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

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 press...

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Autores:
Valencia, Karen
De Moya, Aldemar
Morard, Guillaume
Allan, Neil L.
Pinilla, Carlos
Tipo de recurso:
Article of journal
Fecha de publicación:
2022
Institución:
Corporación Universidad de la Costa
Repositorio:
REDICUC - Repositorio CUC
Idioma:
eng
OAI Identifier:
oai:repositorio.cuc.edu.co:11323/9279
Acceso en línea:
https://hdl.handle.net/11323/9279
https://doi.org/10.2138/am-2021-7268
https://repositorio.cuc.edu.co/
Palabra clave:
Fe3S
First-principles calculations
High pressure
Thermodynamic properties
Rights
embargoedAccess
License
© 2022 Mineralogical Society of America
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dc.title.eng.fl_str_mv Ab initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure: implications for planetary cores
title Ab initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure: implications for planetary cores
spellingShingle Ab initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure: implications for planetary cores
Fe3S
First-principles calculations
High pressure
Thermodynamic properties
title_short Ab initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure: implications for planetary cores
title_full Ab initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure: implications for planetary cores
title_fullStr Ab initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure: implications for planetary cores
title_full_unstemmed Ab initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure: implications for planetary cores
title_sort Ab initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure: implications for planetary cores
dc.creator.fl_str_mv Valencia, Karen
De Moya, Aldemar
Morard, Guillaume
Allan, Neil L.
Pinilla, Carlos
dc.contributor.author.spa.fl_str_mv Valencia, Karen
De Moya, Aldemar
Morard, Guillaume
Allan, Neil L.
Pinilla, Carlos
dc.subject.proposal.eng.fl_str_mv Fe3S
First-principles calculations
High pressure
Thermodynamic properties
topic Fe3S
First-principles calculations
High pressure
Thermodynamic properties
description 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.
publishDate 2022
dc.date.accessioned.none.fl_str_mv 2022-06-22T13:09:54Z
dc.date.available.none.fl_str_mv 2022-06-22T13:09:54Z
2023
dc.date.issued.none.fl_str_mv 2022
dc.type.spa.fl_str_mv Artículo de revista
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dc.identifier.issn.spa.fl_str_mv 0003-004X
dc.identifier.uri.spa.fl_str_mv https://hdl.handle.net/11323/9279
dc.identifier.url.spa.fl_str_mv https://doi.org/10.2138/am-2021-7268
dc.identifier.doi.spa.fl_str_mv 10.2138/am-2021-7268
dc.identifier.eissn.spa.fl_str_mv 1945-3027
dc.identifier.instname.spa.fl_str_mv Corporación Universidad de la Costa
dc.identifier.reponame.spa.fl_str_mv REDICUC - Repositorio CUC
dc.identifier.repourl.spa.fl_str_mv https://repositorio.cuc.edu.co/
identifier_str_mv 0003-004X
10.2138/am-2021-7268
1945-3027
Corporación Universidad de la Costa
REDICUC - Repositorio CUC
url https://hdl.handle.net/11323/9279
https://doi.org/10.2138/am-2021-7268
https://repositorio.cuc.edu.co/
dc.language.iso.none.fl_str_mv eng
language eng
dc.relation.ispartofjournal.spa.fl_str_mv American Mineralogist
dc.relation.citationendpage.spa.fl_str_mv 256
dc.relation.citationstartpage.spa.fl_str_mv 248
dc.relation.citationissue.spa.fl_str_mv 2
dc.relation.citationvolume.spa.fl_str_mv 107
dc.rights.spa.fl_str_mv © 2022 Mineralogical Society of America
Atribución 4.0 Internacional (CC BY 4.0)
dc.rights.uri.spa.fl_str_mv https://creativecommons.org/licenses/by/4.0/
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rights_invalid_str_mv © 2022 Mineralogical Society of America
Atribución 4.0 Internacional (CC BY 4.0)
https://creativecommons.org/licenses/by/4.0/
http://purl.org/coar/access_right/c_f1cf
eu_rights_str_mv embargoedAccess
dc.format.extent.spa.fl_str_mv 1 página
dc.format.mimetype.spa.fl_str_mv application/pdf
dc.publisher.spa.fl_str_mv Walter de Gruyter GmbH
dc.publisher.place.spa.fl_str_mv United States
institution Corporación Universidad de la Costa
dc.source.url.spa.fl_str_mv https://pubs.geoscienceworld.org/msa/ammin/article-abstract/107/2/248/610918/Ab-initio-study-of-structural-elastic-and
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spelling Valencia, KarenDe Moya, AldemarMorard, GuillaumeAllan, Neil L.Pinilla, Carlos2022-06-22T13:09:54Z20232022-06-22T13:09:54Z20220003-004Xhttps://hdl.handle.net/11323/9279https://doi.org/10.2138/am-2021-726810.2138/am-2021-72681945-3027Corporación Universidad de la CostaREDICUC - Repositorio CUChttps://repositorio.cuc.edu.co/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. 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