Fig. 4: Computational simulations of Ag exsolution.
From: Silver exsolution from Li-argyrodite electrolytes for initially anode-free all-solid-state batteries
a AIMD-simulated Li ion distribution map (gray) of the equal probability density over 400 ps, along with the Ag+ diffusion trajectory (blue) spotted at every 100 fs for 50 ps. (Right) Schematic representation of intra-cage and inter-cage diffusion pathways across the Li 48 h cage face. The gray and blue spheres represent Li and Ag atoms, respectively. b AIMD-simulated inter-cage diffusion trajectory maps of Li and Ag ions in larger crystallographic dimensions. c Calculated partial density of state of the bulk and grain boundary structures of Li5.25Ag0.75PS5Cl.
