Self-consistent-field KKR-CPA calculations in the atomic-sphere approximations

Conference · Mon Dec 02 23:00:00 EST 1991

OSTI ID:5436369

Singh, P.P. Gonis, A. ^[1]; de Fontaine, D ^[2]

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1. Lawrence Livermore National Lab., CA (United States)
2. California Univ., Berkeley, CA (United States). Dept. of Materials Science and Mineral Engineering Lawrence Berkeley Lab., CA (United States)

We present a formulation of the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) for the treatment of substitutionally disordered alloys within the KKR atomic-sphere approximations (ASA). This KKR-ASA-CPA represents the first step toward the implementation of a full cell potential CPA, and combines the accuracy of the KKR-CPA method with the flexibility of treating complex crystal structures. The accuracy of this approach has been tested by comparing the self-consistent-field (SCF) KKR-ASA-CPA calculations of Cu-Pd alloys with experimental results and previous SCF-KKR-CPA calculations.

• Research Organization: Lawrence Livermore National Lab., CA (United States)
• Sponsoring Organization: DOE; USDOE, Washington, DC (United States)
• DOE Contract Number: W-7405-ENG-48; AC03-76SF00098
• OSTI ID: 5436369
• Report Number(s): UCRL-JC-108753; CONF-911202--73; ON: DE92011525
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102 -- Metals & Alloys-- Structure & Phase Studies
665000* -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALLOYS
CALCULATION METHODS
COPPER ALLOYS
COPPER BASE ALLOYS
CRYSTAL STRUCTURE
DATA
INFORMATION
NUMERICAL DATA
ORDER PARAMETERS
PALLADIUM ALLOYS
PLATINUM METAL ALLOYS
SELF-CONSISTENT FIELD
THEORETICAL DATA