Multi-scale simulation of the stability and diffusion of lithium in the presence of a 90° partial dislocation in silicon

@inproceedings{Wang2014MultiscaleSO,
  title={Multi-scale simulation of the stability and diffusion of lithium in the presence of a 90° partial dislocation in silicon},
  author={Chien-Jen Wang and Lijun Yang and Wei Zhao and Qingyuan Meng and Guo-xun Wu and Wang Baolai and Chenliang Li},
  year={2014}
}
The stable positions, binding energies, and dynamic properties of Li impurity in the presence of a 90° partial dislocation in Si have been studied by using the multi-scale simulation method. The corresponding results are compared with the defect-free Si crystal in order to reflect how the dislocation defect affects the performances of Li-ion batteries (LIBs) at the atomic level. It is found that the inserted Li atom in the dislocation core and nearest regions is more stable, since the binding… CONTINUE READING
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