The accepted manuscript of our new paper on gallium doping in LLZrO battery materials is now available online:
* R. Jalem, [M.J.D. Rushton](/groupmembers/michael), W. Manalastas Jr, M. Nakayama, T. Kasuga, J.A. Kilner, and [Robin W. Grimes](/groupmembers/robin), "Effects of Gallium Doping in Garnet-Type Li~7~La~3~Zr2O~12~ Solid Electrolytes ", *Chemistry of Materials* (2015). [doi:10.1021/cm5045122][doi]
![Percolation Pathways in LLZrO][image]
The paper is the result of an ongoing collaboration between the group and Dr. Randy Jalem. Randy originally spent several months with us at Imperial whilst visiting us as a PhD student from Nagoya Institute of Technology (Japan) and we would like to thank him and the other authors for all their hard work in bringing this to completion.
**Research highlights:**
* LLZrO is a candidate for use as solid electrolytes in battery applications.
* The effects of Ga doping on the structure are considered.
* Ga is found to stabilise the cubic phase.
* The connectivity of Li percolation networks in LLZrO are visualised.
## Abstract
Garnet-type Li~7~La~3~Zr2O~12~ (LLZrO) is a candidate solid electrolyte material that is now being intensively optimized for application in commercially competitive solid state Li^+^ ion batteries. In this study we investigate, by force-field-based simulations, the effects of Ga^3+^ doping in LLZrO. We confirm the stabilizing effect of Ga^3+^ on the cubic phase. We also determine that Ga^3+^ addition does not lead to any appreciable structural distortion. Li site connectivity is not significantly deteriorated by the Ga^3+^ addition (>90% connectivity retained up to x = 0.30 in Li^7–3x^Ga^x^La^3^Zr^2^O^12^). Interestingly, two compositional regions are predicted for bulk Li^+^ ion conductivity in the cubic phase: (i) a decreasing trend for 0 ≤ x ≤ 0.10 and (ii) a relatively flat trend for 0.10 < x ≤ 0.30. This conductivity behaviour is explained by combining analyses using percolation theory, van Hove space time correlation, the radial distribution function, and trajectory density.
[doi]: http://dx.doi.org/10.1021/cm5045122
[image]: /posts/new-paper-effects-of-gallium-doping-in-garnet-type-li7la3zr2o12-solid-electrolytes/percolation.jpg