Tritium trapping at point defects is a major issue concerning tritium extraction efficiency in solid state breeder materials in future fusion reactors. Here, tritium trapping behaviors at oxygen vacancies in Li₄SiO₄ have been investigated by density functional theory simulations. Formation energies have been calculated to determine the stability of defects in various charge states. Density of states, charge distribution and atomic charge has been calculated to investigate the mechanism of defect formation. The results showed that the neutral and 2 + charged oxygen vacancies are the most stable species and are both diamagnetic. The 1 + charged paramagnetic oxygen vacancy (E′ center) is less stable. In addition, the tritium-trapped O-vacancy is most stable when the defect complex is 1 + charged. The trapped tritium is bonded to Si forming a T-SiO₃ unit. Other charge states of the complex may lead to unstable defect structures and high formation energies, forcing tritium to escape the vacancy.

defects在点缺陷处的俘获是与未来聚变反应堆中固态育种材料中tri提取效率有关的主要问题。在此，Li ₄ SiO _4中的氧空位处的trap俘获行为已经通过密度泛函理论模拟进行了研究。已经计算出形成能以确定在各种电荷状态下缺陷的稳定性。计算了状态的密度，电荷分布和原子电荷，以研究缺陷形成的机理。结果表明，中性和2 +带电的氧空位是最稳定的物种，并且都是抗磁性的。带1 +电荷的顺磁性氧空位（E'中心）不稳定。此外，当缺陷配合物为1 +荷电时，-捕获的O空位最稳定。捕获的tri与Si结合形成T-SiO ₃单元。配合物的其他电荷状态可能导致不稳定的缺陷结构和较高的形成能，从而迫使tri逸出空位。