Magnetically induced crystal structure and phase stability in Fe1cCoc

I. A. Abrikosov, P. James, O. Eriksson, P. Söderlind, A. V. Ruban, H. L. Skriver, and B. Johansson
Phys. Rev. B 54, 3380 – Published 1 August 1996
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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 Fe-rich random alloys magnetism stabilizes the bcc phase relative to the close-packed fcc and hcp phases. Magnetism also favors the partially ordered α phase relative to the random bcc alloy. This unique relation between magnetism and phase stability for the Fe-Co alloys is analyzed by a spin-polarized canonical d-band model. © 1996 The American Physical Society.

  • Received 18 December 1995

DOI:https://doi.org/10.1103/PhysRevB.54.3380

©1996 American Physical Society

Authors & Affiliations

I. A. Abrikosov, P. James, and O. Eriksson

  • Condensed Matter Theory Group, Physics Department, Uppsala University, S-75121 Uppsala, Sweden

P. Söderlind

  • Lawrence Livermore National Laboratory, University of California, P.O. Box 808, Livermore, California 94550

A. V. Ruban and H. L. Skriver

  • Center for Atomic-scale Materials Physics and Physics Department, Technical University of Denmark, DK-2800 Lyngby, Denmark

B. Johansson

  • Condensed Matter Theory Group, Physics Department, Uppsala University, S-75121 Uppsala, Sweden

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Vol. 54, Iss. 5 — 1 August 1996

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