A method for handling the extrapolation of solid crystalline phases to temperatures far above their melting point
Journal article, 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.

Models

Metastable extrapolation

Calphad

Entropy

Computational thermodynamics

Author

Bo Sundman

OpenCalphad

Ursula R. Kattner

National Institute of Standards and Technology (NIST)

Mats Hillert

Royal Institute of Technology (KTH)

Malin Selleby

Royal Institute of Technology (KTH)

John Agren

Royal Institute of Technology (KTH)

Sedigheh Bigdeli

Chalmers, Chemistry and Chemical Engineering, Energy and Material

Qing Chen

Thermo-Calc Software

Alan Dinsdale

Hampton Thermodynam Ltd

Bengt Hallstedt

RWTH Aachen University

Alexandra Khvan

National University of Science & Technology (MISIS)

Huahai Mao

Royal Institute of Technology (KTH)

Richard Otis

California Institute of Technology (Caltech)

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

0364-5916 (ISSN)

Vol. 68 UNSP 101737

Subject Categories

Metallurgy and Metallic Materials

DOI

10.1016/j.calphad.2020.101737

More information

Latest update

1/13/2021