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Thermodynamic re-assessment of the Co-Cr system supported by first-principles calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Computational Thermodynamics.ORCID iD: 0000-0002-8493-9802
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Computational Thermodynamics.ORCID iD: 0000-0002-9920-5393
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Computational Thermodynamics.ORCID iD: 0000-0001-5031-919X
2016 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 52, 1-7 p.Article in journal (Refereed) PublishedText
Abstract [en]

The phase equilibria and thermochemical properties of the Co-Cr system was re-assessed using the Calphad method with the aid of ab initio calculations. Four solution phases, liquid, bcc, fcc and hcp phases are modeled using the substitutional solution model. The sigma phase, as an intermetallic compound with certain homogeneous composition range, is modeled by a full five sublattices partitioned CEF model. The formation enthalpies of all end-members are obtained from ab initio calculations. The calculated results fit the experimental data reasonably well which indicates that this ab initio aided model is a proper description for the sigma phase.

Place, publisher, year, edition, pages
Elsevier, 2016. Vol. 52, 1-7 p.
Keyword [en]
Ab initio, Calphad, Co-Cr, Compound energy formalism (CEF), Partitioned CEF, Sigma phase, Thermodynamic modeling
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-180914DOI: 10.1016/j.calphad.2015.10.013ISI: 000371558300001ScopusID: 2-s2.0-84946831910OAI: oai:DiVA.org:kth-180914DiVA: diva2:898491
Funder
VINNOVA, 2012-02892
Note

QC 20160128

Available from: 2016-01-28 Created: 2016-01-25 Last updated: 2016-04-01Bibliographically approved

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