A Method for Handling the Extrapolation of Solid Crystalline Phases to Temperatures far above their Melting Point

Published

January 31, 2020

Author(s)

Bo Sundman, Ursula R. Kattner, Sedigeh Bigdeli, Qing Chen, Alan Dinsdale, Bengt Hallstedt, Zhangting He, Mats Hillert, Richard Otis, Malin Selleby

Abstract

Thermodynamic descriptions in databases for applications in computational thermodynamics require a number of models to describe the Gibbs energy of stable as well as metastable phases of the pure elements as a basis to model compounds and solution phases. Reasonable behavior of the thermodynamic properties of phases extrapolated far outside their stable ranges is necessary to avoid that they become stable just because these properties extrapolate badly. This paper proposes a method to handle the extrapolation of the thermodynamic properties of crystalline solid phases in multi-component systems to become stable again when extrapolated to temperatures far above their melting temperature.

Citation

Calphad-Computer Coupling of Phase Diagrams and Thermochemistry

Volume

68

Pub Type

Journals

Download Paper

https://doi.org/10.1016/j.calphad.2020.101737

Local Download

Keywords

Computational Thermodynamics, Calphad, Entropy, Models, Metastable extrapolation

Citation

Sundman, B. , Kattner, U. , Bigdeli, S. , Chen, Q. , Dinsdale, A. , Hallstedt, B. , He, Z. , Hillert, M. , Otis, R. and Selleby, M. (2020), A Method for Handling the Extrapolation of Solid Crystalline Phases to Temperatures far above their Melting Point, Calphad-Computer Coupling of Phase Diagrams and Thermochemistry, [online], https://doi.org/10.1016/j.calphad.2020.101737, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=928453 (Accessed October 7, 2025)