Ab initio based kinetic Monte-Carlo simulations of phase transformations in FeCrAl

Document available in abstract form only, full text follows: Corrosion and erosion in lead cooled reactors can be a serious issue due to the high operating temperature and the necessary flow rates. FeCrAl alloys are under consideration as cladding or as coating for stainless steel cladding tubes for lead cooled reactor concepts. The alumina scale that is formed, as Al segregates to the surface and Fe and Cr rich oxides break off, offers a highly protective layer against lead corrosion in a large range of temperatures. However, there are concerns about the phase stability of the alloy under irradiation conditions and of possible induced alpha-prime precipitation. Here a theoretical model of the ternary FeCrAl alloy is presented, based on density functional theory predictions and linked to a kinetic Monte-Carlo simulation framework. The effect of Al on the FeCr miscibility properties are discussed and the coupling of irradiation induced defects with the solutes are treated. Simulations of the micro-structure evolution are tentatively compared to available experiments. (authors)