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Atomistic study of factors controlling crystallization process of metals using long-timescale modeling

Research Project

Project/Area Number 17H04949
Research Category

Grant-in-Aid for Young Scientists (A)

Allocation TypeSingle-year Grants
Research Field Physical properties of metals/Metal-base materials
Research InstitutionNational Institute for Materials Science

Principal Investigator

WAKEDA Masato  国立研究開発法人物質・材料研究機構, 構造材料研究拠点, 主任研究員 (00550203)

Project Period (FY) 2017-04-01 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥10,270,000 (Direct Cost: ¥7,900,000、Indirect Cost: ¥2,370,000)
Fiscal Year 2019: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Fiscal Year 2018: ¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Fiscal Year 2017: ¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000)
Keywords分子動力学法 / 合金 / 液体 / 結晶化 / アモルファス金属 / 過冷却液体 / 結晶成長 / 動的特性 / 原子シミュレーション / 金属材料 / 機械材料・材料力学
Outline of Final Research Achievements

In this study, atomic analyses for the crystallization process were conducted using long-timescale modeling, atomic modeling for the crystal nucleation process and crystal growth process in liquid alloys. This study investigated important factors of crystallization. Based on these analyses, a method to evaluate the crystallization process was proposed based on the atomistic theory. Atomistic knowledge about the effects of alloy composition on crystal nucleation and growth in liquid alloys were also discussed. The results obtained in this study will be basic information for understanding the microstructure formation process of alloys.

Academic Significance and Societal Importance of the Research Achievements

結晶化過程は金属材料の組織形成において重要である.例えばアモルファス金属では非晶質構造を得るために液体状態からの冷却過程において結晶化を抑制する必要があり,結晶化プロセスに関する原子論的知見が材料作製において役立つと考える.また一般的な結晶金属においても,結晶化は金属材料組織形成の支配的な因子の一つである.本課題では結晶化プロセスについて,長時間で生じる結晶化を評価する手法や,結晶化を支配する因子について調査を実施した.本課題で得られた成果は金属材料の結晶化シミュレーション,および組織形成過程において役立つ知見となる.

Report

(4 results)
  • 2019 Annual Research Report   Final Research Report ( PDF )
  • 2018 Annual Research Report
  • 2017 Annual Research Report
  • Research Products

    (17 results)

All 2019 2018 2017

All Journal Article (4 results) (of which Peer Reviewed: 4 results,  Open Access: 2 results) Presentation (13 results) (of which Int'l Joint Research: 5 results,  Invited: 3 results)

  • [Journal Article] Heterogeneous structural changes correlated to local atomic order in thermal rejuvenation process of Cu-Zr metallic glass2019

    • Author(s)
      Wakeda Masato、Saida Junji
    • Journal Title

      Science and Technology of Advanced Materials

      Volume: 20 Issue: 1 Pages: 632-642

    • DOI

      10.1080/14686996.2019.1624140

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Structural relaxation affecting shear-transformation avalanches in metallic glasses2019

    • Author(s)
      Niiyama Tomoaki、Wakeda Masato、Shimokawa Tomotsugu、Ogata Shigenobu
    • Journal Title

      Physical Review E

      Volume: 100 Issue: 4 Pages: 043002-043002

    • DOI

      10.1103/physreve.100.043002

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] An atomistically informed kinetic Monte Carlo model for predicting solid solution strengthening of body-centered cubic alloys2019

    • Author(s)
      Shuhei Shinzato, Masato Wakeda, Shigenobu Ogata
    • Journal Title

      International Journal of Plasticity

      Volume: 印刷中 Pages: 319-337

    • DOI

      10.1016/j.ijplas.2019.03.004

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Predictive modeling of Time-Temperature-Transformation diagram of metallic glasses based on atomistically-informed classical nucleation theory2017

    • Author(s)
      Y. Sato, C. Nakai, M. Wakeda, S. Ogata
    • Journal Title

      Scientific Reports

      Volume: 7 Issue: 1

    • DOI

      10.1038/s41598-017-06482-8

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Presentation] 二元系液体合金中の結晶成長速度に関する原子シミュレーション解析2019

    • Author(s)
      譯田 真人
    • Organizer
      第5回材料WEEK
    • Related Report
      2019 Annual Research Report
  • [Presentation] 鉄合金中のらせん転位解析 :原子論計算によるアプローチ2019

    • Author(s)
      譯田 真人
    • Organizer
      微小領域の力学特性評価とマルチスケールモデリング
    • Related Report
      2019 Annual Research Report
  • [Presentation] 第一原理計算に基づく純チタンの固相-固相変態解析2019

    • Author(s)
      山本卓人,譯田真人,湯本敦史,渡邊 誠
    • Organizer
      第5回材料WEEK
    • Related Report
      2019 Annual Research Report
  • [Presentation] 鉄中の侵入型元素間の相互作用に関する電子論解析2018

    • Author(s)
      譯田 真人
    • Organizer
      第3回マルチスケール材料力学シンポジウム
    • Related Report
      2018 Annual Research Report
  • [Presentation] Molecular dynamics study on nanoindentation of iron with a planar defect2018

    • Author(s)
      Masato Wakeda
    • Organizer
      The Sixth International Indentation Workshop
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Analysis of crystal nucleus in glass-forming liquids using molecular dynamics simulations2018

    • Author(s)
      Masato Wakeda, Ogata Shigenobu
    • Organizer
      THERMEC‘2018 (International Conference on PROCESSING & MANUFACTURING OF ADVANCED MATERIALS Processing, Fabrication, Properties, Applications)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Atomistic study of dislocation-solute interaction in iron alloys based on ab initio calculation2018

    • Author(s)
      Masato Wakeda
    • Organizer
      International symposium on Atomistic Processes of Crystal Plasticity Toward quantitative understanding of crystal strength
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Atomic analysis of crystalline nucleation and growth in the supercooled liquid of glass-forming binary alloy2018

    • Author(s)
      Masato Wakeda, Ogata Shigenobu
    • Organizer
      9th Multiscale Materials Modeling (MMM) conference
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 原子論に基づく金属ガラスのTTT線図およびガラス形成能の評価2018

    • Author(s)
      佐藤悠治,譯田真人,尾方成信
    • Organizer
      日本金属学会2018年春季(第162回)講演大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 液体合金における結晶核形成過程の分子動力学解析2017

    • Author(s)
      譯田真人,尾方成信
    • Organizer
      材料シンポジウム
    • Related Report
      2017 Annual Research Report
  • [Presentation] Atomic study of the crystal nucleus in the supercooled liquids of Cu-Zr binary alloys2017

    • Author(s)
      Masato Wakeda, Shigenobu Ogata
    • Organizer
      JSPM International Conference on Powder and Powder Metallurgy ~ 60th Anniversary ~ (JSPMIC2017)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 原子論に基づく非晶質金属の構造若返り解析2017

    • Author(s)
      譯田真人
    • Organizer
      計算統計物理学研究会 第7回研究会
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] 結晶核生成の原子論的解析に基づくガラス形成能の評価手法の検討2017

    • Author(s)
      佐藤悠治, 中井千晶, 譯田真人, 尾方成信
    • Organizer
      第2回マルチスケール材料力学シンポジウム
    • Related Report
      2017 Annual Research Report

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Published: 2017-04-28   Modified: 2021-02-19  

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