This is a work in progress.

A script to export MOOSE readable free energy expressions from *.tdb thermodynamic database files can be found at

moose/python/calphad/free_energy.py

The free_energy.py tool allows users to extract free energy expressions from *.tdb thermodynamic database files (ThermoCalc format). The tool exports a list of MOOSE Material blocks for each phase (or a user specified subset of phases). The CALPHAD functional expressions are implemented using the DerivativeParsedMaterial class.

It is up to the user to construct a full MOOSE input file around these material blocks and to rename the variables used in the exported form to more suitable names.

Installation

The pycalphad Python module is required to perform the parsing of the *.tdb files. SymPy is required to build the functional forms of the calphad expressions.

To install and/or upgrade these prerequisites use pip:

pip install --upgrade sympy
pip install --upgrade pycalphad

Thermodynamic databases

Database files can be obtained online at