First Principles Study on the Dissolution Corrosion Behavior of RAFM Steel in the Liquid PbLi.

Liquid Lead-Lithium (PbLi) alloys are promising functional material which can act as both neutron multiplier and tritium breeder in liquid blanket of fusion reactors, however, their corrosion behavior on RAFM steel is still a challenge. In this work, the dissolution, diffusion, bonding and charging behavior of steel alloy elements in liquid PbLi were investigated by using the first principles molecular dynamics simulations. The dissolution order of the main alloy elements of RAFM steel dissolved into the liquid PbLi was Cr>Fe>V>Mn>Ta>W>C. O atom tend to bond with Li atom in liquid PbLi and the O dissolution energy had negative value of -3.84 eV. The binding energies of Y-O, Ti-O, Al-O, Si-O, Zr-O, Ta-C, V-C, Ta-N and V-N pairs within liquid PbLi at temperature 500°C show that related oxides/carbides/nitrides in RAFM steel do not likely to decompose and may not affect their dissolution corrosion behavior. These data can provide indispensable information for understanding the dissolution corrosion behavior of advanced RAFM steel in liquid PbLi. [ABSTRACT FROM AUTHOR]