Energetically favorable sites of iodine atoms in zirconium crystal: an ab-initio approach

This paper is devoted to the determination of the energetically favorable sites of iodine atoms in zirconium crystal within the density functional framework and using norm-conserving pseudopotentials. We show that the substitutional sites are preferentially occupied compared to the interstitial ones. Our conclusion is that the diffusion process of iodine in site zirconium is of substitutional type in perfect agreement with an experimental study. (authors)