The Legacy of “The Regular Solution Model for Stoichiometric Phases and Ionic Melts”

Bo Sundman; Nathalie Dupin; Marcel H.F. Sluiter; Suzana G. Fries; Christine Guéneau; Bengt Hallstedt; Ursula R. Kattner; Malin Selleby

doi:10.1007/s11669-024-01163-2

The Legacy of “The Regular Solution Model for Stoichiometric Phases and Ionic Melts”

Bo Sundman, Nathalie Dupin, Marcel H.F. Sluiter^*, Suzana G. Fries, Christine Guéneau, Bengt Hallstedt, Ursula R. Kattner, Malin Selleby

^*Corresponding author for this work

Team Marcel Sluiter

Research output: Contribution to journal › Review article › peer-review

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Abstract

In 1970, Hillert and Staffansson published a paper entitled “The Regular Solution Model for Stoichiometric Phases and Ionic Melts”. It was the beginning of the sublattice model that has been a key component in the development of Computational Thermodynamics. This formalism, now often called the Compound Energy Formalism (CEF), has been used to describe a great variety of phases driven by the need for accurate descriptions of thermodynamic phase stability in a wide range of materials involving many elements. The purpose of this paper is to describe the formalism, the physical meaning of its various parameters and the way they can be assessed using experimental and theoretical data. Furthermore, new developments derived from the CEF, such as the Effective Bond Energy Formalism, and other ideas for further development are presented.

Original language	English
Pages (from-to)	934-964
Number of pages	31
Journal	Journal of Phase Equilibria and Diffusion
Volume	45
Issue number	6
DOIs	https://doi.org/10.1007/s11669-024-01163-2
Publication status	Published - 2024

Bibliographical note

Green Open Access added to TU Delft Institutional Repository 'You share, we take care!' - Taverne project https://www.openaccess.nl/en/you-share-we-take-care
Otherwise as indicated in the copyright section: the publisher is the copyright holder of this work and the author uses the Dutch legislation to make this work public.

Keywords

Calphad
compound energy formalism
Gibbs energy
multicomponent
oxide systems
short range order
thermodynamic modeling

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abstract = "In 1970, Hillert and Staffansson published a paper entitled “The Regular Solution Model for Stoichiometric Phases and Ionic Melts”. It was the beginning of the sublattice model that has been a key component in the development of Computational Thermodynamics. This formalism, now often called the Compound Energy Formalism (CEF), has been used to describe a great variety of phases driven by the need for accurate descriptions of thermodynamic phase stability in a wide range of materials involving many elements. The purpose of this paper is to describe the formalism, the physical meaning of its various parameters and the way they can be assessed using experimental and theoretical data. Furthermore, new developments derived from the CEF, such as the Effective Bond Energy Formalism, and other ideas for further development are presented.",

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AU - Guéneau, Christine

AU - Hallstedt, Bengt

AU - Kattner, Ursula R.

AU - Selleby, Malin

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The Legacy of “The Regular Solution Model for Stoichiometric Phases and Ionic Melts”

Abstract

Bibliographical note

Keywords

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