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Visualization of defect structure in functional oxide by total scattering analysis using interatomic potential

Research Project

Project/Area Number 17K14815
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Inorganic materials/Physical properties
Research InstitutionTokyo University of Science

Principal Investigator

Kitamura Naoto  東京理科大学, 理工学部先端化学科, 講師 (10453812)

Project Period (FY) 2017-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2018: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2017: ¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Keywords2体分布関数 / 格子欠陥 / 酸化物イオン伝導体 / 第一原理計算 / 構造・機能材料
Outline of Final Research Achievements

To reveal relationship between atomic configurations and oxide-ion conduction properties in solid electrolytes for a solid oxide fuel cell, total scattering data of the electrolytes were analyzed by a reverse Monte Carlo modeling using interatomic potentials. As a result, this study could obtain detailed information on distributions of defects (vacancy and substituent elements) and local structures around the defects in oxide-ion conductors such as lanthanum silicates, and then clarify effects of the defect structures on the ionic conduction properties.

Academic Significance and Societal Importance of the Research Achievements

固体酸化物型燃料電池は低環境負荷の発電システムとして注目されているが、その幅広い普及のためには、既存の物質よりも優れた酸化物イオン伝導性を示す物質の創製が必要である。本研究では新しい原子配列の解析手法を確立し、酸化物イオン伝導性を向上させるための方針を検討した。近年の燃料電池に対する需要を考慮すると、本研究で得られた成果は学術的・社会的に重要である。

Report

(3 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Research-status Report
  • Research Products

    (9 results)

All 2018 2017 Other

All Presentation (8 results) (of which Int'l Joint Research: 4 results,  Invited: 2 results) Remarks (1 results)

  • [Presentation] Local Structures of Crystalline Ionic Conductors Used for Electrochemical Devices2018

    • Author(s)
      Naoto Kitamura, Naoya Ishida, Yasushi Idemoto
    • Organizer
      THERMEC'2018
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Local Structure Analysis on Na0.5Bi0.5TiO3-Based Materials with Perovskite Structure2018

    • Author(s)
      Naoto Kitamura, Naoya Ishida, Yasushi Idemoto
    • Organizer
      RMC Conference 7
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] High-throughput modelling of defect structures of oxide-ion conductors2018

    • Author(s)
      Naoto Kitamura, Naoya Ishida, Yasushi Idemoto
    • Organizer
      10th International Workshop on Combinatorial Materials Science and Technology
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] La9.33(Si,M)6O26系酸化物イオン伝導体の平均・局所構造解析2018

    • Author(s)
      北村 尚斗、上原 卓也、石田 直哉、井手本 康
    • Organizer
      日本セラミックス協会第31回秋季シンポジウム
    • Related Report
      2018 Annual Research Report
  • [Presentation] ランタンシリケート系酸化物イオン伝導体の Si サイト置換と平均・局所構造解析2018

    • Author(s)
      上原 卓也、北村 尚斗、石田 直哉、井手本 康
    • Organizer
      日本セラミックス協会2019年年会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 全散乱測定によるペロブスカイト型Na0.5Bi0.5TiO3の原子配列モデリング2018

    • Author(s)
      北村 尚斗,林 直弥,石田 直哉,井手本 康
    • Organizer
      第31回日本放射光学会年会・放射光科学合同シンポジウム
    • Related Report
      2017 Research-status Report
  • [Presentation] Defect Structure Modeling of Crystalline Oxide-Ion Conductors by the Pair Distribution Function Analysis2017

    • Author(s)
      Naoto Kitamura
    • Organizer
      IUMRS-ICA2017 (18th International Union of Materials Research Societies, International Conference in Asia)
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] ペロブスカイト型構造を有するNa0.5Bi0.5TiO3の原子配列・電子構造とA サイト欠損の影響2017

    • Author(s)
      北村 尚斗,林 直弥,石田 直哉,井手本 康
    • Organizer
      日本セラミックス協会 第30回秋季シンポジウム
    • Related Report
      2017 Research-status Report
  • [Remarks] 東京理科大学理工学部先端化学科 井手本・北村研究室ホームページ

    • URL

      http://www.rs.noda.tus.ac.jp/idemotol/member/kitamura/index.html

    • Related Report
      2018 Annual Research Report 2017 Research-status Report

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Published: 2017-04-28   Modified: 2020-03-30  

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