The energetically favourable sites of I atoms in a Zr crystal were determined within the density functional framework, using norm-conserving pseudopotentials. It was shown that substitutional sites were preferentially occupied, as compared with interstitial sites. The conclusion drawn was that the diffusion of I in Zr was of substitutional form; in perfect agreement with an experimental study by Carlot.

Energetically Favourable Sites of Iodine Atoms in Zirconium - an ab initio Approach. G.Carlot, D.Davesne: Philosophical Magazine B, 2002, 82[1], 73-83

 Table 13

 Diffusivity of Hf in Zr46.8Be27.5Ti8.2Cu7.5Ni10