Theoretical prediction of the elastic properties of body-centered cubic Fe-Ni-Mg alloys under extreme conditions

K. Kádas Applied Materials Physics, Department of Materials Science and Engineering, The Royal Institute of Technology, Stockholm, SE-10044, Sweden; Research Institute for Solid State Physics and Optics, P.O. Box 49, Budapest, H-1525, Hungary; Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala, SE-751 20, SwedenCorrespondence[email protected]

R. Ahuja Applied Materials Physics, Department of Materials Science and Engineering, The Royal Institute of Technology, Stockholm, SE-10044, Sweden; Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala, SE-751 20, Sweden

B. Johansson Applied Materials Physics, Department of Materials Science and Engineering, The Royal Institute of Technology, Stockholm, SE-10044, Sweden; Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala, SE-751 20, Sweden

O. Eriksson Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala, SE-751 20, Sweden

L. Vitos Applied Materials Physics, Department of Materials Science and Engineering, The Royal Institute of Technology, Stockholm, SE-10044, Sweden; Research Institute for Solid State Physics and Optics, P.O. Box 49, Budapest, H-1525, Hungary; Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala, SE-751 20, Sweden

Abstract

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 Fe_0.85Ni_0.1Mg_0.05 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_0.85Ni_0.1Mg_0.05 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 Fe_0.85Ni_0.1Mg_0.05 are primarily due to Mg.

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Acknowledgments

The Kami Research Foundation, the Swedish Research Council, the Swedish Foundation for Strategic Research, the Swedish Foundation for International Cooperation in Research and Higher Education, and the Hungarian Scientific Research Fund (research project OTKA 84078) are thanked for financial support. O.E. and B.J. acknowledge support from the European Research Council. The calculations were performed on UPPMAX and HPC2N resources.

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Theoretical prediction of the elastic properties of body-centered cubic Fe-Ni-Mg alloys under extreme conditions

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Theoretical prediction of the elastic properties of body-centered cubic Fe-Ni-Mg alloys under extreme conditions

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