Simple model of stacking-fault energies

Kurt Stokbro, Lærke Wedel Jacobsen

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Abstract

A simple model for the energetics of stacking faults in fcc metals is constructed. The model contains third-nearest-neighbor pairwise interactions and a term involving the fourth moment of the electronic density of states. The model is in excellent agreement with recently published local-density calculations of stacking-fault energies, and gives a simple way of understanding the calculated energy contributions from the different atomic layers in the stacking-fault region. The two parameters in the model describe the relative energy contributions of the s and d electrons in the noble and transition metals, and thereby explain the pronounced differences in energetics in these two classes of metals. The model is discussed in the framework of the effective-medium theory where it is possible to find a functional form for the pair potential and relate the contribution associated with the fourth moment of the density of states with the so-called electron correction energy.
Original languageEnglish
JournalPhysical Review B
Volume47
Issue number9
Pages (from-to)4916-4921
ISSN2469-9950
DOIs
Publication statusPublished - 1993

Bibliographical note

Copyright (1993) by the American Physical Society.

Keywords

  • SURFACE
  • TRANSITION-METALS

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