Atomistic insights into early stage corrosion of bcc Fe surfaces in oxygen dissolved liquid lead-bismuth eutectic (LBE-O)

Abstract

Classical molecular dynamics simulations with global neural network machine learning potential have been used to study early-stage oxidation and dissolution behaviors of bcc Fe surfaces contacting with stagnant oxygen dissolved liquid lead-bismuth eutectic (LBE-O). Both static and dynamic simulation results indicate that the early-stage oxidation and dissolution behaviors of bcc Fe show strong orientation dependence under the liquid LBE environments, which may explain experimental observations of uneven interface between iron-based materials and liquid LBE. Our investigations show that it is the delicate balance between the oxide growth and metal dissolution that leads to the observed corrosion anisotropy for bcc Fe contacting with liquid LBE-O.

Constant-potential molecular dynamics simulation and its application in rechargeable batteries

“…6,7,[88][89][90][91] Currently, MLPs have already been extensively utilized in the study of bulk liquid 92,93 and solid battery materials, [94][95][96] especially to investigate their transport properties. 91,[97][98][99] Some studies have demonstrated the possibility to model interfaces with MLPs, [100][101][102][103][104][105] even though these interfaces are not held at constant potentials and may not be related to batteries. Such achievements indicate the potential feasibility of integrating constant-potential MD with MLPs in comprehending the intricate interfacial chemistries of batteries.…”

A Review of Corrosion Behavior of Structural Steel in Liquid Lead–Bismuth Eutectic

“…Dissolution in LBE is one of the basic forms of liquid LBE corrosion. When the steel material is in liquid LBE, the metal elements in the steel material will dissolve into the liquid LBE at a low oxygen (CO < 5 × 10 −7 wt%) concentration [9,12,32,38,44,45] (Figure 1) [46]. This is usually characterized by the transfer of material components for example, Ni, Fe, or Cr to the liquid phase, continuing until saturation [14].…”

“…Dissolution experiments of 316L were conducted in LBE, and preferential dissolution of Ni was observed after temperature control at 500 • C for 3000 h. The analysis concluded that the dissolution kinetics of 316L were controlled by the dissolution reaction rate of Ni [10]. Since the solubility and dissolution rate of metal elements in liquid LBE vary greatly, the degree of corrosion of materials in liquid LBE varies [9,[32][33][34]. As the dissolution speed of Ni in LBE is large, the higher the Ni element content of the material, the more severe the dissolution corrosion will be.…”

“…The large amount of experimental data provides a good basis for the subsequent study. Scientific workers have conducted large amounts of research on the corrosion of structural materials with LBE [5,12,[30][31][32][33][34][35][36][37][38][39][40][41][42][43], which provides an important basis for subsequent material optimization and material selection. This paper mainly reviews the basic structure of liquid lead-bismuth corrosion characteristics, and the main methods of inhibiting liquid lead-bismuth corrosion are summarized.…”