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...
- 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
id |
RCUC2_c8c725b8a2e2de138d7010d33ae0b7f1 |
---|---|
oai_identifier_str |
oai:repositorio.cuc.edu.co:11323/9279 |
network_acronym_str |
RCUC2 |
network_name_str |
REDICUC - Repositorio CUC |
repository_id_str |
|
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 |
dc.type.coar.fl_str_mv |
http://purl.org/coar/resource_type/c_2df8fbb1 |
dc.type.coarversion.fl_str_mv |
http://purl.org/coar/version/c_b1a7d7d4d402bcce |
dc.type.coar.spa.fl_str_mv |
http://purl.org/coar/resource_type/c_6501 |
dc.type.content.spa.fl_str_mv |
Text |
dc.type.driver.spa.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.redcol.spa.fl_str_mv |
http://purl.org/redcol/resource_type/ART |
format |
http://purl.org/coar/resource_type/c_6501 |
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/ |
dc.rights.accessrights.spa.fl_str_mv |
info:eu-repo/semantics/embargoedAccess |
dc.rights.coar.spa.fl_str_mv |
http://purl.org/coar/access_right/c_f1cf |
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 |
bitstream.url.fl_str_mv |
https://repositorio.cuc.edu.co/bitstreams/b2a5c408-2025-4e13-8a01-e02a3cb1ac72/download https://repositorio.cuc.edu.co/bitstreams/48fff263-8bd2-4276-a78b-f3c8c6be570b/download https://repositorio.cuc.edu.co/bitstreams/7df1cc13-2af1-468b-a0a1-9be82b926ead/download https://repositorio.cuc.edu.co/bitstreams/24b11fa0-5d5f-4be0-b6f2-4fc604579459/download |
bitstream.checksum.fl_str_mv |
cad8980be490b93eaf2e8bfa9ba55705 e30e9215131d99561d40d6b0abbe9bad f08631afabeaab455a5b3b72fdabb819 1d4a63c3f69bb9a968cd95f120a52e95 |
bitstream.checksumAlgorithm.fl_str_mv |
MD5 MD5 MD5 MD5 |
repository.name.fl_str_mv |
Repositorio de la Universidad de la Costa CUC |
repository.mail.fl_str_mv |
repdigital@cuc.edu.co |
_version_ |
1811760787865206784 |
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. Possible consequences for the core-mantle boundary of Mars are also discussed.1 páginaapplication/pdfengWalter de Gruyter GmbHUnited States© 2022 Mineralogical Society of AmericaAtribución 4.0 Internacional (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/embargoedAccesshttp://purl.org/coar/access_right/c_f1cfAb initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure: implications for planetary coresArtículo de revistahttp://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1Textinfo:eu-repo/semantics/articlehttp://purl.org/redcol/resource_type/ARThttp://purl.org/coar/version/c_b1a7d7d4d402bccehttps://pubs.geoscienceworld.org/msa/ammin/article-abstract/107/2/248/610918/Ab-initio-study-of-structural-elastic-andAmerican Mineralogist2562482107Fe3SFirst-principles calculationsHigh pressureThermodynamic propertiesPublicationORIGINALAb initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure.pdfAb initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure.pdfapplication/pdf67920https://repositorio.cuc.edu.co/bitstreams/b2a5c408-2025-4e13-8a01-e02a3cb1ac72/downloadcad8980be490b93eaf2e8bfa9ba55705MD51LICENSElicense.txtlicense.txttext/plain; charset=utf-83196https://repositorio.cuc.edu.co/bitstreams/48fff263-8bd2-4276-a78b-f3c8c6be570b/downloade30e9215131d99561d40d6b0abbe9badMD52TEXTAb initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure.pdf.txtAb initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure.pdf.txttext/plain1571https://repositorio.cuc.edu.co/bitstreams/7df1cc13-2af1-468b-a0a1-9be82b926ead/downloadf08631afabeaab455a5b3b72fdabb819MD53THUMBNAILAb initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure.pdf.jpgAb initio study of structural, elastic and thermodynamic properties of Fe3S at high pressure.pdf.jpgimage/jpeg14022https://repositorio.cuc.edu.co/bitstreams/24b11fa0-5d5f-4be0-b6f2-4fc604579459/download1d4a63c3f69bb9a968cd95f120a52e95MD5411323/9279oai:repositorio.cuc.edu.co:11323/92792024-09-17 11:09:22.788https://creativecommons.org/licenses/by/4.0/© 2022 Mineralogical Society of Americaopen.accesshttps://repositorio.cuc.edu.coRepositorio de la Universidad de la Costa CUCrepdigital@cuc.edu.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 |