| Abstract Scope |
Solute partitioning in Al₁₃Fe₄ controls the phase responds to alloying, yet site-resolved partitioning behavior remains unclear. We have used density functional theory (DFT) defect calculations to evaluate substitution of Si, Cu, Zn, Mn, Mg, and Y on the inequivalent Al and Fe sites in Al₁₃Fe₄ using solute-specific chemical potentials evaluated from corresponding phase equilibria. Across the solute set, size-related features, particularly the molar-volume mismatch between the solute and substituted host atom, show the strongest correlation with minimum defect formation energy, whereas Pauling electronegativity captures secondary chemical-affinity effects. This research was supported by the Transportation Technologies Office, the U.S. Department of Energy. |