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

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

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

Review (2024)

Authors

Bo Sundman OpenCalphad

Nathalie Dupin Calcul Thermodynamique, Orcet

M.H.F. Sluiter Universiteit Gent, Team Marcel Sluiter - Mechanical, Maritime and Materials Engineering

Suzana G. Fries Ruhr-Universität Bochum

Christine Guéneau Université Paris Saclay

Bengt Hallstedt Rheinisch-Westfälische Technische Hochschule

Ursula R. Kattner National Institute of Standards and Technology

Malin Selleby KTH Royal Institute of Technology

Research Group

Team Marcel Sluiter (Mechanical, Maritime and Materials Engineering) (TU Delft)

Multicomponent Calphad Thermodynamic modeling Compound energy formalism Gibbs energy Oxide systems Short range order

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Published Date

2024

Language

English

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Faculty

Mechanical, Maritime and Materials Engineering

Department

Materials Science and Engineering

Research Group

Team Marcel Sluiter

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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