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Material microstructure design based on prediction of grain boundary segregation of solute atoms

Research Project

Project/Area Number 21K04687
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Review Section Basic Section 26040:Structural materials and functional materials-related
Research InstitutionNagoya University

Principal Investigator

Tsukada Yuhki  名古屋大学, 工学研究科, 准教授 (00620733)

Project Period (FY) 2021-04-01 – 2024-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2023: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2022: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2021: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Keywords粒界偏析 / 多成分系合金 / ニッケル基超合金 / オーステナイト系ステンレス鋼 / ハイエントロピー合金 / マグネシウム合金 / ソリュートドラッグ / フェーズフィールド法 / ニッケル基合金 / 溶質原子 / 粒界相 / 耐熱材料 / 計算材料科学
Outline of Research at the Start

溶質原子の粒界偏析は材料特性を左右する重要な材料組織因子の一つと考えられる。粒界偏析を予測する熱力学モデルに粒界相モデルがある。本研究では、計算状態図の熱力学データベースを用いて、粒界相モデルに基づく多成分系合金の粒界偏析予測プログラムを開発する。多成分系耐熱合金の粒界偏析量の予測値を文献データと比較し、粒界偏析予測の妥当性を評価する。また、実用耐熱合金について、温度、析出強化相の体積分率、粒界の組成とクリープ強度の関係を機械学習モデルにより回帰し、クリープ強度に及ぼす粒界偏析の重要度を数値化する。

Outline of Final Research Achievements

A computational code was developed to predict the grain boundary composition of multi-component alloys using a thermodynamic database of calculation of phase diagrams. For several multi-component alloys, the predicted grain boundary compositions were shown to agree with literature data (experimental values). It was also shown that when the grain size is 10 μm or less, it is necessary to consider the effect of the grain boundary volume fraction in the computation of grain boundary composition. The grain boundary compositions of 32 types of nickel-base superalloys were predicted, and the results were used as explanatory variables to construct a creep strength prediction model. As a result, it was revealed that grain boundary segregation of boron is effective in increasing the creep strength of nickel-base superalloys.

Academic Significance and Societal Importance of the Research Achievements

計算状態図の熱力学データベースを用いて多成分・多相系の粒界組成の温度依存性を計算できることが示された意義は大きく、今後、種々の合金開発での活用が期待される。また、粒界組成の予測結果をクリープ強度予測モデルの説明変数に用いることで、ニッケル基超合金のクリープ強度の発現における粒界偏析の重要度の理解につながった。このアプローチは耐熱鋼をはじめとする他の耐熱材料にも適用可能であり、粒界偏析を考慮したクリープ強度予測、ならびに材料組織設計の実現に寄与すると考えられる。

Report

(4 results)
  • 2023 Annual Research Report   Final Research Report ( PDF )
  • 2022 Research-status Report
  • 2021 Research-status Report
  • Research Products

    (13 results)

All 2024 2023 2022

All Journal Article (5 results) (of which Peer Reviewed: 4 results,  Open Access: 1 results) Presentation (8 results) (of which Int'l Joint Research: 3 results,  Invited: 2 results)

  • [Journal Article] CALPHAD-linked analysis of grain boundary segregation and phase-field simulation of solute-drag effect in multicomponent magnesium alloys2024

    • Author(s)
      Yusuke Matsuoka, Mingzhe Bian, Yuhki Tsukada, Yasumasa Chino, Toshiyuki Koyama
    • Journal Title

      Computational Materials Science

      Volume: 234 Pages: 112796-112796

    • DOI

      10.1016/j.commatsci.2024.112796

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Computation of Grain Boundary Segregation and Its Application to Compositional Design of Multicomponent Alloys2023

    • Author(s)
      塚田祐貴, 松岡佑亮, 小山敏幸
    • Journal Title

      Materia Japan

      Volume: 62 Issue: 10 Pages: 673-679

    • DOI

      10.2320/materia.62.673

    • ISSN
      1340-2625, 1884-5843
    • Year and Date
      2023-10-01
    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Insights into the microstructures and mechanical properties of magnesium-calcium-transition elements: A combined experimental and simulation study2023

