First-Principles Study of Tritium Diffusion in the LiTaO Crystal.

LiTaO with a high melting point, good thermal stability, and higher lithium content has become a possible choice for breeder materials, which have potential applications in future fusion reactors. Perfect and defect crystal models of LiTaO are set up, and all of the tritium-diffusion pathways have been studied by the first-principles method. The activation energy barriers of different diffusion pathways are calculated and analyzed considering the pathway length and tritium-oxygen interactions.