Ab initio study of antiphase boundaries and stacking faults in L12 and DO22 compounds

N. M. Rosengaard, Hans Lomholt Skriver

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Abstract

We have performed ab initio calculations of the energies of antiphase boundaries as well as complex and superlattice intrinsic stacking faults in nine intermetallic compounds observed in the face-centered-cubic L1(2) and DO22 structures. The calculations were performed by means of a Green's function technique based on the linear-muffin-tin-orbitals method within the tight-binding and atomic-sphere approximations.
Original languageEnglish
JournalPhysical Review B
Volume50
Issue number7
Pages (from-to)4848-4858
ISSN2469-9950
DOIs
Publication statusPublished - 1994

Bibliographical note

Copyright (1994) by the American Physical Society.

Keywords

  • ENERGIES
  • SINGLE-CRYSTALS
  • INTERFACES
  • ANOMALOUS YIELD BEHAVIOR
  • STABILITY
  • NI3V
  • ELEMENTAL METALS
  • ALLOYS
  • SURFACES
  • GREEN-FUNCTION

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