Figure 9
From: Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries
Li+ ion conductivities in Li7La3Zr2O12 as derived from mean square displacements of NPT MD (constant temperature, constant pressure molecular dynamic) simulations (NVT MD (constant temperature, constant volume molecular dynamic) simulations in the case of tetragonal samples below 400 K): dark triangles: heating run from tetragonal phase at 273 to 1500 K; light blue triangles: subsequent cooling to 300 K. Overall qualitative trends are in excellent agreement with experimentally measured conductivities (black diamonds and circles). Reproduced with permission from Adams et al.109
