The Effects of Edge Dislocations on The Corrosion Behavior of Pure Iron in Liquid Lead-Bismuth Eutectic: A Molecular Dynamics Study

Abstract

The effect of liquid lead–bismuth eutectic (LBE) on the corrosion evolution of iron-based materials with varying densities of edge dislocation defects was studied. Molecular dynamics simulations were conducted at temperatures ranging from 823 K to 1173 K, and the process of penetration of Pb and Bi atoms at the dislocation core was analyzed. The results indicated that Fe atoms near the dislocation core have the lowest substitution energy (−4.79 eV/atom), making them more likely to be replaced by Pb and Bi atoms. Moreover, it was found that the increase in dislocation density did not result in a high penetration depth of LBE atoms, attributed to the interaction of dislocations. These findings provide crucial insights into the LBE corrosion mechanism in iron-based materials with dislocation defects.