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Atomistic modeling toward the understanding of defect kinetics and degradation mechanism in solid systems

Research Project

Project/Area Number 23760087
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Materials/Mechanics of materials
Research InstitutionThe University of Tokyo

Principal Investigator

HARA Shotaro  東京大学, 生産技術研究所, 特任講師 (10401134)

Project Period (FY) 2011 – 2012
Project Status Completed (Fiscal Year 2013)
Budget Amount *help
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2012: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2011: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
Keywords計算物理 / ナノ材料 / 材料強度 / 分子動力学 / 拡散 / 固体酸化物形燃料電池 / カチオン / マルチスケール / 転位 / 空孔拡散
Research Abstract

Long-term degradation processes in solid oxide fuel cell (SOFC) are mainly governed by the cation diffusion. However, the cation diffusion is a considerably slow process compared with the oxygen diffusion, such that a molecular dynamics is not generally suitable to predict the rate for the cation migration due to its limited time scale. In this work, we have investigated a vacancy-mediated cation diffusion in YSZ by utilizing metadynamics and Kinetic Monte Carlo method. Metadynamics simulations allow us to compute temperature-dependent activation free energy of cation migration in the typical experimental temperature range of SOFC. Beside, our Kinetic Monte Carlo simulations successfully provide a diffusion coefficient for Zr and Y in 8 mol% YSZ, which is in good agreement with an experimental result.

Report

(4 results)
  • 2013 Annual Research Report   Final Research Report ( PDF )
  • 2012 Research-status Report
  • 2011 Research-status Report
  • Research Products

    (31 results)

All 2013 2012 2011 Other

All Journal Article (3 results) (of which Peer Reviewed: 3 results) Presentation (27 results) (of which Invited: 3 results) Remarks (1 results)

  • [Journal Article] Monte Carlo study on the constraint effect of YSZ phase on Ni sintering in Ni-YSZ composite system2013

    • Author(s)
      S. Hara, K. Shikata, N. Shikazono, S. Izumi and S. Sakai
    • Journal Title

      ECS Transactions

      Volume: vol. 57, No. 1 Pages: 2857-2863

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Monte Carlo Study on the Constraint Effect of YSZ Phase on Ni Sintering in Ni-YSZ Composite System2013

    • Author(s)
      Hara, S. Shikata, K., Shikazono, N., Izumi, S. and Sakai
    • Journal Title

      ECS Transactions

      Volume: 57 Pages: 2857-2863

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Anisotropy behavior of dislocation nucleation from a sharp corner in copper2011

    • Author(s)
      Yu Sun, S. Izumi, S. Hara, S. Sakai
    • Journal Title

      J. Comput. Sci. Tech.

      Volume: 5 Pages: 54-61

    • NAID

      130000791958

    • Related Report
      2011 Research-status Report
    • Peer Reviewed
  • [Presentation] 固体欠陥ダイナミクスとSOFC電極構造変化の予測に向けたナノ・メゾスケール解析2013

    • Author(s)
      原祥太郎
    • Organizer
      日本コンピューター化学会2013秋季年会
    • Place of Presentation
      九州大学(招待)
    • Year and Date
      2013-10-18
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] Atomistic study on self-diffusion properties of cation in yttria-stabilized zirconia2013

    • Author(s)
      S. Hara, S. Izumi and S. Sakai
    • Organizer
      ISSM SOFC 2013
    • Place of Presentation
      The University of Tokyo, Tokyo
    • Year and Date
      2013-03-11
    • Related Report
      2013 Final Research Report
  • [Presentation] 固体欠陥ダイナミクスとSOFC電極構造変化の予測に向けたナノ・メゾスケール解析2013

    • Author(s)
      原 祥太郎
    • Organizer
      日本コンピューター化学会2013秋季年会
    • Place of Presentation
      九州大学
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Monte Carlo Study on the Constraint Effect of YSZ Phase on Ni Sintering in Ni-YSZ Composite System2013

    • Author(s)
      Hara, S. Shikata, K., Shikazono, N., Izumi, S. and Sakai
    • Organizer
      Proc. 13th International Symposium on Solid Oxide Fuel Cells
    • Place of Presentation
      沖縄
    • Related Report
      2013 Annual Research Report
  • [Presentation] Atomistic study on self-diffusion properties of cation in yttria-stabilized zirconia2013

