Electronic structure of metallic alloys using charge-neutral atomic spheres

Journal Article · Sat Jan 15 00:00:00 EST 1994 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.49.1642· OSTI ID:5361591

Singh, P P; Gonis, A ^[1]

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1. Department of Chemistry and Materials Science, L-268, Lawrence Livermore National Laboratory, Livermore, California 94550 (United States)

Based on the idea of charge-neutral atoimc spheres we have calculated the electronic structure of ordered and disordered Cu-Zn, Ni-Pt, and Al-Li alloys using the linear-muffin-tin-orbital (LMTO) method and the Korringa-Kohn-Rostoker coherent potential approximation (KKR CPA) method in the atomic-sphere approximation (ASA), respectively. The equilibrium lattice constants and the formation energies of ordered alloys obtained with the LMTO-ASA method show that the calculations done with charge-neutral atomic spheres are closer to the experimental results than the conventional equivolume atomic-sphere-type calculations. In the case of disordered alloys, we find that charge-neutral atomic spheres are essential for the stability of these alloys within the KKR-ASA CPA method where the Madelung-type contribution is neglected. Our results clearly indicate that for disordered alloys any future implementation of a full-potential method within the single-site CPA should be carried out with charge-neutral cells rather than the Wigner-Seitz cells.

• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 5361591
• Journal Information: Physical Review, B: Condensed Matter; (United States), Vol. 49:3; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ALUMINIUM ALLOYS
ELECTRONIC STRUCTURE
COPPER ALLOYS
LITHIUM ALLOYS
NICKEL ALLOYS
PLATINUM ALLOYS
ZINC ALLOYS
ATOMIC MODELS
ENERGY-LEVEL DENSITY
MUFFIN-TIN POTENTIAL
TRANSPORT THEORY
ALLOYS
MATHEMATICAL MODELS
PLATINUM METAL ALLOYS
POTENTIALS
360104* - Metals & Alloys- Physical Properties