub 3/Si, and AlB/sub 2/, though not all structures were calculated for each compound. There are no experimental values for the heats but our results are consistent with known phase diagrams. In several instances we find suppression of a phase at 50%-50% by another off 50%-50%. We have also calculated the charge transfer using Mulliken and Wigner-Seitz sphere counts. These do not follow electronegativity trends but are consistent with calculated initial-state core-level shifts and Moessbauer isomer shifts (obtained from the calculated contact density).

• Research Organization: Physics Department, Brookhaven National Laboratory, Upton, New York 11973-5000
• OSTI ID: 5925487
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 35:2; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
ALLOYS
CRYSTAL STRUCTURE
DENSITY
DIAGRAMS
ENERGY RANGE
ENTHALPY
FORMATION HEAT
FUNCTIONALS
FUNCTIONS
GOLD ALLOYS
ISOMER SHIFT
MOESSBAUER EFFECT
MUFFIN-TIN POTENTIAL
PHASE DIAGRAMS
PHYSICAL PROPERTIES
POTENTIALS
REACTION HEAT
RELATIVISTIC RANGE
SLATER METHOD
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENT ALLOYS