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Updated: Jun 20, 2025

Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques
Published on: November 11, 2013
The Li2Ti6O13 and Li2Zr6O13 composite as a high-performance anode for alkali-ion batteries: a molecular dynamics
Yohandys A Zulueta1, Minh Tho Nguyen2,3, My Phuong Pham-Ho4,5
1Departamento de Física, Facultad de Ciencias Naturales y Exactas, Universidad de Oriente Santiago de Cuba CP 90500 Cuba.
Abstract:
The current development of technology has highlighted the necessity of compounds that enhance the durability and performance of alkali-ion batteries. The anodes of these batteries need to overcome the challenges of low dc-conductivity at ambient temperatures and interfacial resistance between the solid-state electrolyte. By conducting large-scale molecular dynamics simulations, we investigated the transport properties of Li2Ti6O13 and Li2Zr6O13 mono- and bi-crystals, as well as Li2Ti6O13@Li2Zr6O13 composites. While the monocrystalline and bi-crystalline Li2Zr6O13 show similar transport properties, the composite materials, combining both compounds, exhibit the highest diffusion coefficients and dc-conductivity. The transport properties of the composite materials are found to be significantly higher than those mono- and bi-crystalline samples due to the Li interstitial mechanism and the presence of grain boundaries. Our study offers valuable insights for the development of high-performance energy storage materials.
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