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