pycalphad: Computational Thermodynamics¶
pycalphad is a Python library for computational thermodynamics using the CALPHAD method.
The latest development version of the source code can be found on GitHub. The newest stable version can be found on PyPI.
- Install pycalphad
- Examples
- Plotting Isobaric Binary Phase Diagrams with
binplot - Calculating Energy Surfaces of Binary Systems
- Plotting Ternary Phase Diagrams and Using Triangular Axes
- Exploring
calculateandequilibriumxarray Datasets - Phases with Electrically Charged Species
- Calculations with Reference States
- Calculate and Plot Activity
- Equilibrium Properties and Partial Ordering (Al-Fe and Al-Ni)
- Custom Models in pycalphad: Viscosity
- Heat Capacity of Cementite (\(Fe_3C\))
- Plotting Isobaric Binary Phase Diagrams with
- FAQ
- What’s New
- 0.10.2 (2023-02-14)
- 0.10.1 (2022-05-25)
- 0.10.0 (2022-02-21)
- 0.9.2 (2021-08-12)
- 0.9.1 (2021-08-08)
- 0.9.0 (2021-06-06)
- 0.8.5 (2021-05-20)
- 0.8.4 (2020-10-28)
- 0.8.3 (2020-03-31)
- 0.8.2 (2020-03-07)
- 0.8.1 (2019-11-28)
- 0.8 (2019-05-31)
- 0.7.1 (2018-11-14)
- 0.7 (2018-03-19)
- 0.6.1 (2017-12-01)
- 0.6 (2017-11-26)
- 0.5.2 (2017-08-10)
- 0.5.1 (2017-05-12)
- 0.5 (2017-05-04)
- 0.4.2 (2016-08-26)
- 0.4.1 (2016-08-08)
- 0.4 (2016-08-03)
- 0.3.6 (2016-06-01)
- 0.3.5 (2016-05-14)
- 0.3.4 (2016-04-28)
- 0.3.3 (2016-04-21)
- 0.3.2 (2016-02-22)
- 0.3.1 (2016-02-18)
- 0.3 (2016-02-17)
- 0.2.5 (2015-12-22)
- 0.2.4 (2015-11-18)
- 0.2.3 (2015-11-08)
- 0.2.2 (2015-10-17)
- 0.2.1 (2015-09-10)
- 0.2 (2015-08-23)
- 0.1.1.post1 (2015-04-10)
- 0.1.1 (2015-04-09)
- 0.1 (2015-04-09)
Getting Help¶
Questions about installing and using pycalphad can be addressed in the pycalphad Google Group. 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.