First Principles Theory of the hcp-fcc Phase Transition in Cobalt

Abstract Identifying the forces that drive a phase transition is always challenging. The hcp-fcc phase transition that occurs in cobalt at ~700 K has not yet been fully understood, although early theoretical studies have suggested that magnetism plays a main role in the stabilization of the fcc phas...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Raquel Lizárraga, Fan Pan, Lars Bergqvist, Erik Holmström, Zsolt Gercsi, Levente Vitos
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/4f607be56c81440b85a912dc2643d34e
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:4f607be56c81440b85a912dc2643d34e
record_format	dspace
spelling	oai:doaj.org-article:4f607be56c81440b85a912dc2643d34e2021-12-02T15:05:58ZFirst Principles Theory of the hcp-fcc Phase Transition in Cobalt10.1038/s41598-017-03877-52045-2322https://doaj.org/article/4f607be56c81440b85a912dc2643d34e2017-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-03877-5https://doaj.org/toc/2045-2322Abstract Identifying the forces that drive a phase transition is always challenging. The hcp-fcc phase transition that occurs in cobalt at ~700 K has not yet been fully understood, although early theoretical studies have suggested that magnetism plays a main role in the stabilization of the fcc phase at high temperatures. Here, we perform a first principles study of the free energies of these two phases, which we break into contributions arising from the vibration of the lattice, electronic and magnetic systems and volume expansion. Our analysis of the energy of the phases shows that magnetic effects alone cannot drive the fcc-hcp transition in Co and that the largest contribution to the stabilization of the fcc phase comes from the vibration of the ionic lattice. By including all the contributions to the free energy considered here we obtain a theoretical transition temperature of 825 K.Raquel LizárragaFan PanLars BergqvistErik HolmströmZsolt GercsiLevente VitosNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-8 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Raquel Lizárraga Fan Pan Lars Bergqvist Erik Holmström Zsolt Gercsi Levente Vitos First Principles Theory of the hcp-fcc Phase Transition in Cobalt
description	Abstract Identifying the forces that drive a phase transition is always challenging. The hcp-fcc phase transition that occurs in cobalt at ~700 K has not yet been fully understood, although early theoretical studies have suggested that magnetism plays a main role in the stabilization of the fcc phase at high temperatures. Here, we perform a first principles study of the free energies of these two phases, which we break into contributions arising from the vibration of the lattice, electronic and magnetic systems and volume expansion. Our analysis of the energy of the phases shows that magnetic effects alone cannot drive the fcc-hcp transition in Co and that the largest contribution to the stabilization of the fcc phase comes from the vibration of the ionic lattice. By including all the contributions to the free energy considered here we obtain a theoretical transition temperature of 825 K.
format	article
author	Raquel Lizárraga Fan Pan Lars Bergqvist Erik Holmström Zsolt Gercsi Levente Vitos
author_facet	Raquel Lizárraga Fan Pan Lars Bergqvist Erik Holmström Zsolt Gercsi Levente Vitos
author_sort	Raquel Lizárraga
title	First Principles Theory of the hcp-fcc Phase Transition in Cobalt
title_short	First Principles Theory of the hcp-fcc Phase Transition in Cobalt
title_full	First Principles Theory of the hcp-fcc Phase Transition in Cobalt
title_fullStr	First Principles Theory of the hcp-fcc Phase Transition in Cobalt
title_full_unstemmed	First Principles Theory of the hcp-fcc Phase Transition in Cobalt
title_sort	first principles theory of the hcp-fcc phase transition in cobalt
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/4f607be56c81440b85a912dc2643d34e
work_keys_str_mv	AT raquellizarraga firstprinciplestheoryofthehcpfccphasetransitionincobalt AT fanpan firstprinciplestheoryofthehcpfccphasetransitionincobalt AT larsbergqvist firstprinciplestheoryofthehcpfccphasetransitionincobalt AT erikholmstrom firstprinciplestheoryofthehcpfccphasetransitionincobalt AT zsoltgercsi firstprinciplestheoryofthehcpfccphasetransitionincobalt AT leventevitos firstprinciplestheoryofthehcpfccphasetransitionincobalt
_version_	1718388642851848192

First Principles Theory of the hcp-fcc Phase Transition in Cobalt

Ejemplares similares