First-principles insights into the nature of zirconium-iodine interactions and the initiation of iodine-induced stress-corrosion cracking

We present research relating to iodine-induced stress corrosion cracking (ISCC) and draw insights relevant to the initiation process. The means by which this corrosion initiates is currently unknown. Our previous work has highlighted some of the chemical processes and properties that must be considered in ISCC, and enable us to make some possible connections in the overall corrosion mechanism. A series of calculations has been performed to better characterize the iodine interaction with zirconium, following a hybrid approach that integrates both molecular and solid-state calculations for incorporation into large scale simulations.