Molecular dynamics simulation of corrosion and its inhibition: comparison of structural stability of Fe/FeNi/FeNiCr/FeNiCrTi steels under high-temperature liquid lead

Abstract

The liquid lead used in fast nuclear reactor has been known to be able to cause a significant damage to the steels. Therefore, finding new materials with high corrosion resistance is the goal of much research current days. Likewise, developing a way to prevent corrosion is also the goal of designers of nuclear reactors. In the present study, we studied materials: Fe, FeNi, FeNiCr, and FeNiCrTi (a type of SS 316L austenite steel), comparing their structural stability when interacted with molten liquid lead at 750 °C. The performance of each steel is compared under high-temperature molten lead coolant, checking the structure's stability to see the material resistance to corrosion attack of liquid lead. The corrosion can also be seen from the data of iron diffusion coefficient. The larger of the iron diffusion coefficient can be associated with larger corrosion because there is a high solubility of iron atoms from the steel surface to the molten lead. The popular way to prevent more corrosion is by injecting oxygen into the lead coolant. This current work uses the molecular dynamics method to simulate the corrosion and inhibition phenomena. The research aims to compare the performance of Fe, FeNi, FeNiCr, and FeNiCrTi under liquid lead at a temperature of 750. The diffusion coefficient of iron of material will be calculated to describe quantitatively the corrosion level of those structural materials and the corrosion inhibition by oxygen injection. The study has produced important results that adding Ni, Cr, Ti into a pure iron crystal to build alloy steel will make the material stronger, structurally compact, and more resistant to corrosion. For specific composition of steels, from weaker to stronger that resist from corrosion attack, it is possible to make ordering: Fe<<FeNi<FeNiCr<FeNiCrTi. The composition of FeNiCrTi steel in this work is Fe(75)Ni(10.57)Cr(14.05)Ti(0.40). The high corrosion of FeNiCrTi in the liquid lead is effectively reduced by injecting 0.0112 wt % oxygen into lead coolant as a limit value for maximum corrosion inhibition