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5 - Fundamentals of Computational Thermodynamics and the CALPHAD Method

Published online by Cambridge University Press:  29 June 2023

Yong Du ,
Rainer Schmid-Fetzer ,
Jincheng Wang ,
Shuhong Liu ,
Jianchuan Wang  and
Zhanpeng Jin
Yong Du
Affiliation:
Central South University, China
Rainer Schmid-Fetzer
Affiliation:
Clausthal University of Technology, Germany
Jincheng Wang
Affiliation:
Northwestern Polytechnical University, China
Shuhong Liu
Affiliation:
Central South University, China
Jianchuan Wang
Affiliation:
Central South University, China
Zhanpeng Jin
Affiliation:
Central South University, China
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Summary

Chapter 5 focuses on the CALPHAD approach and its thermodynamic basis with the crucial concept of “phase." The origins, development, and principles of the CALPHAD method are briefly explained and current software is compiled (Thermo-Calc, Pandat, FactSage, and more). Thermodynamic modeling of Gibbs energy is introduced, from simple pure substances to complex solution phases. Examples of how to establish a thermodynamic database are given, and key issues on the consistency, coherency, quality assurance, and safety of the database are emphasized. The most important application examples in the computational design of alloys and their processing are separated in two levels. In the first level, solely thermodynamic CALPHAD databases are required. It is shown which type of calculations have proved most useful to guide design. In the second level, applications using extended CALPHAD-type databases with kinetic and thermophysical material parameters are outlined for casting, solidification, and heat treatment processes. The use of advanced CALPHAD-type software packages is demonstrated. Finally, a case study on design of Al alloys with improved hot cracking resistance is presented with these tools.

Keywords

CALPHAD methodmulticomponent multiphase materialsthermodynamic softwarethermodynamic databasecalculated phase diagramsScheil solidification simulationheat treatment designalloy design

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Chapter
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Computational Design of Engineering Materials
Fundamentals and Case Studies
 , pp. 113 - 197
Publisher: Cambridge University Press
Print publication year: 2023

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