2026-10-14T04:54:02Z https://www.scidb.cn/oai

10.57760/sciencedb.16986 2024-03-20T11:20:21Z

2024-03-20 Data of First-principles study of diffusion behaviors of Cs and I in Cr coating doi:10.57760/sciencedb.16986 en 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. First-principles calculation; Fuel Cladding Chemical Interaction; Cr coating; Fission product; Diffusion; Grain boundary Shuying Lin Wenguan Liu Yu Ma RESTRICTED dataset http://www.doi.org/https://doi.org/10.1007/s41365-024-01460-y Science Data Bank