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Molecular dynamics simulations are conducted on  β -LiTiOand LiSiOto compare several of their radiation damage-related properties at 0 K. Overall, LiTiOwas found to be more tolerant to irradiation damage than LiSiO, which is in qualitative agreement with recent experiments. For instance, LiTiOwas found to amorphize at 0.55 dpa, while LiSiOamorphized at 0.25 dpa itself. Including the polarization of the O atom while modeling cascades in LiTiOwas found to predict a more realistic cascade behavior and defect production. The threshold displacement energies and diffusion coefficients of atoms were calculated for both the materials. Li diffusion was found to be highest when compared to other atoms. For LiSiO, the existing interatomic potential predicted an Li diffusion coefficient which is nearly two orders of magnitude higher than what is seen for LiTiO. Moreover, this potential predicted Li diffusion at temperatures as low as 583K, making it impossible to compare finite temperature primary damage with LiTiO.

Primary radiation damages in Li 2 TiO 3 and Li 4 SiO 4 : a comparison study using molecular dynamics simulation