This tool has been created to understand the single phase stability of high entropy alloys, tool can also be used to create high entropy alloy model for molecular dynamics simulation in LAMMPS. I will try to develop this code with new features in future. The code language is created with Python 3 language.
⚛️ HEA Thermodynamic and Structural Calculation Tool
This Python-based tool is developed to calculate the thermodynamic and structural properties of High-Entropy Alloys (HEAs). It takes alloy elements and their compositions as input from the user, then calculates various parameters based on the Miedema model and literature criteria. The results are exported into an Excel file and a LAMMPS input file.
📂 Required Files
element_properties.xlsx Contains the fundamental physical and chemical properties of elements: Atomic number Atomic weight Density Atomic radius Melting point Crystal lattice parameter Vickers hardness Young’s modulus Thermal neutron absorption cross-section Valence electron concentration (VEC) Pauling electronegativity
miedema_matrix.xlsx Contains mixing enthalpy (ΔH) values for binary systems.
⚙️ Installation
Install the required Python libraries:
pip install pandas numpy matplotlib openpyxl
When the program runs, the user is prompted step by step:
Element Selection Enter the elements in the format:
24Cr,27Co,40Zr
(This matches the atomic number + symbol combination in the file.)
Composition Input Enter the percentage ratios of the selected elements (total = 100).
Temperature Input (K) Input the temperature value for Gibbs free energy calculations.
📊 Calculated Parameters
ΔS_mix → Mixing Entropy (J/mol·K) ΔH_mix → Mixing Enthalpy (kJ/mol) ΔG_mix → Gibbs Free Energy (J/mol) Tm → Average Melting Temperature (K) Ω (Omega) → Maximum Entropy Ratio δ → Atomic Size Difference (%) VEC → Valence Electron Concentration χ̄ and Δχ → Mean electronegativity and difference
📑 Stability Criteria
ΔH_mix → between −10 and +5 kJ/mol ΔS_mix ≥ 1.5 · R Ω ≥ 1.1 δ ≤ 6.6% Δχ% ≤ 8 → increases the probability of forming a single-phase solid solution The program evaluates whether the alloy is likely to form a single-phase solid solution based on these criteria.
📤 Outputs
alloy_summary.xlsx All calculated parameters are saved in an Excel table. LAMMPS input file (in_Element1_Element2_...lmp) A simple LAMMPS input file is generated for the selected elements. Includes: Simulation cell definition Alloy atom definitions Masses and initial parameters Output: structure.lmpdat
🧑🔬 Example Run
Input:
Keys: 24Cr, 27Co, 40Zr Percentage for Cr: 33.3 Percentage for Co: 33.3 Percentage for Zr: 33.3 Temperature (K): 1200
Output (summary):
ΔS_mix = 9.13 J/mol·K ΔH_mix = −2.85 kJ/mol ΔG_mix = −12,192 J/mol Phase prediction = BCC + FCC δ = 5.7 % (valid) Ω = 2.14 (valid)
📌 Notes
Interactive user input is required.
os.startfile() is suitable for Windows; alternative methods may be needed on Linux/macOS.
The LAMMPS section is a simplified template; for real simulations, additional pair_style and potential files must be included.