Fig. 5: Nudged elastic band (NEB) calculation of concerted Li transport in Li10GeP2S12 (LGPS) electrolytes. | npj Computational Materials

Fig. 5: Nudged elastic band (NEB) calculation of concerted Li transport in Li10GeP2S12 (LGPS) electrolytes.

From: A pre-trained deep potential model for sulfide solid electrolytes with broad coverage and high accuracy

Fig. 5

Hopping energy barrier of a the concerted Li+ ion motion along the c-axis and b the Li+ ion diffusion with a kick-off mechanism in the ab-plane of LGPS electrolyte. The hopping energy barriers calculated with universal force fields fine-tuned with DPA-SSE are presented for comparison, along with the results from the base models, indicated by thin dotted lines of the same color. NEB results by PBE DFT calculations are shown as red dotted lines. c Experimental and simulated diffusion coefficient (D) of LGPS electrolyte obtained from AIMD, DPA-SSE, fine-tuned universal force fields, and their base models.

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