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Very large scale molecular dynamics simulations for revealing and controlling of microstructure formation of alloys

Research Project

Project/Area Number 16H04490
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical properties of metals/Metal-base materials
Research InstitutionThe University of Tokyo

Principal Investigator

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

Co-Investigator(Kenkyū-buntansha) 大野 宗一  北海道大学, 工学研究院, 准教授 (30431331)
高木 知弘  京都工芸繊維大学, 機械工学系, 教授 (50294260)
Project Period (FY) 2016-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥17,680,000 (Direct Cost: ¥13,600,000、Indirect Cost: ¥4,080,000)
Fiscal Year 2018: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Fiscal Year 2017: ¥6,760,000 (Direct Cost: ¥5,200,000、Indirect Cost: ¥1,560,000)
Fiscal Year 2016: ¥7,150,000 (Direct Cost: ¥5,500,000、Indirect Cost: ¥1,650,000)
Keywords金属物性 / 大規模分子動力学 / 凝固 / 粒成長 / 核生成
Outline of Final Research Achievements

In this study, complex dynamics in nucleation, solidification and grain growth is studied to understand key factors on microstructure formation of alloy systems from atomistic viewpoint for the better control of microstructure in alloy products with a high degree of accuracy. Practically, unique atomistic pictures in nucleation (e.g., heterogeneity in homogeneous nucleation), which are not conceived by conventional classical nucleation theory, are revealed based on billion-atom MD simulation. In addition, deviation from parabolic low during the grain growth is discussed focusing on geometric factor, mobility and energy of grain boundary. Moreover, the solute partition at the solid-liquid interface is examined for interatomic potentials for alloy system for further large-scale MD simulation for alloy system.

Academic Significance and Societal Importance of the Research Achievements

現在,国内外における組織生成過程の計算研究のほとんどがフェーズフィールド法などの現象論的手法に留まっているのに対し,ミクロ力学に厳密に従う決定論的手法の立場から核生成・組織生成過程を解析し,均質核生成中における不均質性など古典理論では議論できなかった原子論的描像を明らかにした点など学術的意義が大きい.また国内外に先駆け,世界最大スケールの大規模計算に基づく独創的な研究に率先して取り組み,当該分野のイニシアティブを取り続けていることは,来るべきポスト「京」(次世代スパコン)時代に計算機支援による材料設計の実現に向けたロードモデルを確立するという大きな意義がある.

Report

(4 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Annual Research Report
  • 2016 Annual Research Report
  • Research Products

    (32 results)

All 2019 2018 2017 2016 Other

All Journal Article (11 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 11 results,  Open Access: 5 results,  Acknowledgement Compliant: 2 results) Presentation (19 results) (of which Int'l Joint Research: 9 results,  Invited: 7 results) Remarks (2 results)

  • [Journal Article] Estimation of Thermodynamic and Interfacial Parameters of Metallic Materials by Molecular Dynamics Simulations2019

    • Author(s)
      Shibuta Yasushi
    • Journal Title

      MATERIALS TRANSACTIONS

      Volume: 60 Issue: 2 Pages: 180-188

    • DOI

      10.2320/matertrans.ME201712

    • NAID

      130007556933

    • ISSN
      1345-9678, 1347-5320
    • Year and Date
      2019-02-01
    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Molecular dynamics simulation of athermal heterogeneous nucleation of solidification2019

    • Author(s)
      Fujinaga Takuya、Shibuta Yasushi
    • Journal Title

      Computational Materials Science

      Volume: 164 Pages: 74-81

    • DOI

      10.1016/j.commatsci.2019.03.061

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Grain growth kinetics in submicrometer-scale molecular dynamics simulation2018

    • Author(s)
      S. Okita, E. Miyoshi, S. Sakane, T. Takaki, M. Ohno, Y. Shibuta
    • Journal Title

      Acta Materialia

      Volume: 153 Pages: 108-116

    • DOI

      10.1016/j.actamat.2018.04.060

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Bridging molecular dynamics and phase-field methods for grain growth prediction2018

    • Author(s)
      E. Miyoshi, T. Takaki, Y. Shibuta, M. Ohno
    • Journal Title

      Computational Materials Science

      Volume: 152 Pages: 118-124

    • DOI

      10.1016/j.commatsci.2018.05.046

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Advent of cross-scale modeling: high-performance computing of solidification and grain growth2018