    • Author(s)
      S. Hara, S. Izumi and S. Sakai
    • Organizer
      ISSM-SOFC2013
    • Place of Presentation
      The University of Tokyo, Tokyo
    • Related Report
      2012 Research-status Report
  • [Presentation] Atomistic study on surface segregation and diffusion of cation in YSZ2013

    • Author(s)
      Y. Sun and S. Hara
    • Organizer
      ISSM-SOFC2013
    • Place of Presentation
      The University of Tokyo, Tokyo
    • Related Report
      2012 Research-status Report
  • [Presentation] 固体酸化物形燃料電池燃料極の構造変化に関するナノ・メゾスケール解析2012

    • Author(s)
      原祥太郎,四方健太郎,鹿園直毅,泉聡志,酒井信介
    • Organizer
      日本機械学会第4回マイクロ・ナノ工学シンポジウム
    • Place of Presentation
      北九州国際会議上
    • Year and Date
      2012-10-22
    • Related Report
      2013 Final Research Report
  • [Presentation] Activation entropy and compensation rule for defect migration and nucleation : an atomistic study2012

    • Author(s)
      S. Hara, S. Izumi, S. Sakai
    • Organizer
      International Conference Multiscale Materials Modeling MMM2012
    • Place of Presentation
      Singapore SINGAPORE
    • Year and Date
      2012-10-16
    • Related Report
      2013 Final Research Report
  • [Presentation] Atomistic study on cation diffusion of electrolyte in solid oxide fuel cell2012

    • Author(s)
      S. Hara, H. Kimura, S. Izumi and S. Sakai
    • Organizer
      International Conference on Electronic Materials (IUMRS-IUMRS 2012)
    • Place of Presentation
      Pacifico Yokohama, Yokohama, Japan
    • Year and Date
      2012-09-23
    • Related Report
      2013 Final Research Report
  • [Presentation] 固体中の欠陥挙動を支配する活性化パラメータ間の関係性の検討2012

    • Author(s)
      原祥太郎,泉聡志,酒井信介
    • Organizer
      第17回分子動力学シンポジウム
    • Place of Presentation
      東京大学生産技術研究所
    • Year and Date
      2012-06-05
    • Related Report
      2013 Final Research Report
  • [Presentation] 高温クリープボイド発生機構解明に向けたFe粒界拡散のKMCモデリング2012

    • Author(s)
      田中雅浩,原祥太郎,泉聡志,酒井信介
    • Organizer
      第17回分子動力学シンポジウム
    • Place of Presentation
      東京大学生産技術研究所
    • Year and Date
      2012-06-05
    • Related Report
      2013 Final Research Report
  • [Presentation] 固体酸化物形燃料電池燃料極の構造変化に関するナノ・メゾスケール解析2012

    • Author(s)
      原祥太郎,四方健太郎,鹿園直毅,泉聡志,酒井信介
    • Organizer
      日本機械学会第4回マイクロ・ナノ工学シンポジウム
    • Place of Presentation
      福岡県北九州市・北九州国際会議場
    • Related Report
      2012 Research-status Report
  • [Presentation] Atomistic study on cation diffusion of electrolyte in solid oxide fuel cell2012

    • Author(s)
      S. Hara, H. Kimura, S. Izumi and S. Sakai
    • Organizer
      International Conference on Electronic Materials
    • Place of Presentation
      Pacifico Yokohama, Yokohama, Japan
    • Related Report
      2012 Research-status Report
  • [Presentation] Activation entropy and compensation rule for defect migration and nucleation: an atomistic study2012

    • Author(s)
      S. Hara, S. Izumi and S. Sakai
    • Organizer
      6th international conference on multiscale materials modeling
    • Place of Presentation
      Biopolis, Singapore
    • Related Report
      2012 Research-status Report
  • [Presentation] YSZ中のカチオンモビリティに関する原子スケール解析2011

    • Author(s)
      原祥太郎,木村浩明,泉聡志,酒井信介
    • Organizer
      第85回SOFC研究会
    • Place of Presentation
      笹川記念会館
    • Year and Date
      2011-12-12
    • Related Report
      2013 Final Research Report
  • [Presentation] Atomistic modeling of cation and anion migration in yttria-stabilized zirconia2011

    • Author(s)
      S. Hara, H. Kimura, S. Izumi, S. Sakai
    • Organizer
      2011 Fall MRS meeting
    • Place of Presentation
      Boston USA
    • Year and Date
      2011-11-28
    • Related Report
      2013 Final Research Report 2011 Research-status Report
  • [Presentation] 固体酸化物形燃料電池用材料における陽イオン拡散の原子シミュレーション2011

