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Theoretical prediction of the elastic properties of body-centered cubic Fe-Ni-Mg alloys under extreme conditions
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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2012 (English)In: Philosophical Magazine, ISSN 1478-6435, E-ISSN 1478-6443, Vol. 92, no 7, 888-898 p.Article in journal (Refereed) Published
Abstract [en]

Using density functional theory formulated within the framework of the exact muffin-tin orbital method, we investigate the elastic properties of the body-centered cubic Fe0.85Ni0.1Mg0.05 alloy in the conditions at the Earth's inner core. We demonstrate that in this system, the chemical stabilization effect of Mg is significantly larger than that of Ni. We show that the elastic properties of Fe(0.85)Ni(0.1)Mg(0.0)5 are in good agreement with those of the Earth's inner core, as given by seismic observations. We find that the excellent mechanical properties of Fe0.85Ni0.1Mg0.05 are primarily due to Mg.

Place, publisher, year, edition, pages
2012. Vol. 92, no 7, 888-898 p.
Keyword [en]
Fe alloys, elasticity, dynamical stability, ab initio
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-94074DOI: 10.1080/14786435.2011.634859ISI: 000302465700007Scopus ID: 2-s2.0-84858055751OAI: oai:DiVA.org:kth-94074DiVA: diva2:525605
Funder
Swedish Research Council
Note
QC 20120508Available from: 2012-05-08 Created: 2012-05-07 Last updated: 2017-12-07Bibliographically approved

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Vitos, Levente

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Kádas, KrisztinaAhuja, RajeevJohansson, BörjeVitos, Levente
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