Journal article

Authors list: Zahn, S; Janek, J; Mollenhauer, D

Publication year: 2017

Pages: A221-A225

Journal: Journal of The Electrochemical Society

Volume number: 164

Issue number: 2

DOI Link: https://doi.org/10.1149/2.0771702jes

Publisher: The Electrochemical Society

Abstract: 

The titanium-based anode material Li₄Ti₅O₁₂ is an alternative to carbon based anode materials in cells for fast charging lithium ion batteries (LIB). Li₄Ti₅O₁₂ exhibits a negligible volume change during Li-uptake to Li₇Ti₅O₁₂. In order to understand lithium diffusion in the solid state or at interfaces, first principles calculations can provide a detailed picture at the atomistic level. Therefore, it is important to know the preferred lithium substitution pattern of the materials, as lithium and titanium share the 16d Wyckoff positions in Li₄Ti₅O₁₂ and Li₇Ti₅O₁₂. We show by first principles calculations that strain inside the material is increased when lithium replaces titanium on the 16d Wyckoff positions in Li₄Ti₅O₁₂. This allows to predict the most stable Li substitution pattern of Li₄Ti₅O₁₂ for which the lithium atoms are distributed as homogeneous as possible over all planes of the system. Similarities and differences to Li₇Ti₅O₁₂ regarding the structural setup have been studied and discussed.

Harvard Citation style: Zahn, S., Janek, J. and Mollenhauer, D. (2017) A Simple Ansatz to Predict the Structure of Li4Ti5O12, Journal of The Electrochemical Society, 164(2), pp. A221-A225. https://doi.org/10.1149/2.0771702jes

APA Citation style: Zahn, S., Janek, J., & Mollenhauer, D. (2017). A Simple Ansatz to Predict the Structure of Li4Ti5O12. Journal of The Electrochemical Society. 164(2), A221-A225. https://doi.org/10.1149/2.0771702jes