https://github.com/pycalphad/scheil
A Scheil-Gulliver simulation tool using pycalphad.
https://github.com/pycalphad/scheil
calphad materials materials-science pycalphad python thermodynamics
Last synced: 5 months ago
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A Scheil-Gulliver simulation tool using pycalphad.
- Host: GitHub
- URL: https://github.com/pycalphad/scheil
- Owner: pycalphad
- License: mit
- Created: 2018-09-26T02:38:19.000Z (almost 8 years ago)
- Default Branch: master
- Last Pushed: 2025-12-15T17:01:57.000Z (7 months ago)
- Last Synced: 2026-01-26T07:47:25.991Z (5 months ago)
- Topics: calphad, materials, materials-science, pycalphad, python, thermodynamics
- Language: Python
- Homepage: https://scheil.readthedocs.io/
- Size: 178 KB
- Stars: 26
- Watchers: 5
- Forks: 10
- Open Issues: 4
-
Metadata Files:
- Readme: README.rst
- Changelog: CHANGES.rst
- License: LICENSE
Awesome Lists containing this project
README
======
scheil
======
A Scheil-Gulliver simulation tool using `pycalphad`_.
.. image:: https://zenodo.org/badge/150358281.svg
:target: https://zenodo.org/badge/latestdoi/150358281
.. _pycalphad: http://pycalphad.org
.. code-block:: python
import matplotlib.pyplot as plt
from pycalphad import Database, variables as v
from scheil import simulate_scheil_solidification
# setup the simulation parameters
dbf = Database('alzn_mey.tdb')
comps = ['AL', 'ZN', 'VA']
phases = sorted(dbf.phases.keys())
liquid_phase_name = 'LIQUID'
initial_composition = {v.X('ZN'): 0.3}
start_temperature = 850
# perform the simulation
sol_res = simulate_scheil_solidification(dbf, comps, phases, initial_composition, start_temperature, step_temperature=1.0)
# plot the result
for phase_name, amounts in sol_res.cum_phase_amounts.items():
plt.plot(sol_res.temperatures, amounts, label=phase_name)
plt.plot(sol_res.temperatures, sol_res.fraction_liquid, label='LIQUID')
plt.ylabel('Phase Fraction')
plt.xlabel('Temperature (K)')
plt.title('Al-30Zn Scheil simulation, phase fractions')
plt.legend(loc='best')
plt.show()
.. image:: https://raw.githubusercontent.com/pycalphad/scheil/master/docs/_static/Al-30Zn_Scheil_simulation.png
:align: center
:alt: Phase fraction evolution during a Scheil simulation of Al-30Zn
Installation
============
pip (recommended)
-----------------
scheil is suggested to be installed from PyPI.
.. code-block:: bash
pip install scheil
Anaconda
--------
.. code-block:: bash
conda install -c conda-forge scheil
Development versions
--------------------
To install an editable development version with pip:
.. code-block:: bash
git clone https://github.com/pycalphad/scheil.git
cd scheil
pip install --editable .[dev]
Upgrading scheil later requires you to run ``git pull`` in this directory.
Run the automated tests using
.. code-block:: bash
pytest
Theory
======
Uses classic Scheil-Gulliver theory (see G.H. Gulliver, *J. Inst. Met.* 9 (1913) 120–157 and Scheil, *Zeitschrift Für Met.* 34 (1942) 70–72.) with assumptions of
1. Perfect mixing in the liquid
2. Local equilibrium between solid and liquid
3. No diffusion in the solid
Getting Help
============
For help on installing and using scheil, please join the `pycalphad/pycalphad Gitter room `_.
Bugs and software issues should be reported on `GitHub `_.
License
=======
scheil is MIT licensed. See LICENSE.
Citing
======
.. image:: https://zenodo.org/badge/150358281.svg
:target: https://zenodo.org/badge/latestdoi/150358281
If you use the ``scheil`` package in your work, please cite the relevant version.
The following DOI, `doi:10.5281/zenodo.3630656 `_, will link to the latest released version of the code on Zenodo where you can cite the specific version that you haved used. For example, version 0.1.2 can be cited as:
::
Bocklund, Brandon, Bobbio, Lourdes D., Otis, Richard A., Beese, Allison M., & Liu, Zi-Kui. (2020, January 29). pycalphad-scheil: 0.1.2 (Version 0.1.2). Zenodo. http://doi.org/10.5281/zenodo.3630657
::
@software{bocklund_brandon_2020_3630657,
author = {Bocklund, Brandon and
Bobbio, Lourdes D. and
Otis, Richard A. and
Beese, Allison M. and
Liu, Zi-Kui},
title = {pycalphad-scheil: 0.1.2},
month = jan,
year = 2020,
publisher = {Zenodo},
version = {0.1.2},
doi = {10.5281/zenodo.3630657},
url = {https://doi.org/10.5281/zenodo.3630657}
}