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Application of Global Reaction Route Mapping Method to Migration-Behavior Analyses of Lattice Defects and Its Deployment to Real Time Scale Simulations

Research Project

Project/Area Number 19K21917
Research Category

Grant-in-Aid for Challenging Research (Exploratory)

Allocation TypeMulti-year Fund
Review Section Medium-sized Section 18:Mechanics of materials, production engineering, design engineering, and related fields
Research InstitutionKyoto University of Advanced Science

Principal Investigator

Matsumoto Ryosuke  京都先端科学大学, 工学部, 准教授 (80363414)

Project Period (FY) 2019-06-28 – 2022-03-31
Project Status Completed (Fiscal Year 2021)
Budget Amount *help
¥5,980,000 (Direct Cost: ¥4,600,000、Indirect Cost: ¥1,380,000)
Fiscal Year 2021: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
Fiscal Year 2020: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
Fiscal Year 2019: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Keywords格子欠陥 / 活性化エネルギー / 材料力学 / 統計力学 / 原子シミュレーション
Outline of Research at the Start

2019年度中に大域的反応経路探索(GRRM)法の並列化プログラムの作成を終え,単空孔や複空孔などの比較的単純な格子欠陥の運動・拡散挙動の解析に適用する.2020年度には,既存手法による検証や高速化を終えた後に,カイネティックモンテカルロ(KMC)法との連成解法の構築に取り掛かる.2021年度には現存の手法では解析できない実現象のタイムスケールでの複数の格子欠陥が関わる複雑な問題(転位の相互作用問題等)に挑戦する.

Outline of Final Research Achievements

The Global Reaction Route Mapping method was implemented to parallel computers, and some high speeding techniques for crystalline materials were introduced. We applied our method to the analyses of diffusion behavior of vacancy-type defects for which conventional methods are applicable, and then evaluated the accuracy of our method. It was shown that the possible structure changes from given initial structures are comprehensively listed up with associated activation energies. The method can be a powerful means to unravel the complicated behavior of lattice defects.

Academic Significance and Societal Importance of the Research Achievements

金属材料の力学特性は究極的にはミクロな欠陥の挙動に支配されているため,それらの欠陥の運動や相互作用の詳細を知ることは,部材の挙動予測や材料の高強度化において重要です.しかしながら,実際の時間スケールで複数の欠陥の複雑な相互作用を取り扱うことができる汎用的な計算手法が存在していません.本研究では,大域的反応経路探索法を結晶性の材料に適用し計算の効率化を行ないました.そして,空孔性の欠陥が生じる構造変化とそれに必要な活性化エネルギーを,予備知識なしに網羅できることを示しました.本研究により,従来手法では解析が困難であった欠陥の複雑な運動を紐解く有力な手段が得られました.

Report

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

    (9 results)

All 2021 2020 2019 Other

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

  • [Journal Article] Volumetric Strain Dependence of Quantum Diffusion of Hydrogen in bcc Iron2021

    • Author(s)
      Nagase Shuki、Matsumoto Ryosuke
    • Journal Title

      ISIJ International

      Volume: 61 Issue: 4 Pages: 1294-1299

    • DOI

      10.2355/isijinternational.ISIJINT-2020-340

    • NAID

      130008024883

    • ISSN
      0915-1559, 1347-5460
    • Year and Date
      2021-04-15
    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Evaluation and Modeling of Anisotropic Stress Effect on Hydrogen Diffusion in Bcc Iron2020

    • Author(s)
      Nagase Shuki、Matsumoto Ryosuke
    • Journal Title

      MATERIALS TRANSACTIONS

      Volume: 61 Issue: 7 Pages: 1265-1271

    • DOI

      10.2320/matertrans.Z-M2020823

    • NAID

      130007864137

    • ISSN
      1345-9678, 1347-5320
    • Year and Date
      2020-07-01
    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Evaluation and Modeling of Anisotropic Stress Effect on Hydrogen Diffusion in Bcc Iron2020

    • Author(s)
      NAGASE Shuki、MATSUMOTO Ryosuke
    • Journal Title

      Journal of the Society of Materials Science, Japan

      Volume: 69 Issue: 2 Pages: 119-125

    • DOI

      10.2472/jsms.69.119

    • NAID

      130007800435

    • ISSN
      0514-5163, 1880-7488
    • Year and Date
      2020-02-15
    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Open Access
  • [Presentation] Hydrogen-Vacancy Complexes in bcc-Fe: Diffusion, Clusterization, Dissociation, and Influence on Dislocation2021

    • Author(s)
      R. Matsumoto, C. Sano, S. Taketomi, and K. Ebihara
    • Organizer
      17th International Conference on Diffusion in Solids and Liquids (DSL2021)
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 原子モデルに基づく水素脆化の素過程の検討(Al中のボイド成長とFe中の転位運動)2021

    • Author(s)
      松本龍介
    • Organizer
      軽金属学会「アルミニウム中の水素と材料物性研究会 第5回研究会」
    • Related Report
      2020 Research-status Report
    • Invited
  • [Presentation] Atomistic Study of Nonhydrostatic Stress Effects on the Hydrogen Diffusion in Fe2019

    • Author(s)
      R. Matsumoto, S. Nagase, S. Taketomi
    • Organizer
      International Conference on Diffusion in Solids and Liquids (DSL-2019)
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Remarks] researchmap

    • URL

      https://researchmap.jp/read0115219

    • Related Report
      2021 Annual Research Report 2020 Research-status Report 2019 Research-status Report
  • [Remarks] 京都先端科学大学 教員紹介

    • URL

      https://www.kuas.ac.jp/edu-research/profile/ryosuke-matsumoto

    • Related Report
      2021 Annual Research Report 2020 Research-status Report
  • [Remarks] 京都先端科学大学 教員紹介

    • URL

      https://www.kuas.ac.jp/edu-research/profile/ryosuke-matsumoto

    • Related Report
      2019 Research-status Report

URL: 

Published: 2019-07-04   Modified: 2023-01-30  

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