Atomic‐Scale Investigation of Sn Adsorption on Doped Fe(100) Surfaces for Corrosion Mitigation

ABSTRACT We present a DFT‐based ab initio study of Sn adsorption on Fe(100) surfaces. Adsorption energies and site preferences were first analyzed on the pristine surface, followed by a systematic assessment of the effects of a series of alloying elements (C, Al, Si, P, Cr, Mn, and Mo) individually. Phosphorus and silicon were found to significantly reduce the binding strength of Sn on the Fe surface. This weaker interaction may reduce the formation of Fe‐Sn compounds that lead to material degradation in liquid tin coolant systems used in nuclear reactors. Binding energy trends, charge‐density analysis, and partial density of state from the electronic structure support the reduced Sn binding on Fe(100) upon adding phosphorus and silicon. Overall, this study provides atomistic insights into corrosion resistance and offers guidance for designing Fe‐based alloys with enhanced stability in liquid‐metal‐cooled nuclear environments.