Lukas H., Suzana G. Computational Thermodynamics: The Calphad Method

Cambridge University Press, 2007. 324 p. - ISBN: 978-0-521-86811-2 hardbackPhase diagrams are used in materials research and engineering to understand the interrelationship between composition, microstructure and process conditions. In complex systems, computational methods such as CALPHAD are employed to model thermodynamic properties for each phase and simulate multicomponent phase behavior. Written by recognized experts in the field, this is an introductory guide to the CALPHAD method, providing a theoretical and practical approach. Building on core thermodynamic principles, this 2007 book applies crystallography, first principles methods and experimental data to computational phase behavior modeling using the CALPHAD method. With a chapter dedicated to creating thermodynamic databases, the reader will be confident in assessing, optimizing and validating complex thermodynamic systems alongside database construction and manipulation. Several case studies put the methods into a practical context, making this suitable for use on advanced materials design and engineering courses and an invaluable reference to those using thermodynamic data in their research or simulations.Computational thermodynamics
The past and present, the Calphad technique
The future development of databases and software applications
The structure of the book
Basis
Thermodynamics
Crystallography
Equilibrium calculations
Optimization methods
Final remarks
First principles and thermodynamic properties
The density-functional theory (DFT) and its approximations
The DFT results at 0K
Going to higher temperatures, adding the statistics
Final remarks
Experimental data used for optimization
Thermodynamic data
Binary phase-diagram data
Ternary phase-diagram data
Multicomponent and other types of experimental data
X-ray and neutron diffraction
Mössbauer spectroscopy and perturbed angular-correlation measurements
Final remarks
Models for the Gibbs energy
The general form of the Gibbs-energy model
Phases with fixed composition
Variables for composition dependence
Modeling particular physical phenomena
Models for the Gibbs energy of solutions
Models for the excess Gibbs energy
Modeling using additional constituents
Modeling using sublattices
Models for liquids
Chemical reactions and thermodynamic models
Final remarks
Assessment methodology
Starting the assessment
Modeling the Gibbs energy for each phase
Determining adjustable parameters
Decisions to be made during the assessment
Checking results of an optimization
Publishing an assessed system
How the experts do assessment
Optimization tools
Common features
How to use BINGSS
The PARROT module of Thermo-Calc
Final remarks
Creating thermodynamic databases
Unary data
Model compatibility
Experimental databases
Naming of phases
From assessments to databases
Database management and updating
Existing thermodynamic databases
Mobility databases
Nano-materials
Examples using databases
Case studies
A complete assessment of the Cu–Mg system
Checking metastable diagrams: the Ag–Al system
The Re–W phase refit using first-principles data
A complete binary system: Ca–Mg
Modeling the – phases: the Al–Ni system
Assessment of a ternary oxide system
Some notes on a ternary assessment, the Cr–Fe–Ni system
Appendix – websites