Calculated stacking-fault energies of elemental metals

N. M. Rosengaard, Hans Lomholt Skriver

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Abstract

We have performed ab initio calculations of twin, intrinsic, and extrinsic face-centered-cubic stacking faults for all the 3d, 4d, and 5d transition metals by means of a Green's-function technique, based on the linear-muffin-tin-orbitals method within the tight-binding and atomic-sphere approximations. The results are in excellent agreement with recent layer Korringa-Kohn-Rostoker Green's-function calculations where stacking-fault energies for Ni, Cu, Rh, Pd, Ag, Ir, and Au were found by means of the the so-called force theorem. We find that the self-consistent fault energies for all the metals in the three transition series vary with atomic number essentially as the calculated structural energy differences between the face-centered-cubic and the hexagonal-close-packed phases. In addition we find that the simple relationships between the different types of fault energies predicted by models based on the local atomic coordination are obeyed to a high degree of accuracy.
Original languageEnglish
JournalPhysical Review B
Volume47
Issue number19
Pages (from-to)12865-12873
ISSN2469-9950
DOIs
Publication statusPublished - 1993

Bibliographical note

Copyright (1993) by the American Physical Society.

Keywords

  • SURFACE
  • DENSITY
  • INTERFACES
  • WEAK-BEAM TECHNIQUE
  • GREEN-FUNCTION
  • ELECTRONIC-STRUCTURE CALCULATIONS

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