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

Conference · Tue Dec 03 00:00:00 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: USDOE; 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
• Resource Relation: Conference: Annual fall meeting of the Materials Research Society, Boston, MA (United States), 2-6 Dec 1991
• Country of Publication: United States
• Language: English

Related Subjects

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