Fig. 3: Number density distributions of Si and Li atoms. | npj Computational Materials

Fig. 3: Number density distributions of Si and Li atoms.

From: What drives the heterogeneous interdiffusion in the Li-Si interfacial region of Si anodes: the Li flux or the Si flux?

Fig. 3: Number density distributions of Si and Li atoms.

a–d The number density (yellow and purple lines) and average number density (orange and dark-blue dotted lines) distributions along the z axis for the aSi/Li, cSi(100)/Li, cSi(110)/Li, and cSi(111)/Li interface models. Each line analyzes the finial 200 configurations of the 5 ns DeePMD simulations. Li-Si interface morphologies of the four models are also shown in the inset figures. The light blue/orange shaded areas (whose ranges are indicated by the black arrows at top of each figure panel) show regions where the average number density of Li/Si atoms changes from 10 to 90%. Note: the spatial position of simulation cells along the z axis is represented by the bin number, and we only show part of the atomic structures of Li/Si and Li-Si interdiffusion regions in this figure for simplicity.

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