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First Principles Theory of the hcp-fcc Phase Transition in Cobalt
Royal Inst Technol KTH, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden..
Royal Inst Technol KTH, Sch Informat & Commun Technol, Dept Mat & Nano Phys, Electrum 229, SE-16440 Kista, Sweden.;Royal Inst Technol KTH, Swedish E Sci Res Ctr, SE-10044 Stockholm, Sweden..
Royal Inst Technol KTH, Sch Informat & Commun Technol, Dept Mat & Nano Phys, Electrum 229, SE-16440 Kista, Sweden.;Royal Inst Technol KTH, Swedish E Sci Res Ctr, SE-10044 Stockholm, Sweden..
Sandvik Coromant R&D, SE-12680 Stockholm, Sweden..
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2017 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 7, article id 3778Article in journal (Refereed) Published
Abstract [en]

Identifying the forces that drive a phase transition is always challenging. The hcp-fcc phase transition that occurs in cobalt at similar to 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.

Place, publisher, year, edition, pages
NATURE PUBLISHING GROUP , 2017. Vol. 7, article id 3778
National Category
Physical Sciences
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URN: urn:nbn:se:uu:diva-330730DOI: 10.1038/s41598-017-03877-5ISI: 000403650300021PubMedID: 28630476OAI: oai:DiVA.org:uu-330730DiVA, id: diva2:1148174
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research VINNOVA
Available from: 2017-10-10 Created: 2017-10-10 Last updated: 2017-10-10Bibliographically approved

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