Stress and temperature effects on corrosion behavior of BCC iron in liquid lead-bismuth eutectic: molecular dynamics and first-principles study

LM Chen and JT Zhang and BS Li, VACUUM, 239, 114454 (2025).

DOI: 10.1016/j.vacuum.2025.114454

In nuclear reactors, the stress in structural materials significantly affects their performance and structural integrity under high temperatures, corrosive coolants, and irradiation environments. In this work, we employed molecular dynamics simulations to investigate the dissolution corrosion behavior of stressed body-centered cubic iron (BCC-Fe) bulk in contact with liquid lead-bismuth eutectic (LBE) at high temperatures (623-973 K) under one atmospheric pressure. Additionally, we analyzed the stress corrosion mechanism in detail, based on the adsorption energy, substitution energy, escape energy, and surface energy calculated from first-principles calculations and Embedded Atom Method (EAM) potential. At 973 K, the surface energy of the BCC-Fe bulk is -0.2 J/m2 at 10 % strain, compared to 1.52 J/m2 without stress. It has been shown that stress significantly reduces the surface energy. Furthermore, stress accelerates the penetration of liquid LBE into BCC- Fe bulk, thereby exacerbating its dissolution corrosion. These findings provide new insights into the mechanisms of stress corrosion and offer valuable guidance for experimental research in nuclear reactors.

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