Fig. 1: Schematic diagrams of Si/Li interface models. | npj Computational Materials

Fig. 1: Schematic diagrams of Si/Li interface models.

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

Fig. 1: Schematic diagrams of Si/Li interface models.

a–d The aSi/Li, cSi(100)/Li, cSi(110)/Li, and cSi(111)/Li interface models at the initial state (t = 0 ns) and the finial state (t = 5 ns). The four snapshots on the left represent the top view (vertical to the interface) of the Si-Li interface models. The upper and bottom snapshots on the right in (a–d) represent the initial and the interdiffusion structures of our MD trajectories. The interdiffusion structures are obtained by DeePMD simulations at 500 K. The yellow and blue balls represent Si and Li atoms, respectively. e A schematic diagram illustrating the definitions of different regions in the Si/Li interface model after interdiffusion.

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