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Development of An Interactive Multi-scale Simulator for Designing Solid Oxide Fuel

Research Project

Project/Area Number 16H06629
Research Category

Grant-in-Aid for Research Activity Start-up

Allocation TypeSingle-year Grants
Research Field Materials/Mechanics of materials
Research InstitutionTohoku University

Principal Investigator

XU JINGXIANG  東北大学, 金属材料研究所, 特任助教 (00779746)

Project Period (FY) 2016-08-26 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
Fiscal Year 2017: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2016: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Keywords固体酸化物形燃料電池 / 分子動力学法 / 破壊プロセス / 多孔質構造 / 大規模分子動力学
Outline of Final Research Achievements

In this research, to theoretically design the electrode of a solid oxide fuel cell, we developed a simulator capable of elucidating interactive multi-scale phenomena in the electrode during the operation and investigated the crack generation process of Ni based cermet electrode by chemical reaction. Using the developed simulator, we found that increasing the yttria concentration leads to the increase in the oxygen vacancies in YSZ, resulting in the stress concentration. Thus, the plastic deformation is easy to occur. In addition, we found that the dissociation of water molecule occurs on the Ni surface and the compressive stress was generated on the surface, which accelerates the generation of stacking fault in the surface of the polycrystalline Ni substrate.

Report

(3 results)
  • 2017 Annual Research Report   Final Research Report ( PDF )
  • 2016 Annual Research Report
  • Research Products

    (11 results)

All 2018 2017 2016 Other

All Journal Article (1 results) (of which Peer Reviewed: 1 results,  Open Access: 1 results) Presentation (8 results) (of which Int'l Joint Research: 1 results) Remarks (2 results)

  • [Journal Article] Parallel Large-Scale Molecular Dynamics Simulation Opens New Perspective to Clarify the Effect of a Porous Structure on the Sintering Process of Ni/YSZ Multiparticles2017

    • Author(s)
      Jingxiang Xu, Yuji Higuchi, Nobuki Ozawa, Kazuhisa Sato, Toshiyuki Hashida, Momoji Kubo
    • Journal Title

      ACS applied materials & interfaces

      Volume: 9 Issue: 37 Pages: 31816-31824

    • DOI

      10.1021/acsami.7b07737

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Presentation] 大規模分子動力学を用いた固体酸化物形燃料電池燃料極の塑性変形に関する検討2018

    • Author(s)
      許 競翔,尾澤 伸樹,久保 百司
    • Organizer
      日本金属学会2018年春期講演大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 大規模分子動力学法を用いた固体酸化物形燃料電池のアノードにおける破壊メカニズムの検討2017

    • Author(s)
      許 競翔,樋口 祐次,尾澤 伸樹,久保 百司
    • Organizer
      電気化学会第84回大会
    • Place of Presentation
      東京
    • Year and Date
      2017-03-25
    • Related Report
      2016 Annual Research Report
  • [Presentation] 計算科学シミュレーションによる固体酸化物形燃料電池のNi/YSZ燃料極における破壊メカニズムの検討2017

    • Author(s)
      許 競翔,樋口 祐次,尾澤 伸樹,久保 百司
    • Organizer
      日本コンピュータ化学会2017年春季年会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 大規模分子動力学法を用いた固体酸化物形燃料電池における水蒸気がNi多結晶の塑性変形に及ぼす効果2017

    • Author(s)
      許 競翔,尾澤 伸樹,久保 百司
    • Organizer
      日本金属学会2017年秋期講演大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 大規模分子動力学シミュレーションを用いた固体酸化物形燃料電池燃料極の亀裂生成プロセスに関する検討2017

    • Author(s)
      許 競翔,尾澤 伸樹,久保 百司
    • Organizer
      第120回触媒討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] Large-Scale Molecular Dynamics Simulation on Fracture Properties of Ni Anode for Highly Durable Solid Oxide Fuel Cell2017

    • Author(s)
      Jingxiang Xu, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo
    • Organizer
      2017 MRS Spring Meeting & Exhibit
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 大規模分子動力学法による固体酸化物形燃料電池におけるNi多結晶の破壊プロセスの検討2016

    • Author(s)
      許 競翔,樋口 祐次,尾澤 伸樹,久保 百司
    • Organizer
      第30回分子シミュレーション討論会
    • Place of Presentation
      大阪府豊中市
    • Year and Date
      2016-11-30
    • Related Report
      2016 Annual Research Report
  • [Presentation] 固体酸化物形燃料電池の燃料極における破壊特性に関する大規模分子動力学シミュレーション2016

    • Author(s)
      許 競翔,樋口 祐次,尾澤 伸樹,久保 百司
    • Organizer
      第118回触媒討論会
    • Place of Presentation
      岩手県盛岡市
    • Year and Date
      2016-09-21
    • Related Report
      2016 Annual Research Report
  • [Remarks] 東北大学久保研究室(金属材料研究所 計算材料学研究部門)

    • URL

      http://www.simulation.imr.tohoku.ac.jp/

    • Related Report
      2017 Annual Research Report 2016 Annual Research Report
  • [Remarks] 許競翔の個人ホームページ

    • URL

      http://jingxiangxu.weebly.com/

    • Related Report
      2017 Annual Research Report 2016 Annual Research Report

URL: 

Published: 2016-09-02   Modified: 2019-03-29  

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