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Dft Study On The Li Mobility In Li-Ion-Based Solid-State Electrolytes, Shafiqul Islam

MSU Graduate Theses

I have investigated the diffusion mechanisms of Li-ion in amorphous lithium phosphite (LiPO₃) with addition of sulphur. By applying the nudge elastic band (NEB) method in crystal LiPO₃ and Li₃PO₄, I confirmed the easing of diffusion pathways for Li ion in LiPO₃ which is consistent with the previous theoretical finding[1]. From the diffusion study in 0.5 Li₂O- 0.5 P₂O₅ and 0.4 Li₂SO₄ – 0.6 (Li₂O-P₂O₅) melts above 3000K performed with ab-initio molecular dynamics (AIMD), produces identical outcome as …