Chapter 4: Thermodynamics

Published

November 15, 2016

Author(s)

Ursula R. Kattner, Tore Haug-Warberg, Long-Qing Chen, Bengt Hallstedt, Andre Costa e Silva, Joonho Lee, Jean-Marc Joubert, Jean-Claude Crivello, Zhang Fan, Bethany Huseby

Abstract

Thermodynamic modelling is currently one of the most mature areas of ICME and companies that produce software tools for thermodynamic modelling are deeply involved in initiatives in the EU and US to advance the ICME vision, so thermodynamic modelling will likely continue to be an important part of many ICME projects. Thermodynamic modelling is software that uses thermodynamic calculations to predict the properties and behaviours of materials under various conditions. At its most basic, for example, thermodynamic modelling software provides information such as the melting point of an alloy, but in practice, the software is used to answer much more complicated and time-consuming questions about the behaviour of complex materials. This chapter gives an overview of the current theory and practice of thermodynamic modelling. Sections 4.2 and 4.3 provide an introduction to some basic thermodynamic concepts and theory. Section 4.4 then gives an overview of the leading thermodynamic modelling approach when it comes to solving practical material design problems, the so-called CALPHAD method. In this approach, thermodynamic calculations provide the information on phases in stable or metastable equilibrium that are needed for predicting properties of materials under a wide range of temperature, pressure and composition conditions. Section 4.5 focuses on thermodynamic data, data formats and databases. The following section, 4.6 is concerned with how thermodynamic data and modelling can be integrated with modelling at larger scales. Section 4.7 then provides a set of examples of how thermodynamic modelling has been successfully used in various research and engineering projects. Section 4.8 contains a table of software tools and applications available for thermodynamic modelling, and the chapter concludes in section 4.9 with a list of recommended further reading.

Citation

Handbook of software solutions for ICME

Publisher Info

Wiley-VCH Verlag, Weinheim, -1

Pub Type

Books

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Keywords

CALPHAD method, thermodynamics, simulations, ICME

Citation

Kattner, U. , Haug-Warberg, T. , Chen, L. , , B. , Costa, A. , Lee, J. , Joubert, J. , Crivello, J. , Fan, Z. and Huseby, B. (2016), Chapter 4: Thermodynamics, Wiley-VCH Verlag, Weinheim, -1, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=918377 (Accessed October 13, 2025)