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Molecular dynamics simulation of grain boundary behaviours in nanocrystalline materials

Research Project

Project/Area Number 17F17711
Research Category

Grant-in-Aid for JSPS Fellows

Allocation TypeSingle-year Grants
Section外国
Research Field Physical properties of metals/Metal-base materials
Research InstitutionThe University of Tokyo

Principal Investigator

澁田 靖  東京大学, 大学院工学系研究科(工学部), 准教授 (90401124)

Co-Investigator(Kenkyū-buntansha) ZHANG LIANG  東京大学, 工学(系)研究科(研究院), 外国人特別研究員
Project Period (FY) 2017-10-13 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥2,200,000 (Direct Cost: ¥2,200,000)
Fiscal Year 2019: ¥100,000 (Direct Cost: ¥100,000)
Fiscal Year 2018: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 2017: ¥1,200,000 (Direct Cost: ¥1,200,000)
Keywords分子動力学 / ナノ結晶材料 / 粒界 / EAMポテンシャル / ハイエントロピー合金 / 機械特性 / 金属物性 / 粒界特性 / 転位
Outline of Annual Research Achievements

本研究では,分子動力学法シミュレーションを基に,ナノ結晶金属材料の粒界特性向上のための原子論的知見を得ることを目的としている.具体的にタービンブレードや原子炉など高温環境下で発生して材料強度低下の原因となる正四面体様転位(スタッキングフォルトテトラヘドラ,SFT)や空孔クラスターと粒界の相互作用を系統的に解析し,これらの効率的な除去方法を確立する.特にこれまであまり議論されてこなかった正四面体様転位や空孔クラスターどうしの相互作用やこれらが粒界形状・強度に及ぼす影響を考察し,俯瞰的な立場からナノ結晶金属材料の粒界特性向上のための原子論的知見を得ることを目指している.

2019年度は,2018年度までに行ってきた研究結果を総括し論文発表を行った.具体的にはまずSFTや空孔クラスターどうしの相互作用に関して,空孔サイズと粒界傾角との相関関係を明らかにしたが,この知見を当該分野の主流な雑誌であるActa Materialia(IF=7.293)にて公表した.またコヒーレント双晶,非コヒーレント双晶を有する系の変形挙動を解析し,それぞれの双晶粒界まわりの転位の発生と塑性変形の関係性を明らかにし,この内容をMechanics of Materials(IF=2.958)にて公表した.

さらにこれまでに得られた知見を基に,ハイエントロピー合金の多結晶体の力学特性を考察し,平均粒径と力学強度におけるinverse hall petchの関係性を見出した.この結果を従来合金の特性と比較し,変形中のハイエントロピー合金粒界近傍の原子挙動を明らかにした.これらの知見をまとめた論文は現在投稿中である.

Research Progress Status

令和元年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

令和元年度が最終年度であるため、記入しない。

Report

(3 results)
  • 2019 Annual Research Report
  • 2018 Annual Research Report
  • 2017 Annual Research Report
  • Research Products

    (8 results)

All 2020 2019 2018

All Journal Article (6 results) (of which Int'l Joint Research: 6 results,  Peer Reviewed: 6 results) Presentation (2 results) (of which Int'l Joint Research: 2 results)

  • [Journal Article] Mechanical response and plastic deformation of coherent twin boundary with perfect and defective structures2020

    • Author(s)
      Zhang Liang、Mao Wei、Liu Mao、Shibuta Yasushi
    • Journal Title

      Mechanics of Materials

      Volume: 141 Pages: 103266-103266

    • DOI

      10.1016/j.mechmat.2019.103266

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Interaction between nano-voids and migrating grain boundary by molecular dynamics simulation2019

    • Author(s)
      Zhang Liang、Shibuta Yasushi、Lu Cheng、Huang Xiaoxu
    • Journal Title

      Acta Materialia

      Volume: 173 Pages: 206-224

    • DOI

      10.1016/j.actamat.2019.05.020

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Grain boundary induced deformation mechanisms in nanocrystalline Al by molecular dynamics simulation: From interatomic potential perspective2019

    • Author(s)
      Zhang Liang、Shibuta Yasushi、Huang Xiaoxu、Lu Cheng、Liu Mao
    • Journal Title

      Computational Materials Science

      Volume: 156 Pages: 421-433

    • DOI

      10.1016/j.commatsci.2018.10.021

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Atomistic Simulation of the Interaction Between Point Defects and Twin Boundary2018

    • Author(s)
      Zhang Liang、Shibuta Yasushi、Lu Cheng、Huang Xiaoxu
    • Journal Title

      physica status solidi (b)

      Volume: 255 Issue: 9 Pages: 1800228-1800228

    • DOI

      10.1002/pssb.201800228

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Dynamic interaction between grain boundary and stacking fault tetrahedron2018

    • Author(s)
      L. Zhang, C. Lu, K. Tieu, Y. Shibuta
    • Journal Title

      Scripta Materialia

      Volume: 144 Pages: 78-83

    • DOI

      10.1016/j.scriptamat.2017.09.027

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Shear response of grain boundary with metastable structures by molecular dynamics simulation2018

    • Author(s)
      L. Zhang, C. Lu, Y. Shibuta
    • Journal Title

      Modelling and Simulation in Materials Science and Engineering

      Volume: 26 Issue: 3 Pages: 035008-035008

    • DOI

      10.1088/1361-651x/aaacaa

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Presentation] Atomistic simulation of grain boundary behaviors in nano-structured metals2018

    • Author(s)
      L. Zhang, Y. Shibuta, C. Lu
    • Organizer
      MSE2018
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Molecular dynamics simulation of interaction between grain boundary and point defects2018

    • Author(s)
      L. Zhang, Y. Shibuta, C. Lu
    • Organizer
      MMM2018
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research

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Published: 2017-10-17   Modified: 2024-03-26  

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