Issue 10, 2023

The role of cation size in the ordered–disordered phase transition temperature and cation hopping mechanism based on LiCB11H12

Abstract

Complex hydrides are of great interest for being potential candidates for the solid electrolyte of all-solid-state batteries owing to their exceptionally high ionic conductivity at high temperatures. Hereafter, we study a model system (LiCB11H12) using molecular dynamics (MD) simulations based on a reported force field to investigate the role of cation size in the ordered–disordered phase-transition temperature (Ttran) and cationic diffusion. The MD results indicate that the lowering of Ttran is due to the high cell volume (by introducing a large-size cation) that eases the anionic rotation. The results are further confirmed by performing a few additional MD simulations by keeping a fixed cation size while varying cell volumes. In addition, the study provides insights into the cationic density distribution, the bottlenecks of the cationic path, and its hopping mechanism with increasing cationic sizes. These findings are of fundamental importance for achieving a lower transition temperature and higher cationic diffusion for practical applications.

Graphical abstract: The role of cation size in the ordered–disordered phase transition temperature and cation hopping mechanism based on LiCB11H12

Supplementary files

Article information

Article type
Paper
Submitted
29 sep 2022
Accepted
21 mrt 2023
First published
03 apr 2023
This article is Open Access
Creative Commons BY-NC license

Mater. Adv., 2023,4, 2269-2280

The role of cation size in the ordered–disordered phase transition temperature and cation hopping mechanism based on LiCB11H12

K. Sau, S. Takagi, T. Ikeshoji, K. Kisu, R. Sato and S. Orimo, Mater. Adv., 2023, 4, 2269 DOI: 10.1039/D2MA00936F

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