Data and Code for Magnetic-Arrhenius Modelling of Substitutional Solute Diffusion in bcc Fe Across the Curie Transition
Description
This dataset supports the manuscript “Magnetic-Arrhenius modelling of substitutional solute diffusion in bcc Fe across the Curie transition”. The repository contains compiled experimental Arrhenius data for dilute substitutional solutes in bcc Fe, elemental and physical descriptor tables, vacancy–solute interaction energies, magnetic-disorder and lattice-expansion contributions, and local magnetic-moment descriptors. It also includes Python scripts for fixed-temperature relative-diffusivity analysis, nested leave-one-element-out modelling of the solute-specific magnetic parameter, reconstruction of complete temperature-dependent diffusion curves, uncertainty analysis, and comparison with published diffusion measurements. The archive provides the numerical outputs used to prepare the manuscript figures and tables, together with a README containing instructions for reproducing the calculations. The complete analysis can be executed using code/run_all_models.py. The dataset is intended to support reproducibility and further analysis of the relationship between magnetic order, vacancy–solute interactions, and substitutional diffusion in bcc Fe across the Curie transition.