ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


First-principles study of the interplay between magnetism and phase equilibria in Fe-Co alloys

A. Diaz-Ortiz, R. Drautz, M. Fähnle, H. Dosch.

Journal of Magnetism and Magnetic Materials, 272, 780-782, (2004)

The effect of magnetism on the ground state structures has been investigated by means of first-principles, density-functional calculations. In addition to the experimentally observed CsCl-type ground-state structure for FeCo stoichiometric alloys, our spin-polarized calculations predict several new ordered structures for iron-rich alloys. In particular, our results show that Fe3Co alloys are energetically stable for a number of ordered structures. (C) 2004 Elsevier B.V. All rights reserved.

Keyword(s): Iron alloys; First-principles calculations; Magnetism
DOI: 10.1016/j.jmmm.2003.12.1138
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