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Dominant factor analysis of ionic conduction in solids based on the spectral graph theory

Research Project

Project/Area Number 20H02422
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Review Section Basic Section 26010:Metallic material properties-related
Research InstitutionKyoto University

Principal Investigator

Toyoura Kazuaki  京都大学, 工学研究科, 准教授 (60590172)

Project Period (FY) 2020-04-01 – 2023-03-31
Project Status Completed (Fiscal Year 2022)
Budget Amount *help
¥17,940,000 (Direct Cost: ¥13,800,000、Indirect Cost: ¥4,140,000)
Fiscal Year 2022: ¥3,120,000 (Direct Cost: ¥2,400,000、Indirect Cost: ¥720,000)
Fiscal Year 2021: ¥6,370,000 (Direct Cost: ¥4,900,000、Indirect Cost: ¥1,470,000)
Fiscal Year 2020: ¥8,450,000 (Direct Cost: ¥6,500,000、Indirect Cost: ¥1,950,000)
Keywordsスペクトラルグラフ理論 / イオン伝導 / ポテンシャルエネルギー曲面
Outline of Research at the Start

本研究では,結晶内部に形成される多様で複雑なイオン伝導経路網をスペクトラルグラフ理論に基づいて解析することで,結晶構造とイオン伝導性の相関を理解する新しい方法論の構築を目指す.また,これまで系統的に行ってきた種々酸化物結晶中におけるプロトン伝導経路の第一原理解析結果に本手法を適用することで,ホスト酸化物の結晶構造とプロトン伝導性の相関を包括的に理解し,新規プロトン伝導性酸化物の材料探索・設計に繋げる.

Outline of Final Research Achievements

Ionic conductors are indispensable for any electrochemical device, such as various batteries and gas sensors, and their ionic conductivities play a key role in determining the device performance. Therefore, many researchers explore new materials exhibiting high ionic conductivity. However, the materials development is still dominated by the experience and intuition of individual researchers, and a large part of the huge search space remains unexplored. In the present study, we developed a new methodology to understand ionic conduction in crystals by analyzing ion-conducting networks using the spectral graph theory, which analyzes complex networks such as the networks of internet and transportation.

Academic Significance and Societal Importance of the Research Achievements

本研究では,インターネットや交通網などの複雑なネットワークを解析するスペクトラルグラフ理論を用いて結晶内部に形成されるイオン伝導経路網を解析することで,固体内のイオン伝導を理解する新しい方法論の構築を目指すものである.これは,固体イオニクス分野と情報科学分野の融合領域という観点で学術的意義は極めて高い.また,固体内のイオン伝導を包括的に理解する新しい方法論は新材料探索・設計指針に繋がることから,燃料電池や各種二次電池などエネルギー貯蔵技術の開発を加速するものである.このように,持続可能なエネルギー社会実現にも貢献するという点で社会的意義も有している.

Report

(4 results)
  • 2022 Annual Research Report   Final Research Report ( PDF )
  • 2021 Annual Research Report
  • 2020 Annual Research Report
  • Research Products

    (6 results)

All 2022 2021 Other

All Journal Article (2 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 2 results) Presentation (3 results) (of which Int'l Joint Research: 1 results,  Invited: 3 results) Remarks (1 results)

  • [Journal Article] Protonic Conduction in La2NiO4+delta and La2-xAxNiO4+delta (A = Ca, Sr, Ba) Ruddlesden-Popper Type Oxides2022

    • Author(s)
      Peng Zhong, Kazuaki Toyoura,* Lulu Jiang, Lubing Chen, Sara Adeeba Ismail, Naoyuki Hatada, Truls Norby,* and Donglin Han*
    • Journal Title

      Adv. Energy Mater.

      Volume: 12 Issue: 22

    • DOI

      10.1002/aenm.202200392

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Theoretical study on proton diffusivity in Y-doped BaZrO3 with realistic dopant configurations2021

    • Author(s)
      Fujii Takeo、Toyoura Kazuaki、Uda Tetsuya、Kasamatsu Shusuke
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 23 Issue: 10 Pages: 5908-5918

    • DOI

      10.1039/d0cp06035f

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Presentation] Efficient Exploration of Potential Energy Surfaces by Machine Learning2022

    • Author(s)
      Kazuaki Toyoura
    • Organizer
      IUMRS-ICYRAM 2022
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 第一原理計算で紐解く固体内プロトン伝導の微視的描像2022

    • Author(s)
      豊浦 和明
    • Organizer
      第16回固体イオニクスセミナー
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] 機械学習を用いたポテンシャルエネルギー曲面の高効率探索2021

    • Author(s)
      豊浦 和明
    • Organizer
      日本金属学会2021年秋期講演大会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Remarks] マスター方程式に基づいた拡散係数算出プログラム (MASTEQ)

    • URL

      https://github.com/KazuakiToyoura/MASTEQ/

    • Related Report
      2021 Annual Research Report

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Published: 2020-04-28   Modified: 2024-01-30  

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