Science Advances

Supplementary Materials

This PDF file includes:

  • Diffusion model in the Li insertion and extraction
  • DFT calculations of Si-Ge alloy
  • DFT calculations of Si-Sn alloy
  • Characterizations of Si-Ge alloy with various atomic ratios
  • Characterizations of Si-Sn alloy anodes
  • Fig. S1. Schematic of diffusion modeling in lithiation and delithiation processes.
  • Fig. S2. Relationship between average scaled bond orders BOavers and the atomic ratio Si to Ge in Li15Si4−xGex.
  • Fig. S3. Relationship between average scaled bond orders BOavers versus the atomic ratio of Si to Sn in Li15Si4−xSnx (x = 0, 0.25, 0.5, 1.0, and 4.0) alloys.
  • Fig. S4. SEM images of the obtained particles after ball milling.
  • Fig. S5. The electrochemical performance of Si-Ge electrodes with various atomic ratios.
  • Fig. S6. SEM of top view and cross-sectional view of electrodes based on Si-Ge alloy with various atomic ratios before and after initial cycle.
  • Fig. S7. TEM images of the SEI after initial cycle of Si2.6Ge, SiGe2.7, and Ge, respectively.
  • Fig. S8. EIS results of Si2.6Ge, SiGe2.7, and Ge electrodes after initial cycle.
  • Fig. S9. The voltage profile of various Si-Sn alloy electrodes in the first cycle and statistic CE.
  • Table S1. Space group, experimental, and first-principles (GGA) calculated lattice parameters (Å) of Li15Si4−xGex.
  • Table S2. The Li migration energy barriers (eV) along two sets of pathways in Li15Si4−xGex.
  • Table S3. Space group, experimental, and first-principles (GGA) calculated lattice parameters (Å) of Li15Si4−xSnx (x = 0.25, 0.5, 1.0, and 4.0) alloys and their scaled BOs and number (α and β) of Li-Si and Li-Li covalent bonds on each Li atom.
  • Table S4. The Li migration energy barriers (eV) along two sets of pathways in Li15Si4−xSnx.
  • Table S5. The LiSEI, trapped Li, and η for the different Si-Sn anodes after initial cycle based on ICP test.

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