Self-consistent electronic structure of. cap alpha. -phase Hume-Rothery electron compound alloys Cu/sub c/Zn/sub 1-c/, Cu/sub c/Ga/sub 1-c/, and Cu/sub c/Ge/sub 1-c/
We have performed charge self-consistent electronic structure calculations for the ..cap alpha..-phase Hume-Rothery electron compound alloys Cu/sub c/Zn/sub 1-c/, Cu/sub c/Ga/sub 1-c/, and Cu/sub c/Ge/sub 1-c/ having electron to atom ratios 1:1, 1:2, and 1:3 for each alloy series. The calculations are based on the self-consistent-field Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA). We show results for the densities of states and Fermi surface of these alloys; the behavior of these quantities is quite different from that predicted on the basis of the rigid band model. We also show results for the ground state properties of the Cu/sub c/Zn/sub 1-c/ alloys that were obtained on the basis of a recent generalization of the density functional theory to random alloys. The theory provides a basis for understanding the concentration variation of the lattice parameter (Vegards' Law) of Cu/sub c/Zn/sub 1-c/ alloys at the microscopic quantum mechanical level.
- Research Organization:
- Oak Ridge National Lab., TN (USA); Los Alamos National Lab., NM (USA); Tennessee Univ., Knoxville (USA); Cincinnati Univ., OH (USA); Bristol Univ. (UK)
- DOE Contract Number:
- AC05-84OR21400
- OSTI ID:
- 5276463
- Report Number(s):
- CONF-850211-13; ON: DE85016481
- Resource Relation:
- Conference: 114. AIME annual meeting (includes Society of Mining Engineers), New York, NY, USA, 24 Feb 1985; Other Information: Portions of this document are illegible in microfiche products
- Country of Publication:
- United States
- Language:
- English
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