Low length scale modeling of Cr precipitation in FeCrAl under thermal aging conditions
This report summarizes the progress on lower length scale modeling of Cr precipitation in FeCrAl alloys, which has been identified as a possible cladding material for accident tolerant fuels due to its excellent corrosion resistance via the formation of a protective, slow growing alumina surface layer. The precipitation of Cr-rich α' clusters in FeCrAl can lead to degraded mechanical properties such as the well-known “475oC embrittlement”, and should therefore be avoided to ensure cladding integrity. In FY16, a lattice kinetic Monte Carlo (LKMC) model was developed for FeCr binary alloys. Due to the assumption of constant bond energies, the previous model cannot correctly reproduce the low-temperature part of the Fe-Cr phase diagram. It is also not possible to model the anomalous ordering tendency and repulsive interactions between Cr atoms in α Fe at the dilute concentration regime using constant bond energies. To address these issues, a new local-environment-dependent bond energy formalism has been developed for Fe-Cr in FY17 that can simultaneously reproduce the negative mixing energy at low Cr concentrations and the positive mixing energy at high Cr concentrations, and the consequent large solubility of Cr in bcc Fe at low temperatures. Furthermore, the LKMC model has been extended to include Al to enable the assessment of Cr precipitation tendency in ternary FeCrAl alloys under thermal aging. Results from the present KMC simulations show good agreement with available experiments in the literature. This study is supported by the DOE NEAMS program Accident Tolerant Fuel project.