Journal article Ion diffusion driven by dynamic lattice deformations in perovskite solid electrolytes
Bo Gao (author) (Search by this author)
ORCID https://orcid.org/0000-0003-1183-656X (unauthenticated)
ORCID ; ORCID SAMURAI ; ORCID SAMURAI
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Bo Gao, Randy Jalem, Yoshitaka Tateyama. Ion diffusion driven by dynamic lattice deformations in perovskite solid electrolytes. Journal of Materials Chemistry A. 2025, 13 (36), 30370-30381. https://doi.org/10.1039/d5ta03232f

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(abstract)

The solid electrolyte (SE) is a crucial component of all-solid-state batteries. Development of SEs with high ion conductivity needs an in-depth understanding of ion diffusion mechanisms. Recently, the influence of lattice dynamics on ion diffusion in Li-ion conductors has attracted widespread attention. In this study, we intensively investigated the ion diffusion mechanism in LixLa(2−x)/3TiO3 perovskite by means of highly efficient machine learning-based molecular dynamics simulations. We revealed that dynamic lattice deformation can trigger ion hopping, while local distortions of TiO6 octahedra adversely affect longrange ion diffusion. Based on the acquired design principles, a new model was constructed, which exhibits an encouragingly high ion conductivity for perovskite SEs. Besides, a new concerted diffusion mechanism with lattice deformation as the medium has been uncovered. This study provides a new mechanism demonstrating how lattice dynamics contributes to ion diffusion, potentially paving the way for developing high-performance SEs.

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Keyword: all solid state batteries, solid electrolytes, first-principles calculations, molecular dynamics simulations, machine learning interatomic potentials

Date published: 2025-07-30

Publisher: Royal Society of Chemistry (RSC)

Journal:

  • Journal of Materials Chemistry A (ISSN: 20507488) vol. 13 issue. 36 p. 30370-30381

Funding:

  • National Natural Science Foundation of China 12304016
  • Ministry of Education, Culture, Sports, Science and Technology JPMXP1020230325
  • Ministry of Education, Culture, Sports, Science and Technology JPMXP1020230327
  • Co-creation place formation support program JPMJPF2016
  • Japan Society for the Promotion of Science JP21K14729
  • Japan Society for the Promotion of Science JP24H02203

Manuscript type: Author's version (Accepted manuscript)

MDR DOI: https://doi.org/10.48505/nims.6030

First published URL: https://doi.org/10.1039/d5ta03232f

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Updated at: 2026-04-30 12:01:11 +0900

Published on MDR: 2026-07-30 08:29:17 +0900

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