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A method for handling the extrapolation of solid crystalline phases to temperatures far above their melting point
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. KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Physical Metallurgy.ORCID iD: 0000-0001-5031-919X
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2020 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 68, article id UNSP 101737Article in journal (Refereed) Published
Abstract [en]

Thermodynamic descriptions in databases for applications in computational thermodynamics require representation of the Gibbs energy of stable as well as metastable phases of the pure elements as a basis to model multicomponent systems. In the Calphad methodology these representations are usually based on physical models. Reasonable behavior of the thermodynamic properties of phases extrapolated far outside their stable ranges is necessary in order to avoid that they become stable just because these properties extrapolate badly. This paper proposes a method to prevent crystalline solid phases in multi-component systems to become stable again when extrapolated to temperatures far above their melting temperature.

Place, publisher, year, edition, pages
PERGAMON-ELSEVIER SCIENCE LTD , 2020. Vol. 68, article id UNSP 101737
Keywords [en]
Computational thermodynamics, Calphad, Entropy, Models, Metastable extrapolation
National Category
Electrical Engineering, Electronic Engineering, Information Engineering
Identifiers
URN: urn:nbn:se:kth:diva-272668DOI: 10.1016/j.calphad.2020.101737ISI: 000521509200025Scopus ID: 2-s2.0-85078669185OAI: oai:DiVA.org:kth-272668DiVA, id: diva2:1429798
Note

QC 20200512

Available from: 2020-05-12 Created: 2020-05-12 Last updated: 2020-05-12Bibliographically approved

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Hillert, MatsSelleby, MalinÅgren, JohnMao, Huahai

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