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Nanostructured Si is the most promising high-capacity anode material tosubstantially increase the energy density of Li-ion batteries. Among theremaining challenges is its low rate capability as compared to conventionalmaterials. To understand better what controls the diffusion of Li in theamorphous Li-Si alloy, we use a novel machine-learning potential trained onmore than 40,000 ab-initio calculations and nanosecond-scale molecular dynamicssimulations, to visualize for the first time the delithiation of entire LiSinanoparticles. Our results show that the Si host is not static but undergoes adynamic rearrangement from isolated atoms, to chains, and clusters, with the Lidiffusion strongly governed by this Si rearrangement. We find that the Lidiffusivity is highest when Si segregates into clusters, so that Li diffusionproceeds via hopping between the Si clusters. The average size of Si clustersand the concentration range over which Si clustering occurs can thus functionas design criteria for the development of rate-improved anodes based onmodified Si.

Atomic-scale factors that control the rate capability of nanostructured amorphous Si for high-energy-density batteries