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HEACalculator

A Python tool for calculating thermodynamic parameters and predicting solid solution formation in High Entropy Alloys

DOI License Release Python 3.10+

HEACalculator screenshot

What is HEACalculator?

HEACalculator is a Python tool for calculating phenomenological parameters based on thermodynamics and physics in order to predict the formation of solid solutions in High Entropy Alloys (HEAs).

It exposes both a command-line interface (CLI) powered by Typer and a graphical user interface (GUI) built with PyQt6, sharing the same calculation core.

Features

Property calculations

  • Density (g/cm\(^3\))
  • Melting Temperature (K)
  • Mixing Enthalpy, \(\Delta H_{\text{mix}}\) (kJ/mol)
  • Mixing Entropy, \(\Delta S_{\text{mix}}\) (J/K·mol)
  • Formation Enthalpy, \(\Delta H_f\) (meV/atom)
  • Minimum Formation Enthalpy, min. \(\Delta H_f\) (meV/atom)
  • Valence Electron Concentration (VEC)
  • Hume-Rothery Electron-to-Atom Ratio (e/a)

Structural parameters

  • Atomic Size Difference, \(\delta\) (%)
  • Atomic Size Difference (CN12), \(\delta_{\text{CN12}}\) (%)
  • Electronegativity Difference, \(\Delta\chi_{\text{Allen}}\) (%)
  • Electronegativity Difference, \(\Delta\chi_{\text{Pauling}}\) (%)
  • Omega, \(\Omega\)
  • Gamma, \(\gamma\)
  • Lambda, \(\lambda\)
  • Phi, \(\phi\)
  • \(\Delta G_{\text{SS}}\)
  • \(\Delta G_{\text{max}}\)

Solid-solution formation prediction

  • Expected Microstructure (FCC / BCC / HCP / BCC+FCC)
  • 8 independent published models (Yang & Zhang, Guo, Wang, Singh, Ye, Troparevsky, Senkov & Miracle, King)

Quick Start

uvx HEACalculator search single FeCoCrNi

See Installation & Quick Start for project installs, uv tool installs, and pip-based setups. See Usage for command examples and the uv tool workflow.