Density-functional theory for random alloys: Total energy within the coherent-potential approximation
Abstract
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.
- Authors:
- Publication Date:
- Research Org.:
- Department of Physics, University of Cincinnati, Cincinnati, Ohio 45221
- OSTI Identifier:
- 5755987
- DOE Contract Number:
- AC05-84OR21400
- Resource Type:
- Journal Article
- Journal Name:
- Phys. Rev. Lett.; (United States)
- Additional Journal Information:
- Journal Volume: 56:19
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; ALLOYS; ENERGY; COPPER ALLOYS; ZINC ALLOYS; 360104* - Metals & Alloys- Physical Properties
Citation Formats
Johnson, D D, Nicholson, D M, Pinski, F J, Gyorffy, B L, and Stocks, G M. Density-functional theory for random alloys: Total energy within the coherent-potential approximation. United States: N. p., 1986.
Web. doi:10.1103/PhysRevLett.56.2088.
Johnson, D D, Nicholson, D M, Pinski, F J, Gyorffy, B L, & Stocks, G M. Density-functional theory for random alloys: Total energy within the coherent-potential approximation. United States. https://doi.org/10.1103/PhysRevLett.56.2088
Johnson, D D, Nicholson, D M, Pinski, F J, Gyorffy, B L, and Stocks, G M. 1986.
"Density-functional theory for random alloys: Total energy within the coherent-potential approximation". United States. https://doi.org/10.1103/PhysRevLett.56.2088.
@article{osti_5755987,
title = {Density-functional theory for random alloys: Total energy within the coherent-potential approximation},
author = {Johnson, D D and Nicholson, D M and Pinski, F J and Gyorffy, B L and Stocks, G M},
abstractNote = {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.},
doi = {10.1103/PhysRevLett.56.2088},
url = {https://www.osti.gov/biblio/5755987},
journal = {Phys. Rev. Lett.; (United States)},
number = ,
volume = 56:19,
place = {United States},
year = {Mon May 12 00:00:00 EDT 1986},
month = {Mon May 12 00:00:00 EDT 1986}
}
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