Local-environment fluctuations and densities of states in substitutionally disordered alloys

Journal Article · Sun Jan 15 00:00:00 EST 1984 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.29.555· OSTI ID:5168995

Gonis, A; Stocks, G M; Butler, W H; Winter, H

We report calculations of densities of states (DOS) associated with specific atomic configurations of compact clusters in substitutionally disordered alloys describable by a Hamiltonian with nonoverlapping muffin-tin potentials. The method of calculation consists in evaluating the Green function associated with a cluster of atoms embedded in a translationally invariant effective medium such as the one determined in the Korringa-Kohn-Rostoker, coherent-potential-approximation (KKR-CPA) method. This method yields well-defined, analytic, and physically meaningful results and takes proper account of the crystal structure of the lattice. Numerical results are reported for near-neighbor clusters in both one-dimensional model muffin-tin alloys, as well as in realistic Ag/sub c/Pd/sub 1-c/ alloys. The DOS associated with many cluster configurations exhibit more structure than the DOS calculated in the single-site KKR-CPA method, which can be understood in terms of fundamental physical quantities, such as the relative scattering strength of the alloy constituents, and of the symmetry of the lattice. Several possible applications of cluster DOS in calculating the physical properties of substitutionally disordered alloys are discussed.

• Research Organization: Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60201
• OSTI ID: 5168995
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Vol. 29:2
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALLOYS
ELECTRONIC STRUCTURE
ENERGY-LEVEL DENSITY
ATOMS
CRYSTAL STRUCTURE
GREEN FUNCTION
MUFFIN-TIN POTENTIAL
NUMERICAL SOLUTION
PALLADIUM ALLOYS
SILVER ALLOYS
SOLID CLUSTERS
THEORETICAL DATA
DATA
FUNCTIONS
INFORMATION
NUMERICAL DATA
PLATINUM METAL ALLOYS
POTENTIALS
656000* - Condensed Matter Physics