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Thermodynamic modelling of vacancies as a constituent
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Thermo-Calc Software AB, Råsundavägen 18, Solna, SE-169 67, Sweden.ORCID iD: 0000-0002-4521-6089
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2019 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 67, article id 101666Article in journal (Refereed) Published
Abstract [en]

The role of vacancies in thermodynamic models based on the compound energy formalism, CEF, is studied by application to a binary phase with two sublattices where the two components occupy one sublattice each. Vacancies were introduced in CEF by considering them as a chemical component. It is argued that this is not correct and their content is rather an internal variable. The variation in constitution is illustrated with a square-shaped diagram with corners representing the end-members. On two sides, the model degenerates to substitutional models of vacancies in either component. They meet in a corner representing only vacancies. For consistency, it may seem that all three models should represent the same physical state in that corner which is not true. The conflict was resolved by studying the molar Gibbs energy expressions of the models. The problem with multiple solutions is analyzed in terms of a critical state where the first, second and third derivative of the molar Gibbs energy vanish.

Place, publisher, year, edition, pages
Elsevier, 2019. Vol. 67, article id 101666
Keywords [en]
Compound energy formalism, Gibbs energy, Substitutional solution, Two-sublattice model, Vacancy, Critical current density (superconductivity), Vacancies, Chemical component, Compound energy formalisms, Internal variables, Molar Gibbs energies, Multiple solutions, Thermodynamic model, Thermodynamic modelling, Two-sublattice models, Gibbs free energy
National Category
Theoretical Chemistry Condensed Matter Physics
Research subject
Physics, Theoretical Physics; Materials Science and Engineering; Metallurgical process science
Identifiers
URN: urn:nbn:se:kth:diva-263475DOI: 10.1016/j.calphad.2019.101666ISI: 000501935500022Scopus ID: 2-s2.0-85072162922OAI: oai:DiVA.org:kth-263475DiVA, id: diva2:1375661
Note

QC 20191205

Available from: 2019-12-05 Created: 2019-12-05 Last updated: 2020-01-03Bibliographically approved

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Ågren, JohnHillert, Mats

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