PyCalphad: Computational Thermodynamics

PyCalphad is a free and open-source Python library for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria within the CALPHAD method. It provides routines for reading Thermo-Calc TDB and ChemSage DAT files and for solving the multi-component, multi-phase Gibbs energy minimization problem.

The latest development version of the source code can be found on GitHub. The newest stable version can be found on PyPI.

• Install PyCalphad
• Release Notes

How-to

• Phase Diagrams
  • Plotting Isobaric Binary Phase Diagrams with binplot
  • Plotting Ternary Phase Diagrams and Using Triangular Axes
  • Plotting using the Mapping API
  • Phases with Electrically Charged Species
• Computing Properties
  • Phase Fractions and Phase Compositions vs Temperature
  • Gibbs Energy of Each Phase at Fixed Composition
  • Heat Capacity of Cementite (\(Fe_3C\))
  • Equilibrium Properties and Partial Ordering (Al-Fe and Al-Ni)
  • Custom Models in pycalphad: Viscosity
  • Calculating Energy Surfaces [Legacy Method]
• High Throughput Analysis
  • High-throughput Calculations
  • Exploring calculate and equilibrium xarray Datasets
  • Screening for Phase Stability
• Metastability and Reference States
  • Calculations with Reference States
  • Metastability calculations
  • Calculate and Plot Activity
  • Special _MIX Reference State

Reference

• Calphad Databases
• FAQ

Developer

• Releasing PyCalphad
• Onboarding as a Developer
• Contributing to PyCalphad
• API Documentation

Contributing

Please read the documentation for contributing to PyCalphad before submitting a pull request.

Our AI policy can be found in the contributing guide.

Getting Help

Questions about installing and using PyCalphad can be addressed on the PyCalphad Discussion board. Technical issues and bugs should be reported on on GitHub. A public chat channel is available on Gitter.

Citing

If you use PyCalphad in your research, please consider citing the following work:

Otis, R. & Liu, Z.-K., (2017). pycalphad: CALPHAD-based Computational Thermodynamics in Python. Journal of Open Research Software. 5(1), p.1. DOI: http://doi.org/10.5334/jors.140

Acknowledgements

Development has been made possible in part through NASA Space Technology Research Fellowship (NSTRF) grant NNX14AL43H, and is supervised by Prof. Zi-Kui Liu in the Department of Materials Science and Engineering at the Pennsylvania State University.

Indices and tables

• Index

• Module Index