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
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© 2022 Mineralogical Society of America