The influence of crystal orientation on corrosion behavior of iron in liquid PbLi

Using first principles calculations combined with molecular dynamics simulations, the corrosion behavior of iron in liquid PbLi has been investigated by calculating the packing and exchanging properties of atoms at typical iron - liquid PbLi interfacial region. The equilibrium structure of interfaces showed that the Pb/Li atoms that directly bind to iron atoms were found all have 5 or 6 same layer Pb/Li neighboring atoms. By exchanging the atoms near the interfacial region, Pb atoms were found to be more stable than Li atoms when directly bind to iron matrix, and Cr had lower solution formation energy than Fe atom. Through dragging the interface Fe atom to liquid PbLi region, Fe <110> crystal orientation was found to be more corrosive than others, and the formation energy of an interface Fe atom migrate to the PbLi region for concerned cases were all in range of 1.6-1.7 eV. These resulting data can provide basic information for understanding the dissolution corrosion behavior of RAFM steel in liquid PbLi.