![]() 6–8 The lithium based ceramics, such as Li 2O, LiAlO 2, Li 2TiO 3, Li 2SiO 3, Li 2ZrO 3, Li 2SnO 3 and more recently Li 4SiO 4, have been considered as the favorable candidates of tritium breeders in helium cooled solid pebble bed (HCSPB) design. The tritium breeders are the key materials of a deuterium-tritium fusion reactor because of the need of tritium self-sufficient. We also investigated the process of tritium recovery by discussing the interaction between interstitial H and Li-vacancy, O-vacancy, and found that H O + and H Li 0 are the most common H related defects during radiation process. Moreover, substitutional H O are stable in +1 charge states. The interstitial hydrogen isotopes (H i) and substitutional H Li are stable in the charge states +1, 0 for most of the range of Fermi level, respectively. We found that Li-vacancies will dominate among all vacancies in neutral charge state under radiation conditions and the O, Li, and Si vacancies (V O,V Li,V Si) are stable in charge states +2, -1, -4 for most of the range of Fermi level, respectively. Formation energies of possible charge states of hydrogen isotopes substitution for Li and O are also calculated. Formation energies of all possible charge states of Li, Si and O vacancies are calculated using DFT methods. The band gap of Li 4SiO 4 is determined by UV-Vis diffuse reflectance spectroscopy experiments. ![]() In present study, various kinds of vacancies and hydrogen isotopes related point defects in Li 4SiO 4 are investigated through density functional theory (DFT) calculations. Radiation induced vacancies and hydrogen isotope related impurities are the major types of point defects in this breeder material. The Li 4SiO 4 is a promising breeder material for future fusion reactors.
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