Magnetism and stability interplay: Correlations in simple BCC-based Fe intermetallic compounds

In this work, we present an ab initio study of a large set of simple, highly symmetrical ordered Fe-compounds (superlattices of the body-centered cubic structure, BCC), in order to analyze the role of the magnetism in the phase stability of these compounds. Our results, confirm that ferromagnetism a...

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Bibliographic Details
Published in:Journal of alloys and compounds 2016-12, Vol.688, p.337-341
Main Authors: Schön, Cláudio G., Gil Rebaza, Arles V., Fernández, Victoria I., Eleno, Luiz T.F., Gonzales-Ormeño, Pablo G., Errico, Leonardo A., Petrilli, Helena M.
Format: Article
Language:English
Subjects:
Body-centered cubic lattice
Enthalpy of formation
Ferromagnetism
First principles
Phase equilibria
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Summary:In this work, we present an ab initio study of a large set of simple, highly symmetrical ordered Fe-compounds (superlattices of the body-centered cubic structure, BCC), in order to analyze the role of the magnetism in the phase stability of these compounds. Our results, confirm that ferromagnetism and compound stability can be related. That is, the highest magnetic moments are observed for the least stable compounds. We also show that compounds have qualitatively different behavior as regards stability, according to whether their nature is ferromagnetic or non-magnetic. •Magnetic compounds, higher total magnetic moment implies lower stability.•Non-magnetic compounds, stability decreases with increasing atom size misfit.•Local iron moment does not correlate with the formation enthalpy.•Iron magnetic moment is defined by the nearest neighborhood.•The role of thermodynamics reference states has been rediscussed.
ISSN:0925-8388
1873-4669
DOI:10.1016/j.jallcom.2016.07.205