Assessment of thermodynamic data

Any computational thermodynamics software would be useless without databases of high quality. For this reason, assessing, optimising and validating individual thermodynamic systems, followed by the construction of an internally consistent CALPHAD database has always been a highly demanded task.

Since the early developments of Thermo-Calc, large efforts have been made with respect to thermodynamic assessments of individual systems, through a great number of national and international collaboration projects, which has resulted in several comprehensive databases of high quality. However, there is a continuous strong demand for this kind of activity.

Inside Thermo-Calc and the Diffusion module (DICTRA) there is a powerful tool at hand, namely the PARROT module. This tool has been specifically developed for the purposes of data assessment, and more specifically, optimization of model parameters. The majority of all assessments of thermodynamic systems and probably all assessments of mobility data, which have been published, have in fact utilized the PARROT module inside Thermo-Calc and DICTRA for optimization.

The PARROT module is a basic and integrated module in both Thermo-Calc and the Diffusion module (DICTRA). The objective of the PARROT module is to provide comprehensive functionality for optimization of thermodynamic and kinetic model parameters from experimental observations of quantities describing a set of equilibrium states or dynamic processes in various multicomponent heterogeneous interaction systems.   

The PARROT module offers the user the possibility to interactively enter and modify phase descriptions, model connections, basic thermodynamic parameters and so on. For more information on the PARROT module you can consult the Data Optimization User Guide for Thermo-Calc and the Diffusion module (DICTRA), which can be found in:

Note: search for "Data Optimization User Guide". 

In order for different thermodynamic assessments to be compatible with each other the Scientific Group Thermodata Europe (SGTE) have established a set of reference data for pure elements (i.e. unary systems), which they recommend to be used for all new assessments. The SGTE Pure Element Database is provided for free with Thermo-Calc and is referred to as PURE5 inside Thermo-Calc. The database can also be downloaded for free by clicking the link on the right of this page.