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説明:

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.

権利情報:

• In Copyright
  

キーワード: all solid state batteries, solid electrolytes, first-principles calculations, molecular dynamics simulations, machine learning interatomic potentials

刊行年月日: 2025-07-30

出版者: Royal Society of Chemistry (RSC)

掲載誌:

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

研究助成金:

• 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

原稿種別: 著者最終稿 (Accepted manuscript)

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

公開URL: https://doi.org/10.1039/d5ta03232f

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更新時刻: 2026-04-30 12:01:11 +0900

MDRでの公開時刻: 2026-07-30 08:29:17 +0900