メゾスケール材料組織制御と現象解明に向けた定量的シミュレーション手法の開発

• Project/Area Number: 17J06356
• Research Category: Grant-in-Aid for JSPS Fellows
• Allocation Type: Single-year Grants
• Section: 国内
• Research Field: Materials/Mechanics of materials
• Research Institution: Kyoto Institute of Technology
• Principal Investigator: 三好 英輔 京都工芸繊維大学, 工芸科学研究科, 特別研究員(DC1)
• Project Period (FY): 2017-04-26 – 2020-03-31
• Project Status: Completed (Fiscal Year 2019)
• Budget Amount: ¥3,100,000 (Direct Cost: ¥3,100,000); Fiscal Year 2019: ¥1,000,000 (Direct Cost: ¥1,000,000); Fiscal Year 2018: ¥1,000,000 (Direct Cost: ¥1,000,000); Fiscal Year 2017: ¥1,100,000 (Direct Cost: ¥1,100,000)
• Keywords: 材料組織 / 粒成長 / 粒界物性 / フェーズフィールド法 / 分子動力学 / GPGPU

Outline of Annual Research Achievements

本研究は，フェーズフィールド（PF）法によるメゾスケール粒成長計算を軸に，分子動力学（MD）による原子計算，GPU汎目的計算を併用することで，定量的材料組織予測と冶金学的諸現象の解明を目指すものである．本年度は，「PF法による大規模異方性粒成長計算」，「MDとPF法のデータ同化による粒界物性取得」を主に行った．
大規模PF粒成長計算に関する研究では，SteinbachらのPF粒成長モデル，収束計算アルゴリズム，および結晶方位差の高速演算機能を複数GPU並列計算コードに実装し， 3百万結晶粒を用いた世界最大の異方性粒成長計算を可能とした．さらに，粒界物性異方性をRead-Shockley関係とＳ字モデルにより導入し，これらに含まれる異方性強度因子（高角粒界閾値）の値を変化させて系統的計算を行うことで，異方性強度と粒成長挙動の相関を初めて正確に解明することに成功した．また，異方性粒成長挙動は既存の粒成長理論では表現できず，これは理論の導出における仮定が異方性を有する系では成立しないことに起因するという，現象の解釈に資する新たな知見を得た．
粒界物性取得に関する研究では，PF粒成長コードにアンサンブルカルマンフィルタによるデータ同化を実装し，双子実験と呼ばれる数値テストを行うことで，多結晶系の十個以上の粒界に対して同時に物性評価が行えることを示した．さらに，純鉄に対するMD粒成長計算結果を観測データとしてPFとのデータ同化を行い，実際に粒界物性値を取得し，純鉄粒界の典型的なオーダーの値が得られていることを確認した．当初の目標であった粒界物性データベースの構築には至らなかったものの，そのための方法論は確立できたといえる．今後，MD-PFデータ同化による粒界物性取得に加え，上述の大規模PF計算技術を併用することで，材料開発加速に向けた高精度・高速な組織予測が実現するものと期待する．

