# Ion diffusion driven by dynamic lattice deformations in perovskite solid electrolytes

https://mdr.nims.go.jp/datasets/b18e9f49-6cdd-4775-89cc-e82d09fd2114

## File

- [LLTO_main.pdf](https://mdr.nims.go.jp/filesets/eaba9c2f-799a-4130-8406-1316e74d6492/download) ([Detail](https://mdr.nims.go.jp/filesets/eaba9c2f-799a-4130-8406-1316e74d6492.md))

## Id

b18e9f49-6cdd-4775-89cc-e82d09fd2114

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-12-16T08:48:41.090943Z

## Updated at

2026-04-30T03:01:11.491392Z

## Published at

2026-07-29T23:29:17.831733Z

## Doi

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

## First published url

https://doi.org/10.1039/d5ta03232f

## Date published

2025-07-30

## Recorded date published

2025-9-16

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Ion diffusion driven by dynamic lattice deformations in perovskite solid
    electrolytes
  title_type: original
  lang: en

## Description

- description: 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.
  description_type: abstract
  lang: und

## Creator

- name: Bo Gao
  role: author
  orcid: https://orcid.org/0000-0003-1183-656X
- name: Randy Jalem
  role: author
  orcid: https://orcid.org/0000-0001-9505-771X
- name: Yoshitaka Tateyama
  role: author
  orcid: https://orcid.org/0000-0002-5532-6134

## Contact agent



## Publisher

organization: Royal Society of Chemistry (RSC)

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## Keyword

- subject: all solid state batteries
  schema: not_defined
- subject: solid electrolytes
  schema: not_defined
- subject: first-principles calculations
  schema: not_defined
- subject: molecular dynamics simulations
  schema: not_defined
- subject: machine learning interatomic potentials
  schema: not_defined

## Rights

- identifier: http://rightsstatements.org/vocab/InC/1.0/

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## Data origin

- data_origin_type: other

## Embargo

start_date: 2025-07-30
end_date: 2026-07-30

## Journal

- title: Journal of Materials Chemistry A
  issn: '20507488'
  volume: '13'
  issue: '36'
  start_page: 30370
  end_page: 30381

## Conference



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## Funding

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

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## Fileset

- id: eaba9c2f-799a-4130-8406-1316e74d6492
  filename: LLTO_main.pdf
  content_type: application/pdf
  size: 2933735
  md5: 9329a176f73b567066623798be68262c

## Thumbnail

fileset_id: eaba9c2f-799a-4130-8406-1316e74d6492
filename: LLTO_main.pdf