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How does a glass break? : Atomic level fracture and application of machine learning

Research Project

Project/Area Number 19K03771
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Review Section Basic Section 13040:Biophysics, chemical physics and soft matter physics-related
Research InstitutionOita University

Principal Investigator

Iwashita Takuya  大分大学, 理工学部, 准教授 (30789508)

Project Period (FY) 2019-04-01 – 2023-03-31
Project Status Completed (Fiscal Year 2022)
Budget Amount *help
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2021: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2020: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2019: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Keywordsガラス / 液体 / 力学特性 / 粘度 / 分子動力学シミュレーション / 機械学習 / ガラス転移現象 / 応力 / 酸化物ガラス / レオロジー / ヒステリシス / 非平衡定常熱力学 / 過冷却液体 / 高温液体 / 構造異方性 / 荷電コロイド分散系 / 第一原理原子応力 / スケーリング則 / レオメータ / 局所力学量 / 異常検知 / 第一原理MD / 金属ガラス / 破壊 / 弾性変形 / 塑性変形
Outline of Research at the Start

高機能な金属ガラスの設計指針に直結する重要な課題は,どのようにガラスが壊れるのかという原子レベルでの破壊メカニズムの解明である.しかしながら,不規則構造のために,どこから破壊が発生するのかという根本的問題さえも解決できていない.本研究目的は,シミュレーションと機械学習を融合し,ガラス破壊の発生源を特定,さらにミクロな破壊からマクロな破壊の接続原理の解明である.まず,ガラスの局所構造パラメタを計算し,変形過程における多変量時系列データを作成する.次に,異常検知手法やパーコレーション解析を駆使し,破壊現象を定量化する.本研究により,ガラスの破壊や不規則構造が持つ物理的役割の解明が期待される.

Outline of Final Research Achievements

The objective of this research is to uncover the microscopic origins of the mechanical properties of glass and establish a relationship between the motion of particles and the flow properties that underlie the glass transition phenomenon. Through classical and first-principles molecular dynamics simulations, we have investigated the applicability of anomaly detection methods for the fracture of glass and elucidated a correlation between electronic properties and mechanical characteristics. Furthermore, we have made significant progress in developing machine learning potentials to facilitate large-scale simulations. Also, our studies have delved into a connection between local structural changes and viscosity. Notably, our experimental analysis has also unveiled the presence of scaling laws in rheology across salt-induced glass transition. These remarkable findings have substantially advanced our understanding of the origin of physical properties in both glass and liquid.

Academic Significance and Societal Importance of the Research Achievements

ガラスや液体のような構造不規則系は,我々の身の回りに多く存在するが,構造の不規則性のために十分な理解が得られていない部分が多い.特に,ガラス物性を構造から事前に予測することはできない.近年の計算機の進歩や機械学習手法の広がりは,新たな展開を生み出しており,不規則構造に関する新規な知見を得ることが期待されている.本研究では,ガラス変形における電子物性と力学物性の関係性を明らかにしており,この結果は構造不規則系の科学の進歩に大きく貢献している.

Report

(5 results)
  • 2022 Annual Research Report   Final Research Report ( PDF )
  • 2021 Research-status Report
  • 2020 Research-status Report
  • 2019 Research-status Report
  • Research Products

    (23 results)

All 2023 2022 2021 2020 2019 Other

All Int'l Joint Research (7 results) Journal Article (4 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 4 results,  Open Access: 2 results) Presentation (12 results) (of which Int'l Joint Research: 1 results,  Invited: 2 results)

  • [Int'l Joint Research] 北京師範大学(中国)

    • Related Report
      2022 Annual Research Report
  • [Int'l Joint Research] オークリッジ研究所(米国)

    • Related Report
      2022 Annual Research Report
  • [Int'l Joint Research] 北京師範大学(中国)

    • Related Report
      2021 Research-status Report
  • [Int'l Joint Research] オークリッジ研究所(米国)

    • Related Report
      2021 Research-status Report
  • [Int'l Joint Research] 北京師範大学(中国)

    • Related Report
      2020 Research-status Report
  • [Int'l Joint Research] テネシー大学(米国)

    • Related Report
      2020 Research-status Report
  • [Int'l Joint Research] オークリッジ研究所/テネシー大学(米国)

