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Development of a computation system for grain boundary and dislocation segregation in structural materials and microstructure control by segregation design

Research Project

Project/Area Number 21H01676
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Review Section Basic Section 26050:Material processing and microstructure control-related
Research InstitutionNational Institute for Materials Science

Principal Investigator

OHNUMA Ikuo  国立研究開発法人物質・材料研究機構, 構造材料研究センター, 主席研究員 (20250714)

Project Period (FY) 2021-04-01 – 2024-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥17,420,000 (Direct Cost: ¥13,400,000、Indirect Cost: ¥4,020,000)
Fiscal Year 2023: ¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000)
Fiscal Year 2022: ¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000)
Fiscal Year 2021: ¥7,020,000 (Direct Cost: ¥5,400,000、Indirect Cost: ¥1,620,000)
Keywords結晶粒界偏析 / CALPHAD法 / 熱力学・拡散データベース / 鉄鋼材料 / 銅合金 / アルミニウム合金 / 格子欠陥 / 核生成 / CALPHAD / 組織制御 / 核生成・析出
Outline of Research at the Start

鉄鋼材料をはじめ各種構造材料において,溶質元素の粒界偏析が材料の組織と特性に多大な影響を及ぼすことが知られている.粒界偏析に起因する構造材料の組織と特性を制御するためには,ランダム粒界に加え小角粒界や対応粒界等の低エネルギー粒界における多種元素の偏析挙動を定量的に予測する必要があるが,現時点で実現していない.本研究では鉄鋼,Al基およびCu基各合金の多種類の偏析元素を対象に,(1)複合偏析の相互作用効果,(2)結晶粒径,(3)粒界エネルギー,(4)転位密度および,(5)粒界・転位偏析の温度依存性を考慮して,CALPHAD法を援用した偏析濃度計算システムを構築し,実験によりその精度を検証する.

Outline of Final Research Achievements

It is well known that grain boundary segregation of solute and impurity elements has significant effects on the microstructure and properties of various structural materials, including iron and steel materials. In this study, the grain boundary phase model based on the parallel tangent law proposed by Hillert is extended to cover various types of segregated elements in structural materials such as steel, Cu alloys and Al alloys, taking into account (1) the interaction effect between segregated elements on complex segregation, (2) grain size, (3) grain boundary energy and (4) temperature dependence of grain boundary segregation. The accuracy of the calculation system was verified by comparison with experimental results. In addition, phase diagrams were determined experimentally and thermodynamic analyses were carried out to improve the accuracy of the thermodynamic database of the alloys to be calculated.

Academic Significance and Societal Importance of the Research Achievements

粒界偏析が材料の諸特性に及ぼす影響が広く知られているが,複数元素を溶質とする多元系多結晶合金における粒界偏析を定量的に予測する手法の確立には至っていなかった.本研究により構築された『結晶粒界偏析計算システム』により,多元系合金における粒界偏析濃度を定量的に予測することが可能となり,粒界偏析効果を制御する手法が確立された社会的意義は非常に大きい.さらに,結晶粒界への偏析,さらには転位や積層欠陥など他の格子欠陥への溶質元素の偏析計算に展開できれば,析出物の核生成の前駆段階となるクラスター形成の予測と制御にも計算システムが拡張できると考えられ,学術的な展開が期待できる.

Report

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

    (15 results)

All 2024 2023 2022 2021

All Journal Article (7 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 7 results,  Open Access: 4 results) Presentation (8 results) (of which Invited: 2 results)

  • [Journal Article] Thermodynamic assessment of the Cr-Si binary system2024

    • Author(s)
      Ioroi Kazushige, Ohnuma Ikuo, Xu Xiao, Kainuma Ryosuke, Omori Toshihiro
    • Journal Title

      Calphad

      Volume: 85 Pages: 102690-102690

    • DOI

      10.1016/j.calphad.2024.102690

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Stabilization of Equiatomic Solutions Due to High-Entropy Effect2023

    • Author(s)
      Abe Taichi、Han Kwangsik、Goto Yumi、Ohnuma Ikuo、Koyama Toshiyuki
    • Journal Title

      MATERIALS TRANSACTIONS

      Volume: 64 Issue: 4 Pages: 877-884

    • DOI

      10.2320/matertrans.MT-M2022167

    • ISSN
      1345-9678, 1347-5320
    • Year and Date
      2023-04-01
    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Current Status and Future Scope of Phase Diagram Studies2023

