Many-body tetrahedral-cluster model for binary and ternary alloys

Journal Article · Sat Aug 15 04:00:00 EDT 1987 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.36.3117· OSTI ID:6227417

Reich, A; Falicov, L M

An exact solution of a four-site tetrahedral crystal model with periodic boundary conditions, the smallest face-centered-cubic crystal, is presented in the case of binary and ternary alloy systems. The model consists of (a) a single s orbital per site with nearest-neighbor-only hopping, (b) a Coulomb repulsion between electrons on the same site, and (c) a single electron per atom. The model, which represents Cu, Ag, Au, and their alloys, shows all the segregational, solutional, and compound-forming tendencies of the real systems. Such characteristics are absent in noninteracting independent-electron approaches. Calculations demonstrate extreme sensitivity to the input one-electron parameters, with minor differences resulting in widely different alloying properties.

• Research Organization: Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 6227417
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 36:6; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

656002* -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALLOY SYSTEMS
BINARY ALLOY SYSTEMS
BOUNDARY CONDITIONS
COPPER
COULOMB FIELD
CRYSTAL LATTICES
CRYSTAL MODELS
CRYSTAL STRUCTURE
CUBIC LATTICES
DIAGRAMS
ELECTRIC FIELDS
ELEMENTS
FCC LATTICES
GOLD
HAMILTONIANS
MANY-BODY PROBLEM
MATHEMATICAL MODELS
MATHEMATICAL OPERATORS
METALS
ORDER-DISORDER TRANSFORMATIONS
PHASE DIAGRAMS
PHASE TRANSFORMATIONS
QUANTUM OPERATORS
SILVER
SOLID CLUSTERS
TERNARY ALLOY SYSTEMS
TRANSITION ELEMENTS