Research Progress Status

令和元年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

令和元年度が最終年度であるため、記入しない。

Research Products

• [Journal Article] Accuracy Evaluation of Phase-field Models for Grain Growth Simulation with Anisotropic Grain Boundary Properties (2020)
  • Author(s): Miyoshi Eisuke、Takaki Tomohiro、Ohno Munekazu、Shibuta Yasushi
  • Journal Title: ISIJ International Volume: 60 Issue: 1 Pages: 160-167
  • DOI: 10.2355/isijinternational.ISIJINT-2019-305
  • NAID: 130007786258
  • ISSN: 0915-1559, 1347-5460
  • Year and Date: 2020-01-15
  • Peer Reviewed / Open Access
• [Journal Article] Large-scale phase-field simulation of three-dimensional isotropic grain growth in polycrystalline thin films (2019)
  • Author(s): Miyoshi Eisuke、Takaki Tomohiro、Ohno Munekazu、Shibuta Yasushi、Sakane Shinji、Aoki Takayuki
  • Journal Title: Modelling and Simulation in Materials Science and Engineering Volume: 27 Issue: 5 Pages: 054003-054003
  • DOI: 10.1088/1361-651x/ab1e8b
  • Peer Reviewed
• [Journal Article] Micrometer-scale molecular dynamics simulation of microstructure formation linked with multi-phase-field simulation in same space scale (2019)
  • Author(s): Shibuta Yasushi, Sakane Shinji, Miyoshi Eisuke, Takaki Tomohiro, Ohno Munekazu
  • Journal Title: Modelling and Simulation in Materials Science and Engineering Volume: 27 Issue: 5 Pages: 054002-054002
  • DOI: 10.1088/1361-651x/ab1d28
  • Peer Reviewed / Open Access
• [Journal Article] Correlation between three-dimensional and cross-sectional characteristics of ideal grain growth: large-scale phase-field simulation study (2018)
  • Author(s): E. Miyoshi, T. Takaki, M. Ohno, Y. Shibuta, S. Sakane, T. Shimokawabe, T. Aoki
  • Journal Title: Journal of Materials Science Volume: Vol. 53 Issue: 21 Pages: 21-21
  • DOI: 10.1007/s10853-018-2680-y
  • Peer Reviewed
• [Journal Article] Bridging molecular dynamics and phase-field methods for grain growth prediction (2018)
  • 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
  • Peer Reviewed
• [Journal Article] Grain growth kinetics in submicrometer-scale molecular dynamics simulation (2018)
  • 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
  • Peer Reviewed
• [Journal Article] Ultra-large-scale phase-field simulation study of ideal grain growth (2017)
  • Author(s): E. Miyoshi, T. Takaki, M. Ohno, Y. Shibuta, S. Sakane, T. Shimokawabe, T. Aoki
  • Journal Title: npj Computational Materials Volume: Vol.3, No.25 Issue: 1 Pages: 1-6
  • DOI: 10.1038/s41524-017-0029-8
  • Peer Reviewed / Open Access
• [Presentation] Multi-phase-field Modeling and Simulations of Polycrystalline Microstructure with Grain Boundary Phase (2020)
  • Author(s): Nakai Aoshi, Miyoshi Eisuke, Takaki Tomohiro
  • Organizer: TMS 2020 Annual Meeting & Exhibition
  • Int'l Joint Research
• [Presentation] Effects of Misorientation-Dependent Grain Boundary Properties on Grain Growth: Large-Scale Phase-Field Simulations and Analysis (2019)
  • Author(s): Miyoshi Eisuke, Takaki Tomohiro, Ohno Munekazu, Shibuta Yasushi, Sakane Shinji, Aoki Takayuki
  • Organizer: 7th Asian Pacific Congress on Computational Mechanics
  • Int'l Joint Research
• [Presentation] Investigation of a Method for Estimating Grain Boundary Properties by Data Assimilation Using Molecular Dynamics and Phase-Field Methods (2019)
  • Author(s): Fukushima Takumi, Miyoshi Eisuke, Takaki Tomohiro, Ohno Munekazu, Shibuta Yasushi
  • Organizer: 7th Asian Pacific Congress on Computational Mechanics
  • Int'l Joint Research
• [Presentation] 粒界物性の異方性を考慮した大規模multi-phase-field粒成長計算 (2019)
  • Author(s): 三好英輔，高木知弘，大野宗一，澁田靖，坂根慎治，青木尊之
  • Organizer: 日本機械学会第32回計算力学講演会
• [Presentation] Grain growth kinetics by large-scale molecular dynamics simulation (2019)
  • Author(s): Shibuta Yasushi, Okita Shin, Miyoshi Eisuke, Sakane Shinji, Takaki Tomohiro, Ohno Munekazu
  • Organizer: 7th International Conference on Recrystallization and Grain Growth
  • Int'l Joint Research / Invited
• [Presentation] Estimation of anisotropic grain boundary properties through data assimilation for molecular dynamics and phase-field simulations (2019)
  • Author(s): Miyoshi Eisuke, Takaki Tomohiro, Ohno Munekazu, Shibuta Yasushi
  • Organizer: 7th International Conference on Recrystallization and Grain Growth
  • Int'l Joint Research
• [Presentation] Large-scale multi-phase-field simulations of anisotropic grain growth—Effects of misorientation-dependent boundary energy and mobility (2019)
