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Ab initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure: Implications for planetary cores

  • Karen Valencia , Aldemar De Moya , Guillaume Morard , Neil L. Allan and Carlos Pinilla ORCID logo
Published/Copyright: January 26, 2022
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American Mineralogist
From the journal American Mineralogist Volume 107 Issue 2

Abstract

Using density functional theory electronic structure calculations, the equation of state, thermodynamic and elastic properties, and sound wave velocities of Fe3S at pressures up to 250 GPa have been determined. Fe3S is found to be ferromagnetic at ambient conditions but becomes non-magnetic at pressures above 50 GPa. This magnetic transition changes the c/a ratio leading to more isotropic compressibility, and discontinuities in elastic constants and isotropic sound velocities. Thermal expansion, heat capacity, and Grüneisen parameters are calculated at high pressures and elevated temperatures using the quasiharmonic approximation. We estimate Fe-Fe and Fe-S force constants, which vary with Fe environment, as well as the 56Fe/54Fe equilibrium reduced partition function in Fe3S and compare these results with recently reported experimental values. Finally, our calculations under the conditions of the Earth’s inner core allow us to estimate a S content of 2.7 wt% S, assuming the only components of the inner core are Fe and Fe3S, a linear variation of elastic properties between end-members Fe and Fe3S, and that Fe3S is kinetically stable. Possible consequences for the core-mantle boundary of Mars are also discussed.

Keywords: Fe3S; first-principles calculations; high pressure; thermodynamic properties

Acknowledgments and Funding

This work was performed using Granado-HPC from the Universidad del Norte and SCARF from the STFC of the U.K. We acknowledge funding from COLCIENCIAS and ECOSNORD through research Grant No. 2015-710-51568 (Contract No. 023-2016) and Grant No. FP44842-143-2017, respectively.

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Received: 2019-08-21
Accepted: 2021-02-10
Published Online: 2022-01-26
Published in Print: 2022-02-23

© 2022 Mineralogical Society of America

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https://doi.org/10.2138/am-2021-7268
Keywords for this article
Fe3S; first-principles calculations; high pressure; thermodynamic properties

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  3. Multi-stage magma evolution recorded by apatite and zircon of adakite-like rocks: A case study from the Shatanjiao intrusion, Tongling region, Eastern China
  4. The physical and chemical evolution of magmatic fluids in near-solidus silicic magma reservoirs: Implications for the formation of pegmatites
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  7. Peralkalinity in peraluminous granitic pegmatites. I. Evidence from whewellite and hydrogen carbonate in fluid inclusions
  8. Peralkalinity in peraluminous granitic pegmatites. II. Evidence from experiments on carbonate formation in spodumene-bearing assemblages
  9. Ab initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure: Implications for planetary cores
  10. Removal of barite from zircon using an aqueous solution of diethylenetriaminepentaacetic acid and potassium carbonate
  11. Improving grain size analysis using computer vision techniques and implications for grain growth kinetics
  12. Crystal chemistry of arsenian pyrites: A Raman spectroscopic study
  13. Formation of the Maoniuping giant REE deposit: Constraints from mineralogy and in situ bastnäsite U-Pb geochronology
  14. Amphibole as a witness of chromitite formation and fluid metasomatism in ophiolites
  15. Ferro-papikeite, ideally NaFe2 2+(Fe32+Al2)(Si5Al3)O22(OH)2, a new orthorhombic amphibole from Nordmark (Western Bergslagen), Sweden: Description and crystal structure
  16. Letter
  17. HP-PdF2-type FeCl2 as a potential Cl-carrier in the deep Earth
  18. New Mineral Names: Alteration Products
  19. American Mineralogist thanks the 2021 reviewers
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