Self-consistent-field KKR-CPA calculations in the atomic-sphere approximations
Technical Report
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OSTI ID:10137974
- Lawrence Livermore National Lab., CA (United States)
- California Univ., Berkeley, CA (United States). Dept. of Materials Science and Mineral Engineering
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, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-48; AC03-76SF00098
- OSTI ID:
- 10137974
- Report Number(s):
- UCRL-JC--108753; CONF-911202--73; ON: DE92011525
- Country of Publication:
- United States
- Language:
- English
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Mon Dec 02 23:00:00 EST 1991
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Fri Dec 30 23:00:00 EST 1994
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OSTI ID:72398