Density-functional theory for random alloys: Total energy within the coherent-potential approximation
Journal Article
·
· Phys. Rev. Lett.; (United States)
A density-functional--based theory is developed for calculation of the total energy and pressure of random substitutional alloys within the Korringa-Kohn-Rostoker coherent-potential approximation. The theory is used to calculate the concentration variation of the equilibrium lattice spacing of ..cap alpha..-phase Cu/sub c/Zn/sub 1-c/ alloys. We find, in agreement with experiment, that the variation is almost linear and that it deviates from Vegard's rule.
- Research Organization:
- Department of Physics, University of Cincinnati, Cincinnati, Ohio 45221
- DOE Contract Number:
- AC05-84OR21400
- OSTI ID:
- 5755987
- Journal Information:
- Phys. Rev. Lett.; (United States), Journal Name: Phys. Rev. Lett.; (United States) Vol. 56:19; ISSN PRLTA
- Country of Publication:
- United States
- Language:
- English
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