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Ab initio calculations of elastic properties of bcc Fe-Mg and Fe-Cr random alloys
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no 22, 224201- p.Article in journal (Refereed) Published
Abstract [en]

Using the ab initio exact muffin-tin orbitals method in combination with the coherent-potential approximation, we have calculated the elastic parameters of ferromagnetic Fe1-mMgm (0 < m < 0.1) and Fe1-cCrc (0 < c < 0.2) random alloys in the body-centered cubic (bcc) crystallographic phase. Results obtained for Fe1-cCrc demonstrate that the employed theoretical approach accurately describes the experimentally observed composition dependence of the polycrystalline elastic moduli of Fe-rich alloys encompassing maximum similar to 10% Cr. The elastic parameters of Fe-Cr alloys are found to exhibit anomalous composition dependence around 5% Cr. The immiscibility between Fe and Mg at ambient conditions is well reproduced by the present theory. The calculated lattice parameter for the Fe-Mg regular solid solution increases by similar to 1.95% when 10% Mg is introduced in Fe, which corresponds approximately to 11% decrease in the average alloy density, in perfect agreement with the experimental finding. At the same time, we find that all of the elastic parameters of bcc Fe-Mg alloys decrease almost linearly with increasing Mg content. The present results show a much stronger alloying effect for Mg on the elastic properties of alpha-Fe than that for Cr. Our results call for further experimental studies on the mechanical properties of the Fe-Mg system.

Place, publisher, year, edition, pages
2009. Vol. 79, no 22, 224201- p.
Keyword [en]
ab initio calculations, elastic moduli, ferromagnetic materials, iron alloys, lattice constants, linear muffin-tin orbital method, magnesium alloys, solubility
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-128376DOI: 10.1103/PhysRevB.79.224201ISI: 000267699300045OAI: oai:DiVA.org:uu-128376DiVA: diva2:331460
Available from: 2010-07-22 Created: 2010-07-20 Last updated: 2017-12-12Bibliographically approved

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Johansson, BörjeVitos, Levente

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