The Legacy of “The Regular Solution Model for Stoichiometric Phases and Ionic Melts”
Bo Sundman (OpenCalphad)
Nathalie Dupin (Calcul Thermodynamique, Orcet)
Marcel H.F. Sluiter (Universiteit Gent, TU Delft - Mechanical Engineering)
Suzana G. Fries (Ruhr-Universität Bochum)
Christine Guéneau (Université Paris-Saclay)
Bengt Hallstedt (RWTH Aachen University)
Ursula R. Kattner (National Institute of Standards and Technology)
Malin Selleby (KTH Royal Institute of Technology)
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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.