Magnetically induced crystal structure and phase stability in Fe1-cCoc

I.A. Abrikosov, P. James, O. Eriksson, P. Söderlind, Andrei Ruban, Hans Lomholt Skriver, B. Johansson

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Abstract

We present an ab initio determination of the crystallographic phase stability of Fe-Co alloys as a function of concentration, using the coherent potential approximation. A bcc --> hcp phase transition is found at a concentration of 85 at.% of Co, in good agreement with the experimental phase diagram. We demonstrate that for the Pe-rich random alloys magnetism-stabilizes the bce phase relative to the close-packed fee and hcp phases. Magnetism also favors the partially ordered alpha' phase relative to the random bce alloy. This unique relation between magnetism and phase stability for the Fe-Co alloys is analyzed by a spin-polarized canonical d-band model.
Original languageEnglish
JournalPhysical Review B
Volume54
Issue number5
Pages (from-to)3380-3384
ISSN2469-9950
DOIs
Publication statusPublished - 1996

Bibliographical note

Copyright (1996) American Physical Society.

Keywords

  • ELECTRONIC-STRUCTURE
  • INSTABILITIES
  • TRANSITION-METALS
  • DENSITY
  • GENERALIZED GRADIENT APPROXIMATION
  • GROUND-STATE PROPERTIES
  • ALLOYS
  • BAND THEORY
  • IRON
  • FE-CO

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