Stability of B2-type FeS at Earth's inner core pressures
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
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.
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
IdentifiersURN: urn:nbn:se:kth:diva-194927DOI: 10.1002/2016GL069374ISI: 000384443800013ScopusID: 2-s2.0-84983315352OAI: oai:DiVA.org:kth-194927DiVA: diva2:1050610
QC 201611292016-11-292016-11-012016-11-29Bibliographically approved