A method for handling the extrapolation of solid crystalline phases to temperatures far above their melting point
Artikel i vetenskaplig tidskrift, 2020

Thermodynamic descriptions in databases for applications in computational thermodynamics require representation of the Gibbs energy of stable as well as metastable phases of the pure elements as a basis to model multicomponent systems. In the Calphad methodology these representations are usually based on physical models. Reasonable behavior of the thermodynamic properties of phases extrapolated far outside their stable ranges is necessary in order to avoid that they become stable just because these properties extrapolate badly. This paper proposes a method to prevent crystalline solid phases in multi-component systems to become stable again when extrapolated to temperatures far above their melting temperature.


Metastable extrapolation



Computational thermodynamics


Bo Sundman


Ursula R. Kattner

National Institute of Standards and Technology (NIST)

Mats Hillert

Kungliga Tekniska Högskolan (KTH)

Malin Selleby

Kungliga Tekniska Högskolan (KTH)

John Agren

Kungliga Tekniska Högskolan (KTH)

Sedigheh Bigdeli

Chalmers, Kemi och kemiteknik, Energi och material

Qing Chen

Thermocalc Software AB

Alan Dinsdale

Hampton Thermodynam Ltd

Bengt Hallstedt

RWTH Aachen University

Alexandra Khvan

National University of Science & Technology (MISIS)

Huahai Mao

Kungliga Tekniska Högskolan (KTH)

Richard Otis

California Institute of Technology (Caltech)

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

0364-5916 (ISSN)

Vol. 68 UNSP 101737


Metallurgi och metalliska material



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