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Implementation of an Effective Bond Energy Formalism in the Multicomponent Calphad Approach
Calcul Thermodynam, F-63670 Orcet, France..
NIST, Gaithersburg, MD 20899 USA..
KTH.
COMPUMAT, I-10095 Grugliasco, TO, Italy..
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2018 (English)In: Journal of research of the National Institute of Standards and Technology, ISSN 1044-677X, E-ISSN 2165-7254, Vol. 123, article id 020Article in journal (Refereed) Published
Abstract [en]

Most models currently used for complex phases in the calculation of phase diagrams (Calphad) method are based on the compound energy formalism. The way this formalism is presently used, however, is prone to poor extrapolation behavior in higher-order systems, especially when treating phases with complex crystal structures. In this paper, a partition of the Gibbs energy into effective bond energies, without changing its configurational entropy expression, is proposed, thereby remarkably improving the extrapolation behavior. The proposed model allows the use of as many sublattices as there are occupied Wyckoff sites and has great potential for reducing the number of necessary parameters, thus allowing shorter computational time. Examples for face centered cubic (fcc) ordering and the sigma phase are given.

Place, publisher, year, edition, pages
NATL INST STANDARDS & TECHNOLOGY-NIST , 2018. Vol. 123, article id 020
Keywords [en]
Calphad, compound energy formalism, effective bond energy formalism
National Category
Electrical Engineering, Electronic Engineering, Information Engineering
Identifiers
URN: urn:nbn:se:kth:diva-239993DOI: 10.6028/jres.123.020ISI: 000451543900001OAI: oai:DiVA.org:kth-239993DiVA, id: diva2:1269631
Note

QC 20181211

Available from: 2018-12-11 Created: 2018-12-11 Last updated: 2018-12-11Bibliographically approved

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