Fig. 6: Li diffusivity in garnet Li3La3Te2O12.
From: CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling
The CHGNet simulation accurately reproduces the dramatic increase in Li-ion diffusivity (D) when a small amount of extra Li is stuffed into the garnet structure, qualitatively matching the activated diffusion network theory and agreeing well with the DFT-computed activation energy (Ea). The unstuffed Li3La3Te2O12 structure is shown for reference.
