Density-functional theory applied to phase transformations in transition-metal alloys
- 15 April 1983
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 27 (8), 5169-5172
- https://doi.org/10.1103/physrevb.27.5169
Abstract
A new theory of cluster expansions has been derived, which allows one, for the first time, to estimate the energy of a disordered system from first principles. The cluster variables are derived from a series of density-functional calculations on ordered compounds. The disordering temperatures calculated with this theory show the correct trends for binary alloys of transition metals, and are in excellent agreement with the experimental phase diagrams in most cases.
Keywords
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