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- W3149015443 abstract "Li 4 SiO 4 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 V O 0 , V O 2+ , and V Li 0 , 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. V O 2+ and V Li 0 can capture interstitial He atoms, and it is difficult to escape the vacancies, thereby increasing the nucleation center of He atoms. V O 0 promotes the diffusion of He atoms in the interstitial space, which will cause small helium bubbles to merge more easily." @default.
- W3149015443 created "2021-04-13" @default.
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- W3149015443 date "2021-07-01" @default.
- W3149015443 modified "2023-09-24" @default.
- W3149015443 title "Ab initio study of helium in Li4SiO4 crystals: Electronic properties, migration, and vacancy capture mechanism" @default.
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- W3149015443 doi "https://doi.org/10.1016/j.ceramint.2021.04.031" @default.
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