    • Author(s)
      M. Enoki, S. Minamoto, I. Ohnuma, T. Abe, H. Ohtani
    • Journal Title

      ISIJ International

      Volume: 63 Issue: 3 Pages: 407-418

    • DOI

      10.2355/isijinternational.ISIJINT-2022-408

    • ISSN
      0915-1559, 1347-5460
    • Year and Date
      2023-03-15
    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Phase equilibria of the Co-Cr-Mn ternary system at 700℃2023

    • Author(s)
      Han K.、Sahara R.、Abe T.、Oikawa K.、Ueshima N.、Ohnuma I.
    • Journal Title

      Journal of Alloys and Compounds

      Volume: 965 Pages: 171315-171315

    • DOI

      10.1016/j.jallcom.2023.171315

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Experimental determination of phase diagram involving silicides in the Fe-Si binary system2022

    • Author(s)
      Han K.、Saito M.、Xia J.、Ohnuma I.、Kainuma R.
    • Journal Title

      Journal of Alloys and Compounds

      Volume: 919 Pages: 165810-165810

    • DOI

      10.1016/j.jallcom.2022.165810

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Acceleration of phase diagram construction by machine learning incorporating Gibbs' phase rule2022

    • Author(s)
      Terayama Kei、Han Kwangsik、Katsube Ryoji、Ohnuma Ikuo、Abe Taichi、Nose Yoshitaro、Tamura Ryo
    • Journal Title

      Scripta Materialia

      Volume: 208 Pages: 114335-114335

    • DOI

      10.1016/j.scriptamat.2021.114335

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Formation and growth behavior of intermetallic compound phases in the interfacial reaction of solid Fe / liquid Zn at 450?°C2021

    • Author(s)
      Han Kwangsik、Lee Inho、Ohnuma Ikuo、Kainuma Ryosuke
    • Journal Title

      Journal of Alloys and Compounds

      Volume: 888 Pages: 161562-161562

    • DOI

      10.1016/j.jallcom.2021.161562

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Presentation] CALPHAD法による構造材料の粒界偏析計算と偏析エンジニアリングへの展開2024

    • Author(s)
      大沼 郁雄
    • Organizer
      日本金属学会・日本鉄鋼協会東海支部特別講演会
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] 状態図実験と実プロセスへの適用2024

    • Author(s)
      大沼 郁雄
    • Organizer
      第15回豊田理研ワークショップ
    • Related Report
      2023 Annual Research Report
  • [Presentation] Fe-P-Mn合金における粒界偏析の計算熱力学解析2024

    • Author(s)
      江上 真理子
    • Organizer
      日本鉄鋼協会 第187回春季講演大会
    • Related Report
      2023 Annual Research Report
  • [Presentation] STEM-EDS による粒界偏析厚さの測定2024

    • Author(s)
      村田 祐也
    • Organizer
      日本鉄鋼協会 第187回春季講演大会
    • Related Report
      2023 Annual Research Report
  • [Presentation] Formation behavior of Γ phase in the early stage of solid/liquid interfacial reaction between Fe and molten Zn at 450 °C2023

    • Author(s)
      Kwangsik Han
    • Organizer
      GALVATECH 2023
    • Related Report
      2023 Annual Research Report
  • [Presentation] Fe-P二元系合金におけるP粒界偏析の計算熱力学的検討(粒界偏析の精密測定と定量予測技術の開発-2)2023

    • Author(s)
      江上 真理子
    • Organizer
      日本鉄鋼協会 第186回秋季講演大会
    • Related Report
      2023 Annual Research Report
  • [Presentation] STEM-EDSとζ因子法による粒界偏析の精密測定(粒界偏析の精密測定と定量予測技術の開発-1)2023

    • Author(s)
      村田 祐也
    • Organizer
      日本鉄鋼協会 第186回秋季講演大会
    • Related Report
      2023 Annual Research Report
  • [Presentation] Fe-Zn系合金の状態図とαFe/溶融Znの界面反応2021

    • Author(s)
      大沼 郁雄,韓 光植,李 仁鎬,貝沼 亮介
    • Organizer
      日本金属学会第169回講演大会(JSAE・ISIJ・JIM 合同シンポジウム)
    • Related Report
      2021 Annual Research Report
    • Invited

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

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