First-principles calculation of stacking-fault energies in substitutionally disordered alloys

Journal Article · Mon Jun 15 00:00:00 EDT 1992 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.45.14392· OSTI ID:7203326

MacLaren, J M ^[1]; Gonis, A ^[2]; Schadler, G ^[3]

---

1. Department of Physics, Tulane University, New Orleans, Louisiana 70118 (United States)
2. Department of Chemistry and Materials Science, Lawrence Livermore National Laboratory, Livermore, California 94550 (United States)
3. Laboratorium Fuer Festkoerperphysik, Eidgenoessische Technische Hochschule, Zuerich (Switzerland)

A generalization of the coherent-potential approximation to two-dimensional defects in substitutionally disordered alloys, based on the layer Korringa-Kohn-Rostoker method, is presented. We illustrate the method with {ital ab} {ital initio}, self-consistent total-energy calculations implemented within the muffin-tin approximation of intrinsic stacking-fault energies in various Cu{sub 1{minus}{ital x}}Zn{sub {ital x}} alloys ({ital x}=0,0.1,0.2, and 0.3). Excellent agreement is found between calculated fault energies and experimentally determined values.

• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 7203326
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 45:24; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ALLOYS
COPPER ALLOYS
COPPER BASE ALLOYS
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
MUFFIN-TIN POTENTIAL
POTENTIALS
STACKING FAULTS
STOICHIOMETRY
ZINC ALLOYS