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Configurational thermodynamics of Fe-Ni alloys at Earths core conditions
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-7563-1494
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Royal Institute Technology KTH.
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2011 (English)In: Earth and Planetary Science Letters, ISSN 0012-821X, E-ISSN 1385-013X, Vol. 308, no 1-2, 90-96 p.Article in journal (Refereed) Published
Abstract [en]

By means of ab-initio calculations, we perform an analysis of the configurational thermodynamics, effects of disorder, and structural energy differences in Fe-Ni alloys at the pressure and temperature conditions of the Earths core. We show from ab-initio calculations that the ordering energies of fcc and hcp-structured Fe-Ni solid solutions at these conditions depend sensitively on the alloy configuration, i.e., on the degree of chemical disorder, and are on a scale comparable with the structural energy differences. From configurational thermodynamic simulations we find that a distribution of Fe and Ni atoms in the solutions should be very close to completely disordered at these conditions. Using this model of the Fe-Ni system, we have calculated the fcc-hcp structural free energy difference in a wide pressure-temperature range of 120-360 GPa and 1000-6600K. Our calculations show that alloying of Fe with Ni below 3000 K favours stabilisation of the fcc phase over the hcp, in agreement with experiments. However, above 3000 K the effect is reversed, and at conditions corresponding to those of the Earths inner core, Ni acts as an agent to stabilise the hcp phase.

Place, publisher, year, edition, pages
Elsevier , 2011. Vol. 308, no 1-2, 90-96 p.
Keyword [en]
Earths inner core, Fe-Ni alloy, ab-initio calculations, crystal structure
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-70218DOI: 10.1016/j.epsl.2011.05.035ISI: 000293486100009OAI: oai:DiVA.org:liu-70218DiVA: diva2:437000
Note
Original Publication: Marcus Ekholm, Arkady Mikhaylushkin, Sergey Simak, B Johansson and Igor Abrikosov, Configurational thermodynamics of Fe-Ni alloys at Earths core conditions, 2011, Earth and Planetary Science Letters, (308), 1-2, 90-96. http://dx.doi.org/10.1016/j.epsl.2011.05.035 Copyright: Elsevier http://www.elsevier.com/Available from: 2011-08-26 Created: 2011-08-26 Last updated: 2017-12-08Bibliographically approved
In thesis
1. Theoretical Descriptions of Complex Magnetism in Transition Metals and Their Alloys
Open this publication in new window or tab >>Theoretical Descriptions of Complex Magnetism in Transition Metals and Their Alloys
2012 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis, various methods for studying solids by simulations of quantummechanical equations, have been applied to transition metals and their alloys. Transition metals such as Fe, Ni, and Mn, are not only cornerstones in modern technology, but also key components in the very fabric of the Earth interior. Such systems show highly complex magnetic properties. As shown within this thesis, to understand and predict their properties from a microscopic level, is still a highly demanding task for the the quantum theory of solids. This is especially crucial at elevated temperature and pressure.

It is found that the magnetic degrees of freedom are inseparable from the structural, elastic and chemical properties of such alloy systems. This requires theoretical descriptions capable of handling this interplay. Such schemes are discussed and demonstrated.

Furthermore, the importance of the description of Coulomb correlation effects is demonstrated by DFT calculations and also by going beyond the one-electron description by the LDA+DMFT method.

It is also shown how magnetic interactions in the half-metallic compound NiMnSb can be manipulated by alloying. The stability of these alloys is  also evaluated in calculations, and verified by experimental synthesis at ambient conditions.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2012. 130 p.
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1452
National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-78781 (URN)978-91-7519-885-9 (ISBN)
Public defence
2012-06-14, Planck, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 13:15 (English)
Opponent
Supervisors
Available from: 2012-06-20 Created: 2012-06-20 Last updated: 2015-08-19Bibliographically approved

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