Effects of dislocation on the performance of Si anode in Na and Mg-ion batteries

Abstract eng:
While the perfect Si can't be used to store Na and Mg interstitials in Na-ion batteries (NIBs) and Mg-ion batteries (MIBs), the defects of 30° partial dislocation caused by the mismatch strain may improve the performance of Si anode according to the multi-scale simulation results. It is found that deformation can provide more stable sites to accommodate impurities and enhance the binding strengths. Moreover, it is thermodynamically and kinetically favorable for Na and Mg concentrating in the defect areas. On the other side, those defects may restrict the diffusion of interstitials and turn into limiting factors of charge/discharge rate of NIBs and MIBs.

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