    • Author(s)
      Bian Mingzhe、Matsuoka Yusuke、Huang Xinsheng、Ishiguro Yuya、Tsukada Yuhki、Koyama Toshiyuki、Chino Yasumasa
    • Journal Title

      Acta Materialia

      Volume: 254 Pages: 118958-118958

    • DOI

      10.1016/j.actamat.2023.118958

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 多成分系合金の粒界偏析予測2023

    • Author(s)
      松岡佑亮, 塚田祐貴, 小山敏幸
    • Journal Title

      日本学術振興会耐熱金属材料第123委員会研究報告

      Volume: 64 Pages: 39-45

    • Related Report
      2022 Research-status Report
  • [Journal Article] Prediction of grain boundary chemistry in multicomponent alloys2022

    • Author(s)
      Masataka Funamoto, Yusuke Matsuoka, Yuhki Tsukada, Toshiyuki Koyama
    • Journal Title

      Science and Technology of Advanced Materials: Methods

      Volume: 2 Issue: 1 Pages: 322-333

    • DOI

      10.1080/27660400.2022.2112915

    • Related Report
      2022 Research-status Report
    • Peer Reviewed / Open Access
  • [Presentation] Computational approach for predicting grain boundary chemistry and its application to alloy design2023

    • Author(s)
      Yuhki Tsukada, Yusuke Matsuoka, Toshiyuki Koyama
    • Organizer
      Thermec'2023 (International Conference on Processing & Manufacturing of Advanced Materials)
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Grain boundary segregation and creep rupture strength of high-temperature materials2023

    • Author(s)
      Yuhki Tsukada
    • Organizer
      NIMS Award Symposium 2023
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 熱力学計算で得られる粒界組成と316ステンレス鋼の降伏強度の関係2023

    • Author(s)
      林けい, 塚田祐貴, 小山敏幸
    • Organizer
      日本金属学会2023年秋期講演大会
    • Related Report
      2023 Annual Research Report
  • [Presentation] 粒界偏析計算を活用したNi基超合金のクリープ破断強度予測2023

    • Author(s)
      粳田春菜, 塚田祐貴, 小山敏幸
    • Organizer
      日本金属学会2023年秋期講演大会
    • Related Report
      2023 Annual Research Report
  • [Presentation] Phase-field simulation of solute segregation to moving grain boundary in multicomponent system2022

    • Author(s)
      Yusuke Matsuoka, Yuhki Tsukada, Yasumasa Chino, Toshiyuki Koyama
    • Organizer
      15th World Congress on Computational Mechanics
    • Related Report
      2022 Research-status Report
    • Int'l Joint Research
  • [Presentation] CALPHADデータベースを活用した多成分系合金の粒界偏析予測2022

    • Author(s)
      塚田祐貴, 舟本将崇, 松岡佑亮, 小山敏幸
    • Organizer
      日本金属学会2022年秋期講演大会
    • Related Report
      2022 Research-status Report
  • [Presentation] 粒界相モデルに基づく多成分系合金の粒界偏析予測2022

    • Author(s)
      塚田祐貴, 舟本将崇, 松岡佑亮, 小山敏幸
    • Organizer
      日本鉄鋼協会第183回春季講演大会シンポジウム「高温材料の高度化Ⅲ」
    • Related Report
      2021 Research-status Report
  • [Presentation] 多成分系 Ni基耐熱合金の粒界偏析における構成元素間の関係2022

    • Author(s)
      松岡佑亮, 舟本将崇, 塚田祐貴, 小山敏幸
    • Organizer
      日本金属学会2022年春期講演大会
    • Related Report
      2021 Research-status Report

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Published: 2021-04-28   Modified: 2025-01-30  

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