Chemical states of corrosion products in liquid lead from ab initio molecular dynamics

Liquid lead (Pb) is a promising coolant for lead-cooled fast reactors, and has advantages over lead-bismuth eutectic (LBE) in many aspects. But it can also cause severe corrosion to structural materials at high temperatures. In this study, the chemical states of 10 alloying elements as well as H and O in liquid Pb were investigated via ab initio molecular dynamics, and the local structure, dissolution and charge transfer were analyzed systematically. In liquid Pb, the coordination numbers (CNs) of Fe and Ni are the smallest, with the value of 7.72 and 7.01, respectively, and Al, Mn, Mo, Nb, Ti, and Si have the biggest CNs with about 12. This is correlated with the effective atomic radii in liquid Pb. Judged by the dissolution energy, the tendency of alloying elements to dissolve in liquid Pb is Al > Si > Ni > Ti > Cu > Fe > Mn > Nb > Cr > Mo. The calculated Bader charges show that the alloying atoms undergo minimal electron transfer in liquid Pb except Ti. H-2, H2O, and O-2 will decompose quickly and cannot exist in liquid Pb. Then, the alloying element will form a strong binding with O atom, especially Al and Si. O atoms can lead to an increase in the coordination of alloying atoms in liquid Pb and obviously reduce their diffusion coefficients in most cases. These findings can provide guidance for predicting material corrosion and designing future high-performance corrosion-resistant materials.