OpenIEC: An open-source code for interfacial energy calculation in alloys

Developed by Shenglan Yang, Jing Zhong, Lijun Zhang at Central South University in China.

News: OpenIEC 1.0 was released on Jan. 27, 2019.

Notes: If you use OpenIEC in your research or publish, please cite or acknowledge the following work :

Shenglan Yang, Jing Zhong, Jiong Wang, Lijun Zhang*, George Kaptay, OpenIEC: an open-source code for interfacial energy calculation in alloys. Journal of Materials Science 54.14(2019): 10297–10311.

OpenIEC is an open-source code for interfacial energy calculation in alloys and was developed by following interfacial energy calculation models on coherent and solid/liquid interfaces developed by George Kaptay (Acta Mater., 60 (2012) 6804-6813 & J. Mater. Sci., 53 (2018) 3767-3784).

For assistance and/or collaboration opportunities, please contact the author by mailing openiec.team@gmail.com or using the issue tracker on GitHub.

Framework of OpenIEC code

The coupling with the CALculation of PHAse Diagram (CALPHAD) thermodynamic and molar volume databases was facilitated in OpenIEC, where the Pycalphad is integrated for providing the necessary thermodynamic information. With OpenIEC, the temperature- and composition-dependent interfacial energies in alloys with any arbitrary number of components can be conveniently evaluated.

OpenIEC is licensed under the MIT License. See LICENSE.txt for details.

Prerequisite and Installation

• Python 3.6 or above
• Python libraries: numpy, scipy, sympy, xarray
• OpenIEC deponds on the pycalphad package. Installation instructions for pycalphad can be found on https://pycalphad.org.

To install OpenIEC, one should go to the source directory and run:

python setup.py install

Qucikstart

Calculation of the coherent interfacial energy

• Ni-Al system
• Coherent interfacial energy between FCC_A1 and GAMMA_PRIME
• Temperature: 800 K
• Composition: Ni-20at.%Al
• TDB file: NiAlHuang1999.tdb

Write a script to use OpenIEC as following,

from pycalphad import Database
from openiec.calculate.calcsigma import SigmaCoherent

# Render thermodynamic database.
db = Database("NiAlHuang1999.tdb")
# Molar volumes of pure components to construct corresponding molar volume database.
purevms = [[
        "6.718*10.0**(-6.0) + (2.936*10.0**(-5)*10.0**(-6.0))*T**1.355", 
        "10.269*10.0**(-6.0) + (3.860*10.0**(-5)*10.0**(-6.0))*T**1.491"
    ],]*2
# Call the module for calculating coherent interfacial energies.
sigma = SigmaCoherent(
    T = 800.0, 
    x0 = [0.2,], 
    db = db, 
    comps = ["NI", "AL", "VA"], 
    phasenames = ["FCC_A1", "GAMMA_PRIME"], 
    purevms = purevms
)
# Print the calculated interfacial energy.
print(sigma.Interfacial_Energy.values)

# Result is printed as following
'''
Output: 0.026624295275832557
'''

For details of this example, you can see the coherent interfacial energy of the binary Ni-Al alloy.

Calculation of the solid/liquid interfacial energy

• Ni-Al system
• Solid/liquid interfacial energy between FCC_A1 and Liquid
• Temperature: 916 K
• Composition: Al-1at.%Ni
• TDB file: AlNiAnsara1997.TDB

Write a script to use OpenIEC as following,

from pycalphad import Database
from openiec.calculate.calcsigma import SigmaSolLiq

# Render thermodynamic database.
db = Database("AlNiAnsara1997.TDB")
# Molar volumes of pure components to construct corresponding molar volume database.
purevms = [[
        "10.269*10.0**(-6.0) + (3.860*10.0**(-5)*10.0**(-6.0))*T**1.491", 
        "6.718*10.0**(-6.0) + (2.936*10.0**(-5)*10.0**(-6.0))*T**1.355"
    ],]*2
# Call the module for calculating solid/liquid interfacial energies.
sigma = SigmaSolLiq(
    T = 916.0, 
    x0 = [0.01,], 
    db = db, 
    comps = ["AL", "NI"], 
    phasenames = ["FCC_A1", "LIQUID"] , 
    purevms = purevms
) 
# Print the calculated interfacial energy.
print(sigma.Interfacial_Energy.values) 

# The result is printed as following
'''
Output: 0.1592058880126013
'''

For details of this example, you can see the solid/liquid interfacial energy of the binary Al-Ni alloy.

More Examples

• Calculating the coherent interfacial energy of the binary Ni-Al alloy
• Calculating the coherent interfacial energy of the ternary Ni-Al-Cr alloy
• Calculating the solid/liquid interfacial energy of the pure metal
• Calculating the solid/liquid interfacial energy of the binary Al-Ni alloy
• Calculating the solid/liquid interfacial energy of the ternary Al-Ag-Cu alloy

Notes: If you run examples in OpenIEC, please enter the demo file in the source directory and run it with Python.

python ter_solliq_AlAgCu.py

If you have any questions for the molar volume, you can see the documentation on Molar Volume.

Documentation

• Coherent Interfacial Energy
• Solid/Liquid Interfacial Energy

Representative results

• Calculated interfacial energies of coherent γ/γ' interface in the Ni-Al system using OpenIEC, compared with the literature data.

• Model-predicted interfacial energies of the coherent γ/γ' interface in the Ni-Al-Cr system at 873 K, 1073K and 1273 K.

• Model-predicted interfacial energy cube of coherent γ/γ' interface in the Ni-Al-Cr-Re system at 1273 K.

• Evaluated solid/liquid interfacial energies between Al-rich fcc solid solution and liquid phase in Al-Cu, Al-Ni, Al-Ag, Al-Ti, Al-Mg, Al-Si, Al-Ag-Cu and Al-Cu-Si alloys at eutectic compositions and eutectic temperatures using OpenIEC, compared with the literature data.

Version

• v1.0.0: First release
• v1.0.1: Add debug information and info error when no melting point is found.