Phase diagram

A simple script to plot phase diagrams.

A phase diagram in physical chemistry, engineering, mineralogy, and materials science is a type of chart used to show conditions (pressure, temperature, volume, etc.) at which thermodynamically distinct phases (such as solid, liquid or gaseous states) occur and coexist at equilibrium. More details on Wikipedia.

Peter Atkins defines in his book Physical Chemistry that "phase identifies a state of matter, not only about the chemical composition, but also concerning its physical state". This book that can be found at Amazon

Installation and requirements

This project relies mainly on SciPy, Matplotlib, numpy, Pandas and Pint.

Just clone or download this repo. This is not a package yet. We recommend creating a environment and install the requirements from the requirements.txt file. Assuming that you cloned the repo in a folder called phase_diagram and that you will name the environment as .env:

cd phase_diagram
pip install venv
python3 -m venv .env
source .env/bin/activate

Verify the python path. It must be related to your project folder:

which python

Finally, install the requirements:

pip install -r requirements.txt

Usage

See the tutorial

Contributing

All contributions are welcome.

Issues

Feel free to submit issues regarding:

• recommendations
• more examples for the tutorial
• enhancement requests and new useful features
• code bugs

Pull requests

• before starting to work on your pull request, please submit an issue first
• fork the repo
• clone the project to your own machine
• commit changes to your own branch
• push your work back up to your fork
• submit a pull request so that your changes can be reviewed

License

MIT, see LICENSE

Citing

If you use this project in a scientific publication or in classes, please consider citing as

F. L. S. Bustamante & F. H. J. F Da Silva, Phase diagram, 2020 - Available at: https://github.com/fhfraga/phase_diagram