CALPHAD

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.

conda installation

If you are using the MOOSE conda/mamba environment it is best to create a dedicated pycalphad environment:


mamba create -n pycalphad pycalphad sympy jupyterlab
mamba activate pycalphad

jupyterlab is optional for viewing the example notebook under moose/modules/phase_field/examples/slkks.

pip Installation

To install and/or upgrade these prerequisites using pip:


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

Thermodynamic databases

Database files can be obtained online at

* Computational Phase Diagram Database (CPDDB) * Thermodynamic Database Database (TDBDB)