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Theoretical prediction of the elastic properties of body-centered cubic Fe-Ni-Mg alloys under extreme conditions
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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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
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-174214DOI: 10.1080/14786435.2011.634859ISI: 000302465700007OAI: oai:DiVA.org:uu-174214DiVA: diva2:526662
Available from: 2012-05-14 Created: 2012-05-14 Last updated: 2017-12-07Bibliographically approved

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Kadas, KrisztinaAhuja, RajeevJohansson, BörjeEriksson, OlleVitos, Levente

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