Ab initio study of helium in Li4SiO4 crystals: Electronic properties, migration, and vacancy capture mechanism

Li4SiO4 crystal is a candidate material for tritium breeder material. Vacancy defects and He atoms will be produced in the crystal after neutron irradiation in fusion reactor. In previous research, we learned vacancy defects mainly include VO0, VO2+, and VLi0, meanwhile, He atoms are easy to migrate and aggregate in the crystal. In order to understand the relationship between vacancy defects and He atoms, we use density functional theory (DFT) to study the interaction mechanism between vacancy and He atom. The results show that the local stable sites of He atoms are related to the surrounding charge distribution. VO2+ and VLi0 can capture interstitial He atoms, and it is difficult to escape the vacancies, thereby increasing the nucleation center of He atoms. VO0 promotes the diffusion of He atoms in the interstitial space, which will cause small helium bubbles to merge more easily.