Ti-Zr-Hf-Nb CSRO workflow

Files

• csro_calculation.py: calculates the thermodynamic CSRO values for the composition grid and writes results/csro_grid_calculation_results.pkl.
• csro_ml_optimization.py: trains the Random Forest surrogate models, runs NSGA-II, verifies the saved generations, and selects three optimized candidates.
• mixingenthalpy_vasp_per_atom.xlsx: per-atom Ti-Zr-Hf-Nb mixing-enthalpy values obtained by dividing the 128-atom VASP supercell energies by 128.
• nsga2_initial_population.csv: initial 300-candidate population used for the optimization.
• requirements.txt: tested Python package versions.

Run

python -m pip install -r requirements.txt
python csro_calculation.py
python csro_ml_optimization.py

Results are written to the results/ directory.

References

• Q. F. He et al., Acta Materialia 216 (2021) 117140
• quanfeng0907/ChemicalShortRangeOrder

The CSRO calculation method and Python implementation were developed with reference to the publication and MATLAB code above.