    • Related Report
      2019 Research-status Report
  • [Journal Article] Editorial: Modeling of structural and chemical disorders: From metallic glasses to high entropy alloys2022

    • Author(s)
      Yue Fan, Penghui Cao, Takuya Iwashita, Jun Ding
    • Journal Title

      Frontiers in Materials

      Volume: 9 Pages: 1006726-1006726

    • DOI

      10.3389/fmats.2022.1006726

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Scaling of Shear Rheology of Concentrated Charged Colloidal Suspensions across Glass Transition2022

    • Author(s)
      Wu Bin、Iwashita Takuya、Chen Wei-Ren
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 126 Issue: 4 Pages: 922-927

    • DOI

      10.1021/acs.jpcb.1c06683

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Strong Correlation Between Atomic-Level Pressures and Viscous Shear Relaxations in Liquids2020

    • Author(s)
      T. Iwashita, H. Koga, and S. Yamada
    • Journal Title

      JOM

      Volume: 72 Issue: 2 Pages: 854-859

    • DOI

      10.1007/s11837-019-03889-8

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] Shear Softening in a Metallic Glass: First-Principles Local-Stress Analysis2020

    • Author(s)
      I. Lobzenko, Y. Shiihara, T. Iwashita, and T. Egami
    • Journal Title

      Physical Review Letters

      Volume: 124 Issue: 8 Pages: 085503-085503

    • DOI

      10.1103/physrevlett.124.085503

    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Presentation] Viscosity and elementary excitations in molecular liquids2023

    • Author(s)
      T. Iwashita and W. Bin
    • Organizer
      American Physical Society
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 荷電コロイド分散系の塩誘起ガラス転移のレオロジとスケーリング則2022

    • Author(s)
      岩下拓哉,Wu Bin, Wei-Ren Chen
    • Organizer
      第10回ソフトマター研究会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 荷電コロイド分散系のレオロジーに対するスケーリング2022

    • Author(s)
      岩下拓哉
    • Organizer
      第36回分子シミュレーション研究会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 不規則構造物質の局所構造緩和2021

    • Author(s)
      岩下拓哉
    • Organizer
      日本物理学会秋季大会
    • Related Report
      2021 Research-status Report
    • Invited
  • [Presentation] 機械学習ポテンシャル原子応力による金属ガラス内部変形素子の特定2021

    • Author(s)
      加藤響,椎原良典,Ivan Lobzenko,松中大介,森英喜,岩下拓哉
    • Organizer
      第6回マルチスケール材料力学 シンポジウム
    • Related Report
      2020 Research-status Report
  • [Presentation] 液体の粘度と応力の局所的相関2019

    • Author(s)
      古賀遼生 岩下拓哉
    • Organizer
      日本物理学会秋季大会
    • Related Report
      2019 Research-status Report
  • [Presentation] 液体の局所粘度の空間相関2019

    • Author(s)
      古賀遼生 岩下拓哉
    • Organizer
      日本物理学会九州支部会
    • Related Report
      2019 Research-status Report
  • [Presentation] 液体金属における粘度の局所構造起源探索2019

    • Author(s)
      山田爽水 岩下拓哉
    • Organizer
      日本物理学会秋季大会
    • Related Report
      2019 Research-status Report
  • [Presentation] 局所力学量で視る液体の動力学2019

    • Author(s)
      山田爽水 岩下拓哉
    • Organizer
      日本物理学会九州支部会
    • Related Report
      2019 Research-status Report
  • [Presentation] 荷電コロイドの粘度と熱的活性過程の関係2019

    • Author(s)
      山崎拓真 岩下拓哉
    • Organizer
      日本物理学会九州支部会
    • Related Report
      2019 Research-status Report
  • [Presentation] 荷電コロイドの粘度と局所構造の相関2019

    • Author(s)
      山崎拓真 岩下拓哉
    • Organizer
      スパコンワークショップ2019
    • Related Report
      2019 Research-status Report
  • [Presentation] 不規則物質の動的欠陥探索と運動論2019

    • Author(s)
      岩下拓哉
    • Organizer
      レア・イベントの計算科学ワークショップ
    • Related Report
      2019 Research-status Report
    • Invited

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Published: 2019-04-18   Modified: 2024-01-30  

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