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Stability of B2-type FeS at Earth's inner core pressures
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0001-7531-3210
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2016 (English)In: Geophysical Research Letters, ISSN 0094-8276, E-ISSN 1944-8007, Vol. 43, no 16, 8435-8440 p.Article in journal (Refereed) Published
Abstract [en]

Using density functional theory, we investigated how substituting sulfur atoms for iron atoms affects the structure and energy of the body centered cubic and hexagonal close-packed iron phases at 350 GPa and at 0 K. We conclude that formation of random (Fe,S) solid solutions is energetically favorable in all intermediate compositions, although the random low-symmetry substitutions cause structural distortion. The (Fe,S) solid solution is nearly as favorable as the mechanical mixture of Fe-hcp and FeS-B2. This finding, in combination with dynamical stability, defines the B2 structure as a strong candidate for the sulfur-bearing phase of the Earth's inner core.

Place, publisher, year, edition, pages
Blackwell Publishing, 2016. Vol. 43, no 16, 8435-8440 p.
Keyword [en]
density functional theory, Earth's inner core, FeS, iron, sulfur, Crystal structure, Solid solutions, Stability, B2 structures, Body-centered cubic, Dynamical stability, Earth's inner cores, Hexagonal close-packed irons, Mechanical mixtures, Structural distortions, Sulfur atoms, Density functional theory
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URN: urn:nbn:se:kth:diva-194927DOI: 10.1002/2016GL069374ISI: 000384443800013ScopusID: 2-s2.0-84983315352OAI: diva2:1050610

QC 20161129

Available from: 2016-11-29 Created: 2016-11-01 Last updated: 2016-11-29Bibliographically approved

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Belonoshko, Anatoly
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