HEACalculator 2.0.0

A Python tool for calculating phenomenological parameters to predict solid solution formation in High Entropy Alloys (HEAs)

HEACalculator

HEACalculator is a Python tool for calculating phenomenological parameters based on thermodynamics and physics to predict the formation of solid solutions in High Entropy Alloys (HEAs). It provides both a CLI (Typer) and GUI (PyQt6) interface.

Report a Bug | Request a Feature | Documentation

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Installation

[!NOTE] GUI support requires PyQt6, which is an optional dependency. Install with the [gui] extra if needed.

Choose the workflow that matches how you want to use HEACalculator.

Add to a Project with uv

Use this when HEACalculator should be installed inside a project's environment.

uv add HEACalculator
uv add "HEACalculator[gui]"

Use as a Standalone Tool with uv

Use this when you want uv to manage HEACalculator as a CLI tool rather than a project dependency.

Persistent install:

uv tool install HEACalculator
HEACalculator --help

One-off run without installing permanently:

uvx HEACalculator search single FeCoCrNi

With GUI support:

uv tool install "HEACalculator[gui]"
HEACalculator gui

or

uvx --from "HEACalculator[gui]" HEACalculator gui

Install with pip

Use this if you are not using uv.

pip install HEACalculator          # CLI only
pip install "HEACalculator[gui]"   # with GUI support

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Usage

Command Line Interface

Run HEACalculator without arguments to display the help text.

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Single Alloy Calculations

HEACalculator search single <ALLOY> calculates all parameters and predictions for the given alloy and prints results to stdout.

HEACalculator search single FeCoCrNi

Append --json to get a machine-readable JSON output with raw numeric values instead of formatted text:

HEACalculator search single FeCoCrNi --json

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Range Screening

HEACalculator search range calculates all parameters and predictions for a composition range over a set of elements. Compositions are evaluated in parallel across all available CPU cores, so large screens complete significantly faster.

HEACalculator search range --elements "Al Ti V" --start 0 --end 100 --step 5

Append --csv / --json to redirect output to a file:

HEACalculator search range --elements "Al Ti V" --start 0 --end 100 --step 5 --csv > results.csv
HEACalculator search range --elements "Al Ti V" --start 0 --end 100 --step 5 --json > results.ndjson

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CSV Batch Calculations

HEACalculator search csv <FILE> calculates all parameters and predictions for every alloy listed in a CSV file.

[!IMPORTANT] The input CSV file must contain a column named composition. Each row in that column should be a valid alloy formula (e.g. FeCoCrNi). Any other columns in the file are ignored.

HEACalculator search csv alloys.csv

Append --json to get machine-readable JSON output instead of formatted text:

HEACalculator search csv alloys.csv --json

Graphical User Interface

HEACalculator gui

The GUI has two pages, switched via the navigation buttons on the left:

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Parameters page (single alloy)

1. Select elements from the periodic table (percentages are distributed equally by default)
2. Adjust the at% values in the composition table as needed
3. Click Calculate
4. Click Save to export results as CSV

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Batch Calculations page (range screening)

Equivalent to search range.

1. Select elements from the periodic table
2. Set the composition range and step size
3. Click Search
4. Click Save to export results as CSV

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Features

• Property calculations

  • Density
  • Melting Temperature
  • Mixing Enthalpy [^1]
  • Miedema Mixing Enthalpy [^11]
  • Mixing Entropy
  • Formation Enthalpy [^2]
  • Valence Electron Concentration (VEC)
  • Hume-Rothery Electron-to-Atom Ratio (e/a) [^17]

• Parameters and predictions

  • Expected Microstructure [^3]
  • Delta Parameter (Atomic Size Difference) [^4]
  • Delta Parameter (CN12-corrected Atomic Size Difference) [^4]
  • Electronegativity Difference (Allen CE scale)
  • Electronegativity Difference (Pauling scale) [^16]
  • Omega Parameter [^5]
  • Gamma Parameter [^6]
  • Lambda Parameter [^7]
  • Solid Solution Prediction Models
    • Model 1 [^5]
    • Model 2 [^8]
    • Model 3 [^6]
    • Model 4 [^7]
    • Model 5 [^9]
    • Model 6 [^2]
    • Model 7 [^10]
    • Model 8 [^11]

[^1]: Zhang, Y.; Zuo, T.T.; Tang, Z.; Gao, M.C.; Dahmen, K.A.; Liaw, P.K.; Lu, Z.P. Prog. Mater. Sci. 2014, 61. [^2]: Troparevsky, M. C.; Morris, J. R.; Kent, P. R. C.; Lupini, A. R.; Stocks, G. M.; Phys. Rev. X, 5(1) (2015) [^3]: Guo, S.; Ng, C.; Lu, J.; Liu, C.T. J. Appl. Phys. 2011, 109, 103505. [^4]: S.S.Fang, X. S. Xiao, L. Xia, W. H. Li, Y. D. Dong, J. Non-Cryst. Solids 2003, 321, 120. [^5]: Yang, X.; Zhang, Y. Mater. Chem. Phys. 2012, 132, 233–238. [^6]: Wang, Z.; Huang, Y.; Yang, Y.; Wang, J.; Liu, C.T.; Scr. Mater. 94 (2015) 28–31. [^7]: Singh, A.K.; Kumar N.; Dwivedi A.; Subramaniam A.; Intermetallics 53 (2014) 112–119. [^8]: S. Guo, Q. Hu, C. Ng, C.T. Liu, Intermetallics 41 (0) (2013) 96–103. [^9]: Y.F. Ye, Q. Wang, J. Lu, C.T. Liu, Y. Yang, Scr. Mater. 104 (2015) 53–55. [^10]: O.N. Senkov, D.B. Miracle, J. Alloys Compd. 658 (2016) 603–607. [^11]: D.J.M. King, S.C. Middleburgh, A.G. McGregor, M.B. Cortie, Acta Mater. 104 (2016) 172–179. [^16]: Haynes, W.M. CRC Handbook of Chemistry and Physics, 95th ed.; CRC Press: London, 2014. ISBN 9781482208689. [^17]: Hume-Rothery, W.; Smallman, R.E.; Haworth, C.W. The Structure of Metals and Alloys, 5th ed.; Institute of Metals: London, 1969.

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License

This project is licensed under the GNU GPLv3 License. See the LICENSE file for details.

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Citation

We are currently preparing a preprint for publication. If you use HEACalculator in your research, please cite the following:

Sarıtürk, D. (2019). HEACalculator. Zenodo. https://doi.org/10.5281/zenodo.3590318

BibTeX:

@software{sariturk_2019_3590318,
  author    = {Sarıtürk, Doğuhan},
  title     = {HEACalculator},
  year      = 2019,
  publisher = {Zenodo},
  doi       = {10.5281/zenodo.3590318},
  url       = {https://doi.org/10.5281/zenodo.3590318},
}