    • Author(s)
      Y. Shibuta, M. Ohno, T. Takaki
    • Journal Title

      Advanced Theory and Simulations

      Volume: 1 Issue: 9 Pages: 1800065-1800065

    • DOI

      10.1002/adts.201800065

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Solute partition at solid-liquid interface of binary alloy from molecular dynamics simulation2018

    • Author(s)
      Ueno Kensho、Shibuta Yasushi
    • Journal Title

      Materialia

      Volume: 4 Pages: 553-557

    • DOI

      10.1016/j.mtla.2018.11.011

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular dynamics simulations investigating consecutive nucleation, solidification and grain growth in a twelve-million-atom Fe-system2017

    • Author(s)
      S. Okita, W. Verestek, S. Sakane, T. Takaki, M. Ohno, Y. Shibuta
    • Journal Title

      Journal of Crystal Growth

      Volume: 474 Pages: 140-145

    • DOI

      10.1016/j.jcrysgro.2016.11.120

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] A Molecular Dynamics Study of Partitionless Solidification and Melting of Al–Cu Alloys2017

    • Author(s)
      S.K. Deb Nath, Y. Shibuta, M. Ohno, T. Takaki, T. Mohri
    • Journal Title

      ISIJ International

      Volume: 57 Issue: 10 Pages: 1774-1779

    • DOI

      10.2355/isijinternational.ISIJINT-2017-221

    • NAID

      130006171618

    • ISSN
      0915-1559, 1347-5460
    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 金属材料の組織形成および凝固プロセスに関する分子動力学2017

    • Author(s)
      澁田靖
    • Journal Title

      分子シミュレーション研究会会誌 「アンサンブル」

      Volume: 19 Pages: 158-164

    • NAID

      130007424908

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Heterogeneity in homogeneous nucleation from billion-atom molecular dynamics simulation of solidification of pure metal2017

    • Author(s)
      Y. Shibuta, S. Sakane, E. Miyoshi, S. Okita, T. Takaki, M. Ohno
    • Journal Title

      Nature Communications

      Volume: 8 Issue: 1 Pages: 10-10

    • DOI

      10.1038/s41467-017-00017-5

    • NAID

      120006220003

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Grain growth in large-scale molecular dynamics simulation: linkage between atomic configuration and von Neumann-Mullins relation2016

    • Author(s)
      S. Okita, Y. Shibuta
    • Journal Title

      ISIJ International

      Volume: 56 Issue: 12 Pages: 2199-2207

    • DOI

      10.2355/isijinternational.isijint-2016-408

    • NAID

      130005251173

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Presentation] 超大規模分子動力学法シミュレーションによる核生成・凝固・粒成長過程の統一的理解2019

    • Author(s)
      澁田靖・大喜多慎・三好英輔・坂根慎治・高木知弘・大野宗一
    • Organizer
      日本鉄鋼協会 第177回春季講演大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Microstructure formation in large-scale molecular dynamics simulation2018

    • Author(s)
      Y. Shibuta, S. Okita, S. Sakane, E. Miyoshi, T. Takaki, M. Ohno
    • Organizer
      MMM2018
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 分子動力学法シミュレーションによるFe-Cr合金固液界面物性の導出2018

    • Author(s)
      上野健祥・澁田靖
    • Organizer
      日本鉄鋼協会 第176回秋季講演大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Ni過冷融液からの均質核生成・組織生成過程の分子動力学シミュレーション2018

    • Author(s)
      折原駿介・澁田靖
    • Organizer
      日本金属学会 2018年秋期講演大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 分子動力学法シミュレーションによるAl過冷融液からの不均質核生成2018

    • Author(s)
      藤永拓也・澁田靖
    • Organizer
      日本金属学会 2018年秋期講演大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Molecular dynamics approach to solidification microstructure2018

    • Author(s)
      Y. Shibuta, S. Sakane, E. Miyoshi, S. Okita, T. Takaki, M. Ohno
    • Organizer
      CDSM2018
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 過冷却Ni相の分子動力学シミュレーションにおける12回対称準結晶の形成2018

    • Author(s)
      澁田靖・折原駿介・大喜多慎・阿部英司
    • Organizer
      日本物理学会 第73回年次大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 成依存性-大規模分子動力学の現状と展望-2017

