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Scheil-Gulliver simulations using pycalphad.

Project description

A Scheil-Gulliver simulation tool using pycalphad.

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

scheil is still in early development and is not yet released on PyPI or conda-forge. To use scheil, please install the development version.

Development versions

To make improvements to scheil, it is suggested to use Anaconda to download all of the required dependencies. This method installs scheil with Anaconda, removes specifically the scheil package, and replaces it with the package from GitHub.

conda install -c pycalphad -c conda-forge pycalphad>=0.8
git clone https://github.com/pycalphad/scheil.git
cd scheil
pip install --no-deps -e .

Upgrading scheil later requires you to run git pull in this directory.

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.

Project details


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