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Scheil-Gulliver simulations using pycalphad.

Project description

A Scheil-Gulliver simulation tool using pycalphad.

https://zenodo.org/badge/150358281.svg
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()
Phase fraction evolution during a Scheil simulation of Al-30Zn

Installation

Anaconda

conda install -c conda-forge scheil

Development versions

To install an editable development version with pip:

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

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

https://zenodo.org/badge/150358281.svg

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}
}

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