====== 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 <https://gitter.im/pycalphad/pycalphad>_.

Bugs and software issues should be reported on GitHub <https://github.com/pycalphad/scheil/issues>_.

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 <https://doi.org/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} }