Trapping Hydrogen Atoms in Vacancies of LiTiO Crystal: A First-Principles Study.

The hydrogen atom capacity in the vacancies of the LiTiO crystal is systematically studied by the first-principles method to evaluate its tritium release performance as a solid breeder material in nuclear fusion reactors. The adsorption process of adding hydrogen atoms one by one in the vacancy are investigated to find the possible adsorption sites of the hydrogen atoms in the vacancy. The charge transfer and density of states analysis are performed to reveal the form of a hydrogen-hydrogen dimer in the vacancy.

Tritium diffusion in a LiTiO crystal terminated with the (001) surface from first-principles calculations.

The tritium release behavior of the Li2TiO3 crystal has become an important index to evaluate its comprehensive performance as a solid breeder material in nuclear fusion reactors. The tritium diffusion on the surface (surface diffusion) and diffusion from the inside to the surface (hopping diffusion) in Li2TiO3 crystals with a 1/3-Li(001) surface are systematically investigated by the first-principles method. Possible adsorption sites, diffusion pathways and energy barriers of surface diffusion and hopping diffusion have been calculated and analyzed, respectively.