Ab initio ground-state study with fourth-nearest-neighbor cluster interactions for fcc Pd-V alloys

Journal Article · Mon Jun 01 04:00:00 EDT 1992 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.45.13105· OSTI ID:7040513

Wolverton, C ^[1]; Ceder, G ^[2]; de Fontaine, D ^[3]; Dreysse, H ^[4]

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1. Department of Physics, University of California, Berkeley, California 94720 (United States) Materials Science Divison, Lawrence Berkeley Laboratory, Berkeley, California 94720 (United States)
2. Department of Materials Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)
3. Department of Materials Science and Mineral Engineering, University of California, Berkeley, California 94720 (United States) Materials Science Divison, Lawrence Berkeley Laboratory, Berkeley, California 94720 (United States)
4. Laboratorie de Physique du Solide, Universite de Nancy, Vandoeuvre les Nancy (France)

A cluster expansion is used to predict the fcc ground states, i.e., the stable superstructures at zero kelvin as a function of composition, in a binary alloy system. The intermetallic fcc superstructures are not assumed, but derived rigorously by minimizing the configurational energy subject to linear constraints. This ground-state search includes pair and multiplet interactons which spatially extend to fourth-nearest neighbor. A large number of these concentration-independent interactions are computed for the Pd-V system by the method of direct configurational averaging using a linearized-muffin-tin-orbital Hamiltonian cast into tight-binding form. With these interactions, derived without the use of any adjustable or experimentally derived parameters, it is possible to make an exact ground-state search on the fcc lattice. Agreement with the fcc-based portion of the experimentally determined Pd-V phase diagram is excellent.

• DOE Contract Number: AC03-76SF00098
• OSTI ID: 7040513
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 45:22; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102 -- Metals & Alloys-- Structure & Phase Studies
360104* -- Metals & Alloys-- Physical Properties
ALLOYS
CRYSTAL LATTICES
CRYSTAL MODELS
CRYSTAL STRUCTURE
CUBIC LATTICES
DIAGRAMS
ENERGY LEVELS
FCC LATTICES
GROUND STATES
ISING MODEL
MATHEMATICAL MODELS
MOLECULAR STRUCTURE
MUFFIN-TIN POTENTIAL
PALLADIUM ALLOYS
PHASE DIAGRAMS
PLATINUM METAL ALLOYS
POTENTIALS
STOICHIOMETRY
TEMPERATURE ZERO K
VANADIUM ALLOYS