Data of First-principles study of diffusion behaviors of Cs and I in Cr coating

The binding energies of Cs and I atoms to neighboring 1nn to 4nn vacancies in Cr matrix were obtained by first-principles method. The diffusion coeffcients of Cr, Cs and I in Cr matrix in the temperature range of Generation IV fast reactors around 500 - 1000 K were obtained by combining using Le Claire’s self-diffusion model, Bocquet’s oversized solute atoms model and Le Claire’s nine-frequency model, respectively. Data of density of states (DOS) of these atoms in different chemical environments are also presented.