    • Author(s)
      澁田靖
    • Organizer
      日本鉄鋼協会 第173回春季講演大会
    • Place of Presentation
      首都大学東京(東京都・八王子市)
    • Year and Date
      2017-03-15
    • Related Report
      2016 Annual Research Report
  • [Presentation] 組織形成・凝固に係る分子動力学研究の確立2017

    • Author(s)
      澁田靖
    • Organizer
      日本金属学会 2017年春期大会
    • Place of Presentation
      首都大学東京(東京都・八王子市)
    • Year and Date
      2017-03-15
    • Related Report
      2016 Annual Research Report
  • [Presentation] Very large scale molecular dynamics simulation of solidification2017

    • Author(s)
      Y. Shibuta, S. Sakane, E. Miyoshi, S. Okita, T. Takaki, M. Ohno
    • Organizer
      SP17 (6th Decennial International Conference on Solidification Processing)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Molecular dynamics approach to nucleation and solidification2017

    • Author(s)
      Y. Shibuta, S. Sakane, E. Miyoshi, S. Okita, T. Takaki, M. Ohno
    • Organizer
      MCSP2017
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Heterogeneity in homogeneous nucleation from billion-atom molecular dynamics simulation by multi-GPUs parallel computation2017

    • Author(s)
      Y. Shibuta, S. Sakane, E. Miyoshi, S. Okita, T. Takaki, M. Ohno
    • Organizer
      2017 MRS Fall Meeting & Exhibit
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 粒成長停滞機構解明に向けた超大規模分子動力学法シミュレーション2017

    • Author(s)
      大喜多慎・澁田靖
    • Organizer
      日本鉄鋼協会 第174回秋季講演大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] Atomic nature in solidification and grain growth by large-scale molecular dynamics simulation on GPU supercomputer2016

    • Author(s)
      Y. Shibuta, S. Okita, S. Sakane, T. Takaki, M. Ohno
    • Organizer
      by large-scale molecular dynamics simulation on GPU supercomputer
    • Place of Presentation
      Boston (USA)
    • Year and Date
      2016-11-27
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 大規模分子動力学から見る凝固組織生成2016

    • Author(s)
      澁田靖・大喜多慎・坂根慎治・高木知弘・大野宗一
    • Organizer
      日本鉄鋼協会 第172回秋季講演大会
    • Place of Presentation
      大阪大学(大阪府・豊中市)
    • Year and Date
      2016-09-20
    • Related Report
      2016 Annual Research Report
  • [Presentation] 超大規模分子動力学法シミュレーションによる粒成長過程解析2016

    • Author(s)
      大喜多慎・澁田靖
    • Organizer
      日本鉄鋼協会 第172回秋季講演大会
    • Place of Presentation
      大阪大学(大阪府・豊中市)
    • Year and Date
      2016-09-20
    • Related Report
      2016 Annual Research Report
  • [Presentation] Discussion on solidification and microstructure evolution from atomistic point of view: large-scale molecular dynamics simulations2016

    • Author(s)
      Y. Shibuta, S. Sakane, T. Takaki, M. Ohno
    • Organizer
      PRICM9
    • Place of Presentation
      京都国際会館(京都府・京都市)
    • Year and Date
      2016-08-01
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Large-scale molecular dynamics simulation of solidification and grain growth2016

    • Author(s)
      Y. Shibuta, S. Okita, S. Sakane, T. Takaki, M. Ohno
    • Organizer
      CSSCR2016
    • Place of Presentation
      Xi'an (China)
    • Year and Date
      2016-05-11
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Solidification in GPU supercomputer: linkage between atomistic and continuum scales2016

    • Author(s)
      Y. Shibuta, M. Ohno, T. Takaki
    • Organizer
      CALPHAD XLV
    • Place of Presentation
      淡路夢舞台(兵庫県・淡路市)
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Remarks] Materials Modelling Lab webpage

    • URL

      http://www.mse.t.u-tokyo.ac.jp/

    • Related Report
      2016 Annual Research Report
  • [Remarks] Nature Communications出版プレスリリース(東京大学工学部)

    • URL

      http://www.t.u-tokyo.ac.jp/foe/press/setnws_20170406154030766965468182.html

    • Related Report
      2016 Annual Research Report

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Published: 2016-04-21   Modified: 2020-03-30  

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