Scale-Bridging Thermodynamic and Kinetic Simulation (STKS)
Computational thermodynamics and its applications in materials science
B. Sundman, M. Stratmann, L. Zhang, Y. Du.
Materials China, 34, 15-29, (2015)
A short review of the models, databases, software and applications of computational thermodynamics and kinetics in the field of materials science is presented. The most common software is referenced and the most important models for describing the thermodynamic properties of different phases are explained together with the assessment procedure used to obtain model parameters stored in thermodynamic databases. One of the most used algorithm for equilibrium calculation is described and finally some examples of using the software and databases for calculation of equilibria and diagrams as well as the kinetic data for simulations of phase transformations and processes are demonstrated.