Modeling and simulation on mechanical properties of high entropy alloys

• Project Area: High Entropy Alloys - Science of New Class of Materials Based on Elemental Multiplicity and Heterogeneity
• Project/Area Number: 18H05453
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Osaka University
• Principal Investigator: 尾方 成信 大阪大学, 基礎工学研究科, 教授 (20273584)
• Co-Investigator(Kenkyū-buntansha): 都留 智仁 国立研究開発法人日本原子力研究開発機構, 原子力科学研究部門 原子力科学研究所 原子力基礎工学研究センター, 研究職 (80455295) ; 下川 智嗣 金沢大学, 機械工学系, 教授 (40361977) ; 久保 百司 東北大学, 金属材料研究所, 教授 (90241538) ; 青柳 吉輝 東北大学, 工学研究科, 准教授 (70433737) ; 弓削 是貴 京都大学, 工学研究科, 准教授 (70512862)
• Project Period (FY): 2018-06-29 – 2023-03-31
• Project Status: Granted (Fiscal Year 2020)
• Budget Amount: ¥199,940,000 (Direct Cost: ¥153,800,000、Indirect Cost: ¥46,140,000); Fiscal Year 2021: ¥42,250,000 (Direct Cost: ¥32,500,000、Indirect Cost: ¥9,750,000); Fiscal Year 2020: ¥43,550,000 (Direct Cost: ¥33,500,000、Indirect Cost: ¥10,050,000); Fiscal Year 2019: ¥36,920,000 (Direct Cost: ¥28,400,000、Indirect Cost: ¥8,520,000); Fiscal Year 2018: ¥41,210,000 (Direct Cost: ¥31,700,000、Indirect Cost: ¥9,510,000)
• Keywords: ハイエントロピー合金 / 力学特性 / 計算材料科学

Outline of Annual Research Achievements

本年度は、計画班および領域全体の目標達成に向けて以下の研究を実施した。
①ハイエントロピー合金の特性を表現するニューラルネットワーク原子間相互作用の構築、②大規模第一原理計算によるハイエントロピー合金の転位芯構造解析、③ハイエントロピー合金における傾角粒界からの転位放出現象、④FCC型ハイエントロピー合金の応力腐食割れに関する反応分子動力学シミュレーション、⑤結晶塑性モデルにおけるエントロピー合金の低積層欠陥エネルギーに関する検討、⑥ハイエントロピー合金の微視的構造と多体相互作用の幾何学的考察
以上の研究により、次のことが明らかになるかもしくは達成された。
①ハイエントロピー合金の世界初のニューラルネットワークを活用した原子間相互作用を構築した。②BCC構造を有するハイエントロピー合金のらせん転位の転位芯構造の詳細を解明した。③ハイエントロピー合金における傾角粒界からの転位放出現象を原子論的に解析し、粒界偏析の強度への関与を示唆した。④Fe、Ni、Cr、Co、H、O間のReaxFF原子間相互作用を開発し表面およびき裂先端における化学反応の反応分子動力学解析に成功した。⑤結晶塑性論による有限要素解析を行い、転位の相互作用が力学特性に及ぼす影響を評価した。⑥種々の3 元系合金の短距離秩序構造が原子半径比に基づいて系統的に整理できることや、微視的構造と多体相互作用の集合としての対応関係がuniversal に定式化できることを明らかにした。
これらの成果により、ハイエントロピー合金結晶およびその中に存在する格子欠陥の特徴が明らかになり、力学特性および腐食メカニズムの解明に向けた新たな知見が獲得できた。また、今後のさらなる発展的解析に必要な解析ツール、モデリング手法を手に入れることができた。

Current Status of Research Progress

1: Research has progressed more than it was originally planned.

