hea-prop-predict-v0.1.0

High Entropy Alloy Property Predictor CLI - v0.1.0 Release Notes

Release Date: April 19, 2025

This is the initial public release of the High Entropy Alloy (HEA) Property Predictor CLI application! This version provides a command-line interface for predicting various properties of High Entropy Alloys based on their constituent elements and composition.

Key Features:

• Composition-Based Prediction: Predict properties of HEAs by providing the constituent elements and their atomic percentages.
• Property Prediction: Currently supports prediction of the following properties:
  • Mixing Entropy ($\Delta S_{mix}$): Calculates the ideal mixing entropy based on the provided composition.
  • Mixing Enthalpy ($\Delta H_{mix}$): Estimates the mixing enthalpy using the regular solution model and pairwise interaction parameters (sourced from a built-in database).
  • Atomic Size Difference ($\delta$): Computes the atomic size difference based on the average atomic radius and the radii of individual elements.
• Simple Command-Line Interface: Easy-to-use command-line arguments for specifying alloy composition and the property to predict.
• Markdown Output: Results are presented in a clear and readable Markdown format.
• Built-in Element Data: Contains a database of atomic properties (radius, interaction parameters) for a wide range of elements.

Usage:
( for better understanding please read README file.)

The CLI can be invoked from your terminal using the hea-predictor command. Here are some basic examples:

• Predicting Mixing Entropy for AlCoCrFeNi (equiatomic):

  hea-predictor --composition "Al:20,Co:20,Cr:20,Fe:20,Ni:20" --property mixing_entropy

• Predicting Mixing Enthalpy for AlCuFeMnZn:

  hea-predictor --composition "Al:10,Cu:20,Fe:30,Mn:15,Zn:25" --property mixing_enthalpy

• Predicting Atomic Size Difference for TiVZrHfNb:

  hea-predictor --composition "Ti:20,V:20,Zr:20,Hf:20,Nb:20" --property atomic_size_difference

Known Issues:

• The mixing enthalpy calculation relies on the regular solution model and a limited set of pairwise interaction parameters. Predictions for systems with strong non-ideal mixing behavior might have lower accuracy.
• The range of supported elements is currently limited to those included in the built-in database.
• Error handling for invalid inputs could be more robust.
• Only a limited number of properties are supported in this initial release.

Future Enhancements (Planned):

• Expanding the database of elements and pairwise interaction parameters.
• Implementing more sophisticated thermodynamic models for property prediction.
• Adding support for predicting other important HEA properties (e.g., density, melting temperature, hardness).
• Improving input validation and error reporting.
• Potentially adding options for outputting results in other formats (e.g., CSV, JSON).

Installation:

Instructions for installing the CLI application can be found in the project's README file. Please refer to it for detailed installation steps.

Feedback:

We welcome your feedback on this initial release! Please report any bugs or suggestions for improvements through the project's issue tracker on GitHub.

Thank you for trying out the HEA Property Predictor CLI!