    • Author(s)
      原祥太郎,泉聡志,酒井信介
    • Organizer
      第24回計算力学講演会
    • Place of Presentation
      岡山大学
    • Year and Date
      2011-10-08
    • Related Report
      2013 Final Research Report 2011 Research-status Report
  • [Presentation] SOFC電解質における酸素イオンの拡散過程の原子シミュレーション2011

    • Author(s)
      木村浩明,原祥太郎,泉聡志,酒井信介
    • Organizer
      第3回マイクロナノ工学シンポジウム
    • Place of Presentation
      タワーホール船堀
    • Year and Date
      2011-09-26
    • Related Report
      2013 Final Research Report 2011 Research-status Report
  • [Presentation] 固体酸化物形燃料電池用電解質材料におけるイオン輸送に関する原子スケールモデリング2011

    • Author(s)
      原祥太郎,木村浩明,泉聡志,酒井信介
    • Organizer
      第3回マイクロナノ工学シンポジウム
    • Place of Presentation
      タワーホール船堀
    • Year and Date
      2011-09-26
    • Related Report
      2013 Final Research Report 2011 Research-status Report
  • [Presentation] 空孔拡散挙動と温度・応力場に依存した活性化パラメータとの相関評価2011

    • Author(s)
      原祥太郎,泉聡志,酒井信介
    • Organizer
      第16回分子動力学シンポジウム
    • Place of Presentation
      大阪大学
    • Year and Date
      2011-05-23
    • Related Report
      2013 Final Research Report 2011 Research-status Report
  • [Presentation] SOFC燃料極中におけるNi-ガス系の分子動力学ポテンシャルの開発2011

    • Author(s)
      稲葉翔,原祥太郎,泉聡志,酒井信介
    • Organizer
      第16回分子動力学シンポジウム
    • Place of Presentation
      大阪大学
    • Year and Date
      2011-05-23
    • Related Report
      2013 Final Research Report 2011 Research-status Report
  • [Presentation] SOFC電解質における酸素イオンの拡散過程の原子シミュレーション2011

    • Author(s)
      木村浩明,原祥太郎,泉聡志,酒井信介
    • Organizer
      第16回分子動力学シンポジウム
    • Place of Presentation
      大阪大学
    • Year and Date
      2011-05-23
    • Related Report
      2013 Final Research Report 2011 Research-status Report
  • [Presentation] YSZ中のカチオンモビリティに関する原子スケール解析2011

    • Author(s)
      原祥太郎,木村浩明,泉聡志,酒井信介
    • Organizer
      第20回SOFC研究発表会
    • Place of Presentation
      笹川記念会館
    • Related Report
      2011 Research-status Report
  • [Presentation] 高温クリープボイド発生機構解明に向けたFe粒界拡散のKMCモデリング

    • Author(s)
      田中雅浩,原祥太郎,泉聡志,酒井信介
    • Organizer
      第17回分子動力学シンポジウム
    • Place of Presentation
      東京大学生産技術研究所
    • Related Report
      2012 Research-status Report
  • [Presentation] 固体中の欠陥挙動を支配する活性化パラメータ間の関係性の検討

    • Author(s)
      原祥太郎、泉聡志、酒井信介
    • Organizer
      第17回分子動力学シンポジウム
    • Place of Presentation
      東京大学生産技術研究所
    • Related Report
      2012 Research-status Report
  • [Presentation] 電荷移動型分子動力学法を用いたNi/NiO界面における空孔挙動評価

    • Author(s)
      木村浩明,原祥太郎,泉聡志,酒井信介
    • Organizer
      第17回分子動力学シンポジウム
    • Place of Presentation
      東京大学生産技術研究所
    • Related Report
      2012 Research-status Report
  • [Presentation] 時空間スケールの克服を目指した計算技術の開発と固体材料課題への適用

    • Author(s)
      原祥太郎
    • Organizer
      第23回スーパーコンピューティング・セミナー
    • Place of Presentation
      東京都・機械振興会館
    • Related Report
      2012 Research-status Report
    • Invited
  • [Remarks] 2012年度日本材料学会第17回分子動力学シンポジウム一般部門優秀講演賞受賞

    • Related Report
      2013 Final Research Report

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Published: 2011-08-05   Modified: 2019-07-29  

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