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 -phase alloys. We find, in agreement with experiment, that the variation is almost linear and that it deviates from Vegard's rule.
- Received 6 December 1985
DOI:https://doi.org/10.1103/PhysRevLett.56.2088
©1986 American Physical Society