Fig. 2: Modeling investigations on the ion conduction mechanism. | Nature Communications

Fig. 2: Modeling investigations on the ion conduction mechanism.

From: Realizing long-cycling all-solid-state Li-In||TiS2 batteries using Li6+xMxAs1-xS5I (M=Si, Sn) sulfide solid electrolytes

Fig. 2

a, b Crystal structures of a LASI and b LASI-80Si after optimization based on first-principle DFT and MD simulation at 400 K. c, d Arrhenius plots of the ionic conductivity values as a function of temperatures for c LASI, d LASI-25Si, LASI-50Si, and LASI-80Si. e, f 3D Li-ion probability density distribution of e LASI at 1000 K and f LASI-80Si at 400 K in the selected three cages of one unit cell. The distinct inter-cage migration pathway for LASI and LASI-80Si is highlighted by the dotted circle. g, h 2D Li-ion probability density distribution of g LASI at 1000 K and h LASI-80Si at 400 K viewed from [001] direction. The doublet jump pathway (Li1(48 h)-Li2(24 g)-Li1(48 h)), intra-cage jump pathway (Li1(48 h)-Li3(48 h)-Li1(48 h), inter-cage jump pathway (Li1(48 h)-Li4(16e)-Li1(48 h) and new inter-cage jump pathway (Li3(48 h)-Li3(48 h)) are represented by the bidirectional arrows with light blue, light green, dark blue and dark green color, respectively, in the top left corner of (g) and (h). i, j Migration energy barrier in i single-ion migration mode for LASI and j multi-type migration modes for LASI-80Si. The corresponding Li-ion migration pathways along channel across multiple Li sites are shown in insets. k, l The 3D Li-ion probability density distribution in the 4 × 1 × 1 supercell of k LASI and l LASI-80Si at the same isosurface level. The Li-ion trajectories along a-axis is used for visual guidance. m–p Self van Hove correlation function of m LASI and n LASI-80Si, and distinct van Hove correlation function of o LASI and p LASI-80Si during MD simulations at 600 K.

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