Adsorption and Dissociation of Iodine Molecules on a Zr Surface
Iodine is a fission product of uranium. It can attack the inner side of zircaloy cladding in nuclear power reactors leading to cracking and fracture. Computations show that iodine molecules adsorb and dissociate on a zirconium surface without an energy barrier. The binding energy of iodine on this surface is large (nearly 300 kJ/mol per iodine atom), but the barriers for surface diffusion is only 6.8 kJ/mol. This gives rise to rapid surface diffusion allowing iodine atoms to reach the crack tips faster than the propagation of cracks.
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