Electronic structure of ordered and disordered alloys in the atomic-sphere approximation
- Lawrence Livermore National Lab., CA (United States). Dept. of Chemistry and Materials Science
Based on the idea of charge-neutral atomic spheres the authors 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, the authors 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. Their 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.
- OSTI ID:
- 72392
- Report Number(s):
- CONF-9310224-; ISBN 0-87339-249-3; TRN: IM9530%%4
- Resource Relation:
- Conference: Materials Week `93, Pittsburgh, PA (United States), 17-21 Oct 1993; Other Information: PBD: 1994; Related Information: Is Part Of Alloy modeling and design; Stocks, G.M. [ed.] [Oak Ridge National Lab., Oak Ridge, TN (United States). Metals and Ceramics Div.]; Turchi, P.E.A. [ed.] [Lawrence Livermore National Lab., Livermore, CA (United States)]; PB: 334 p.
- Country of Publication:
- United States
- Language:
- English
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