Speaker
Description
The NASICON-type LiTi₂(PO₄)₃ solid electrolyte is amongst the most promising electrolytes for solid-state batteries due to its broad electrochemical stability window and strong chemical durability. However, its relatively low ionic conductivity remains a major limitation for practical applications, hindering further development of LiTi₂(PO₄)₃-based technologies. Studies have shown that reducing the active particle size enhances solid-state electrolyte conductivity by increasing electrode-electrolyte contact and shorten the Li⁺ diffusion path. In this study, molecular dynamics simulations are employed to investigate the diffusion coefficients of Li, Ti, P, and O atoms and the lithium-ion conductivity of the LiTi₂(PO₄)₃ nanosphere. The LiTi₂(PO₄)₃ nanosphere was generated using the METADISE code, and the temperature-dependent simulations were conducted under the NVT ensemble from 5 K to 2000 K. The diffusion coefficient increased with temperature for all atomic species, with a notable decline observed at 300 K, possibly caused by the lithium redistribution between the M1 and M2 sites that takes place at 270 K. Furthermore, the lithium-ion conductivity of the LiTi₂(PO₄)₃ nanosphere at room temperature was determined to be 5.297 × 10⁻¹ S/cm using the Nernst-Einstein equation, which is three orders of magnitude higher than that of the bulk material (2.41 × 10⁻⁴ S/cm). The findings of this study indicate that indeed reducing the particle size of materials can enhance their performance since the nanosphere architecture of the LiTi₂(PO₄)₃ shows improved lithium-ion transport properties, potentially improving the performance of solid-state batteries.
| Apply for student award at which level: | MSc |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |
