CALPHAD modeling based on Gibbs energy functions from zero kevin and improved magnetic model: A case study on the Cr–Ni system

The third-generation thermodynamic database that adopts the physics-based models over a wide temperature range is being developed in an attempt to increase the predictability and reliability of the CALPHAD (Calculation of Phase Diagrams) method. As a case study, this work used the new CALPHAD models...

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Bibliographic Details
Published in:Calphad 2021-06, Vol.73, p.102268, Article 102268
Main Authors: Hao, Liangyan, Ruban, Andrei, Xiong, Wei
Format: Article
Language:English
Subjects:
Amorphous
Case studies
Debye temperature
Einstein model
Gibbs free energy
Lattice stability
Liquid phases
Magnetic properties
Modelling
Phase diagrams
Solid phases
Thermodynamic database
Thermodynamic models
Two-state model
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Summary:The third-generation thermodynamic database that adopts the physics-based models over a wide temperature range is being developed in an attempt to increase the predictability and reliability of the CALPHAD (Calculation of Phase Diagrams) method. As a case study, this work used the new CALPHAD models to reoptimize Cr, Ni, and the Cr–Ni system. For pure elements, the Gibbs free energy of solid phases was described by a model considering various physical contributions, and the amorphous and liquid phases were described together by the two-state model. For Cr–Ni solution phases, thermodynamic modeling of the magnetic phase diagram was supported by ab initio calculations. This work demonstrated the way of performing thermodynamic assessment using the third-generation Gibbs free energy functions with the improved description of magnetic properties.
ISSN:0364-5916
1873-2984
1873-2984
DOI:10.1016/j.calphad.2021.102268