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Acceleration of Molecular Dynamics for Atomistic Understanding of Microstructure Formation Dynamics

Research Project

Project/Area Number 19H02415
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Review Section Basic Section 26010:Metallic material properties-related
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)

Project Period (FY) 2019-04-01 – 2022-03-31
Project Status Completed (Fiscal Year 2021)
Budget Amount *help
¥17,030,000 (Direct Cost: ¥13,100,000、Indirect Cost: ¥3,930,000)
Fiscal Year 2021: ¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Fiscal Year 2020: ¥7,020,000 (Direct Cost: ¥5,400,000、Indirect Cost: ¥1,620,000)
Fiscal Year 2019: ¥6,500,000 (Direct Cost: ¥5,000,000、Indirect Cost: ¥1,500,000)
Keywords金属物性 / 時間加速分子動力学 / メタダイナミクス / 非平衡界面物性 / 自由エネルギー曲面探索 / スローダイナミクス / 分子動力学 / 時間加速化 / 固相拡散 / ハイパーダイナミクス
Outline of Research at the Start

本研究では合金組織のさらなる高精度制御に向けて,時間スケールの限界から現行のMD法では到達不可能な組織形成に係るスローダイナミクス現象の原子論的描像を明らかにすることを目的とする.具体的には,Hyperdynamicsを基にした時間加速化MD法を導入し,粒界偏析や時効硬化など固相拡散に由来する動的現象の全原子解析を試みる.純物質を想定したモデル系のみならず実用合金の典型例も取り扱い,加速化MDの有用性を金属材料学的視点から確立する.これらの知見を俯瞰的に統合し,原子スケール計算研究に立脚した合金組織高精度制御実現を目指す.

Outline of Final Research Achievements

In this study, a new virtual atom acceleration method is developed by extending Collected Variable driven Hyperdynamics (CVHD) method, which is one of the acceleration methods for molecular dynamics (MD) simulations. This method enables time acceleration of solute diffusion not only in an institutional solid solution (Fe-C) but also in a substitutional solid solution (Fe-Cr). Furthermore, we have developed a new method for calculating the solid-liquid interfacial energy at non-equilibrium interfaces (outside the melting point) without defining the liquid phase by applying the free energy surface search method based on metadynamics. Using this method, we investigated the temperature dependence of the interfacial energy of pure iron solid-liquid interfaces and found that the interfacial energy increases with increasing undercooling temperature.

Academic Significance and Societal Importance of the Research Achievements

本研究において新たに開発した,数値シミュレーションに基づく非平衡温度下における界面物性温度依存性導出手法は,実験的に計測が困難な高温物性値の理解を可能にし,材料組織予測技術の高精度化に貢献できる.また数値シミュレーションに基づく材料組織学の新たな学理発展が期待される.

Report

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

    (16 results)

All 2022 2021 2020 Other

All Int'l Joint Research (2 results) Journal Article (9 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 9 results,  Open Access: 4 results) Presentation (5 results) (of which Int'l Joint Research: 3 results,  Invited: 1 results)

  • [Int'l Joint Research] アントワープ大学(ベルギー)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] アントワープ大学(ベルギー)

    • Related Report
      2019 Annual Research Report
  • [Journal Article] Temperature Dependence of Solid-Liquid Interfacial Energy for Pure Metals by Metadynamics-Based Simulations2022

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

      MATERIALS TRANSACTIONS

      Volume: 63 Issue: 2 Pages: 209-216

    • DOI

      10.2320/matertrans.MT-M2021156

    • NAID

      130008144068

    • ISSN
      1345-9678, 1347-5320
    • Year and Date
      2022-02-01
    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Accelerated molecular dynamics simulation of vacancy diffusion in substitutional alloy with collective variable-driven hyperdynamics2021

    • Author(s)
      Ebina Hiroyasu、Fukuhara Satoru、Shibuta Yasushi
    • Journal Title

      Computational Materials Science

      Volume: 196 Pages: 110577-110577

    • DOI

      10.1016/j.commatsci.2021.110577

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Free energy surface of initial cap formation in carbon nanotube growth2021

    • Author(s)
      Fukuhara Satoru、Shibuta Yasushi
    • Journal Title

      Nanoscale Advances

      Volume: 3 Issue: 21 Pages: 6191-6196

    • DOI

      10.1039/d1na00377a

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Bayesian Data Assimilation of Temperature Dependence of Solid?Liquid Interfacial Properties of Nickel2021

    • Author(s)
      Nagatsuma Yuhi、Ohno Munekazu、Takaki Tomohiro、Shibuta Yasushi
    • Journal Title

      Nanomaterials

      Volume: 11 Issue: 9 Pages: 2308-2308

    • DOI

      10.3390/nano11092308

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles2021

    • Author(s)
      Fukuhara Satoru、Bal Kristof M.、Neyts Erik C.、Shibuta Yasushi
    • Journal Title

      Carbon

      Volume: 171 Pages: 806-813

    • DOI

      10.1016/j.carbon.2020.09.059

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Nucleation Dynamics in Al Solidification with Al-Ti Refiners by Molecular Dynamics Simulation2020

    • Author(s)
      Takuya Fujinaga, Yoshimi Watanabe, Yasushi Shibuta
    • Journal Title

      Computational Materials Science

      Volume: 182 Pages: 1097631-6

    • DOI

      10.1016/j.commatsci.2020.109763

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Machine learning approach to automated analysis of atomic configuration of molecular dynamics simulation2020

    • Author(s)
      Fukuya Teppei、Shibuta Yasushi
    • Journal Title

      Computational Materials Science

      Volume: 184 Pages: 109880-109880

    • DOI

      10.1016/j.commatsci.2020.109880

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Free energy barriers from biased molecular dynamics simulations2020

    • Author(s)
      Bal Kristof M.、Fukuhara Satoru、Shibuta Yasushi、Neyts Erik C.
    • Journal Title

      The Journal of Chemical Physics

      Volume: 153 Issue: 11 Pages: 114118-114118

    • DOI

      10.1063/5.0020240

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics2020

    • Author(s)
      Fukuhara Satoru、Bal Kristof M.、Neyts Erik C.、Shibuta Yasushi
    • Journal Title

      Computational Materials Science

      Volume: 177 Pages: 109581-109581

    • DOI

      10.1016/j.commatsci.2020.109581

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Presentation] メタダイナミクスを用いた純金属固液界面エネルギー温度依存性の検討2022

    • Author(s)
      上野健祥・澁田靖
    • Organizer
      日本鉄鋼協会 第183回春季講演大会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Bridging the gap between molecular dynamics and phase-field simulations for microstructure formation2021

    • Author(s)
      Yasushi Shibuta
    • Organizer
      2021 International Conference on Phase-Field Method and Related Methods
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] メタダイナミクスを用いた非平衡温度下の純鉄固液界面エネルギー導出2021

    • Author(s)
      上野健祥・福原智・澁田靖
    • Organizer
      日本鉄鋼協会 第181回春季講演大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] Solid-liquid interfacial energy of Fe-Cr alloy under temperature gradient by molecular dynamics simulation2020

    • Author(s)
      K. Ueno, Y. Shibuta
    • Organizer
      MCWASP XV
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Molecular dynamics approach to athermal heterogeneous nucleation of solidification2020

    • Author(s)
      T. Fujinaga, Y. Shibuta
    • Organizer
      MCWASP XV
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research

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Published: 2019-04-18   Modified: 2023-01-30  

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