  • Author(s): Miyoshi Eisuke, Takaki Tomohiro, Ohno Munekazu, Shibuta Yasushi, Sakane Shinji, Aoki Takayuki
  • Organizer: The 4th International Symposium on Phase-Field Modelling in Materials Science
  • Int'l Joint Research
• [Presentation] Large-scale multi-phase-field simulation of polycrystalline grain growth with anisotropic grain boundary properties (2019)
  • Author(s): Miyoshi Eisuke, Takaki Tomohiro, Ohno Munekazu, Shibuta Yasushi, Sakane Shinji, Aoki Takayuki
  • Organizer: 5th International Conference on Advances in Solidification Processes & 5th International Symposium on Cutting Edge of Computer Simulation of Solidification, Casting and Refining
  • Int'l Joint Research
• [Presentation] 分子動力学法とphase-field法を用いたデータ同化による粒界物性評価法の検討 (2019)
  • Author(s): 福島拓実，三好英輔，高木知弘，大野宗一，澁田靖
  • Organizer: 第24回計算工学講演会
• [Presentation] 多結晶粒成長における粒界物性の方位差依存性の影響：大規模phase-fieldシミュレーションによる解析 (2019)
  • Author(s): 三好英輔，高木知弘，大野宗一，澁田靖，坂根慎治，青木尊之
  • Organizer: 日本材料学会第68期通常総会・学術講演会
• [Presentation] 粒成長過程における断面・立体組織特性の相関：大規模phase-field計算による研究 (2018)
  • Author(s): 三好英輔, 高木知弘, 大野宗一, 澁田靖, 坂根慎治, 下川辺隆史, 青木尊之
  • Organizer: 日本鉄鋼協会・日本金属学会関西支部 鉄鋼プロセス研究会・材料化学研究会 平成30年度第2回合同研究会
• [Presentation] 各種multi-phase-fieldモデルによる結晶粒成長シミュレーションの精度評価 (2018)
  • Author(s): 三好英輔, 高木知弘, 大野宗一, 澁田靖
  • Organizer: 日本機械学会第31回計算力学講演会
• [Presentation] Direct mapping from molecular dynamics to phase-field simulations for accurate prediction of grain growth (2018)
  • Author(s): Eisuke Miyoshi, Tomohiro Takaki, Yasushi Shibuta, Munekazu Ohno
  • Organizer: The 9th International Conference on Multiscale Materials Modeling (MMM2018)
  • Int'l Joint Research
• [Presentation] Accuracy evaluation of phase-field grain growth models with different functional forms (2018)
  • Author(s): Eisuke Miyoshi, Tomohiro Takaki, Munekazu Ohno, Yasushi Shibuta
  • Organizer: 55th Annual Technical Meeting of the Society of Engineering Science (SES2018)
  • Int'l Joint Research
• [Presentation] Polycrystalline Grain Growth Simulations Using the Molecular Dynamics and Multi-Phase-Field Methods (2018)
  • Author(s): Eisuke Miyoshi, Tomohiro Takaki, Yasushi Shibuta, Munekazu Ohno
  • Organizer: The 13th World Congress in Computational Mechanics (WCCM2018)
  • Int'l Joint Research
• [Presentation] Large-scale Phase-field Simulation of 3D Ideal Grain Growth: Testing the Mean-field Theory and Stereological Analysis (2018)
  • Author(s): Eisuke Miyoshi, Tomohiro Takaki, Munekazu Ohno, Yasushi Shibuta, Shinji Sakane, Takashi Shimokawabe, Takayuki Aoki
  • Organizer: 4th International Congress on 3D Materials Science (3DMS2018)
  • Int'l Joint Research
• [Presentation] 分子動力学法からPhase-Field法へのダイレクトマッピングによる多結晶粒成長予測の高精度化 (2018)
  • Author(s): 三好英輔, 高木知弘, 澁田靖, 大野宗一
  • Organizer: 第3回マルチスケール材料力学シンポジウム (日本材料学会第67期通常総会・学術講演会 併設)
• [Presentation] Statistical Behavior of Ideal Grain Growth: An Ultra-large-scale Phasefield Simulation Study (2018)
  • Author(s): E. Miyoshi, T. Takaki, M. Ohno, Y. Shibuta, S. Sakane, T. Shimokawabe, T. Aoki
  • Organizer: 2nd International Conference on Computational Design and Simulation of Materials (CDSM2018)
  • Int'l Joint Research
• [Presentation] 超大規模phase-fieldシミュレーションによる理想粒成長過程の研究 (2017)
  • Author(s): 三好英輔, 高木知弘, 大野宗一, 澁田靖, 坂根慎治, 下川辺隆史, 青木尊之
  • Organizer: 日本材料学会関西支部第12回若手シンポジウム
• [Presentation] 分子動力学計算による生成組織を初期構造としたMulti-Phase-Field粒成長計算 (2017)
  • Author(s): 三好英輔, 高木知弘, 澁田靖, 大野宗一
  • Organizer: 日本機械学会第30回計算力学講演会
• [Presentation] 断面観察からの立体的結晶粒組織の推定に関するPhase-Field法による研究 (2017)
  • Author(s): 三好英輔, 高木知弘, 大野宗一, 澁田靖, 坂根慎治, 下川辺隆史, 青木尊之
  • Organizer: 日本鉄鋼協会第174回秋季講演大会
• [Presentation] Phase-field study on the comparison of grain growth microstructures from three-dimensional and cross-sectional observations (2017)
  • Author(s): E. Miyoshi, T. Takaki, M. Ohno, Y. Shibuta, S. Sakane, T. Shimokawabe, T. Aoki
  • Organizer: 10th Pacific Rim International Conference on Modeling of Casting and Solidification Processes (MCSP2017)
  • Int'l Joint Research
• [Presentation] 大規模3D multi-phase-field計算に基づく2D断面上の粒成長挙動評価 (2017)
  • Author(s): 三好英輔, 高木知弘, 大野宗一, 澁田靖, 坂根慎治, 下川辺隆史, 青木尊之
  • Organizer: 第22回計算工学講演会
• [Remarks] 三好ホームページ
  • URL: http://www.cis.kit.ac.jp/~miyoshi/index.html
• [Remarks] 三好ホームページ
  • URL: http://www.cmd.kit.ac.jp/student/d7821008/index.html
• [Remarks] NPJ Computational Materials誌 プレスリリース（京都工芸繊維大学）
  • URL: https://www.kit.ac.jp/2017/07/nature-partner-journal/