Total-energy and pressure calculations for random substitutional alloys

Journal Article · Tue May 15 00:00:00 EDT 1990 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.41.9701· OSTI ID:7061247

Johnson, D D ^[1]; Nicholson, D M ^[2]; Pinski, F J ^[3]; Gyoerffy, B L ^[4]; Stocks, G M ^[2]

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1. Sandia National Laboratories, P.O. Box 969, Livermore, California 94551-0969 (USA)
2. Metals and Ceramics Division, Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, TN (USA)
3. Department of Physics, University of Cincinnati, Cincinnati, OH (USA)
4. H. H. Wills Physics Laboratory, University of Bristol, Tyndall Avenue, Royal Fort, Bristol BS81TL (United Kingdom)

We present the details and the derivation of density-functional-based expressions for the total energy and pressure for random substitutional alloys (RSA) using the Korringa-Kohn-Rostoker Green's-function approach in combination with the coherent-potential approximation (CPA) to treat the configurational averaging. This includes algebraic cancellation of various electronic core contributions to the total energy and pressure, as in ordered-solid muffin-tin-potential calculations. Thus, within the CPA, total-energy and pressure calculations for RSA have the same foundation and have been found to have the same accuracy as those obtained in similar calculations for ordered solids. Results of our calculations for the impurity formation energy, and for the bulk moduli, the lattice parameters, and the energy of mixing as a function of concentration in fcc Cu{sub {ital c}}Zn{sub 1{minus}{ital c}} alloys show that this generalized density-functional theory will be useful in studying alloy phase stability.

• DOE Contract Number: AC05-84OR21400
• OSTI ID: 7061247
• Journal Information: Physical Review, B: Condensed Matter; (USA), Vol. 41:14; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ZINC ALLOYS
ENERGY DENSITY
COPPER ADDITIONS
CRYSTAL-PHASE TRANSFORMATIONS
FCC LATTICES
GREEN FUNCTION
LATTICE PARAMETERS
PRESSURE DEPENDENCE
STRAINS
ALLOYS
COPPER ALLOYS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
FUNCTIONS
PHASE TRANSFORMATIONS
360104* - Metals & Alloys- Physical Properties