CALPHAD Thermodynamic Database free energy extraction

The free_energy.py tool (python/calphad/free_energy.py) 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 (docs) 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 conda: ` conda create -n pycalphad conda install -n pycalphad -c pycalphad -c msys2 -c conda-forge pycalphad conda activate pycalphad ` (or follow the installation instructions on the pycalphad website).

Thermodynamic databases

Database files can be obtained online at

* Computational Phase Diagram Database (CPDDB) * NIST Materials Data Repository