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

Molecular dynamics simulations are conducted on β-Li (Formula presented.) TiO (Formula presented.) and Li (Formula presented.) SiO (Formula presented.) to compare several of their radiation damage-related properties at 0 K. Overall, Li (Formula presented.) TiO (Formula presented.) was found to be more tolerant to irradiation damage than Li (Formula presented.) SiO (Formula presented.), which is in qualitative agreement with recent experiments. For instance, Li (Formula presented.) TiO (Formula presented.) was found to amorphize at 0.55 dpa, while Li (Formula presented.) SiO (Formula presented.) amorphized at 0.25 dpa itself. Including the polarization of the O atom while modeling cascades in Li (Formula presented.) TiO (Formula presented.) was 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 Li (Formula presented.) SiO (Formula presented.), the existing interatomic potential predicted an Li diffusion coefficient which is nearly two orders of magnitude higher than what is seen for Li (Formula presented.) TiO (Formula presented.). Moreover, this potential predicted Li diffusion at temperatures as low as 583K, making it impossible to compare finite temperature primary damage with Li (Formula presented.) TiO (Formula presented.).