Reason

当初計画していた、格子欠陥の各種解析に加えて、解析のボトルネックとなっていた原子間相互作用をニューラルネットワークを用いて開発でき、計画を上回る進展があった。

Strategy for Future Research Activity

次年度は、９月中旬に計画班の合宿形式の研究連携打ち合わせ会議を実施し、各自の研究の進捗を互いに把握し、年度内に実施する研究内容の詳細と計画班内外との連携方針を議論する。全体的な方針としては、本年度整備した、原子間相互作用、粒界の偏析や粒界の特性の解析手法、結晶塑性モデル、転位芯モデル、微視的構造モデルを応用し、ハイエントロピー合金の力学特性の根源の解明に向け、計画班全員が一丸となって連携し加速的に研究を進展させる。それとともに、領域内の他計画班や公募研究との連携をこれまでにも増して積極的に進めていく。

Research Products

• [Int'l Joint Research] Johns Hopkins University/The University of Tennessee/Massachusetts Institute of Technology(米国)
• [Int'l Joint Research] 西安交通大学/City University of Hong Kong/Tsinghua University(中国)
• [Int'l Joint Research] 台湾国立交通大学(その他の国・地域 台湾)
• [Int'l Joint Research] Chinese Academy of Sciences/Wuhan university/Taiyuan University of Technology(中国)
• [Int'l Joint Research] University of Tennessee/Oak Ridge National Laboratory/University of Illinois(米国)
• [Int'l Joint Research] National Chiao Tung University(その他の国・地域 台湾)
• [Journal Article] Dislocation Emission from Grain Boundaries in High-Entropy Alloys: Influence of Atomic Compositions at Grain Boundaries (2020)
  • Author(s): SHIOTANI Kohei、NIIYAMA Tomoaki、SHIMOKAWA Tomotsugu
  • Journal Title: J. Soc. Mat. Sci., Japan Volume: 69 Issue: 2 Pages: 141-148
  • DOI: 10.2472/jsms.69.141
  • ISSN: 0514-5163, 1880-7488
  • Peer Reviewed
• [Journal Article] Anomalous solution softening by unique energy balance mediated by kink mechanism in tungsten-rhenium alloys (2020)
  • Author(s): Tsuru Tomohito、Wakeda Masato、Suzudo Tomoaki、Itakura Mitsuhiro、Ogata Shigenobu
  • Journal Title: Journal of Applied Physics Volume: 127 Pages: 025101-025101
  • DOI: 10.1063/1.5131279
  • Peer Reviewed
• [Journal Article] Hydrogen-accelerated spontaneous microcracking in high-strength aluminium alloys (2020)
  • Author(s): Tsuru Tomohito、Shimizu Kazuyuki、Yamaguchi Masatake、Itakura Mitsuhiro、Ebihara Kenichi、Bendo Artenis、Matsuda Kenji、Toda Hiroyuki
  • Journal Title: Scientific Reports Volume: 10 Pages: 1998-1998
  • DOI: 10.1038/s41598-020-58834-6
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Synergistic effect of lattice strain and Co doping on enhancing thermal stability in Fe16N2 thin film with high magnetization (2020)
  • Author(s): Wang Lei、Feng Chun、Cao Mi-Dan、Meng Fei、Li Yu-Kun、Yin Jian-Juan、Li Bao-He、Ogata Shigenobu、Geng Wen-Tong、Yu Guang-Hua
  • Journal Title: Journal of Magnetism and Magnetic Materials Volume: 495 Pages: 165873-165873
  • DOI: 10.1016/j.jmmm.2019.165873
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] マグネシウムの延性・靭性向上のための合金設計：第一原理計算からのアプローチ (2020)
  • Author(s): 都留智仁
  • Journal Title: 軽金属 Volume: 1
• [Journal Article] Phase transformation assisted twinning in a face-centered-cubic FeCrNiCoAl high entropy alloy (2019)
  • Author(s): Yu Peijun、Feng Rui、Du Junping、Shinzato Shuhei、Chou Jyh-Pin、Chen Bilin、Lo Yu-Chieh、Liaw Peter K.、Ogata Shigenobu、Hu Alice
  • Journal Title: Acta Materialia Volume: 181 Pages: 491-500
  • DOI: 10.1016/j.actamat.2019.10.012
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Structural relaxation affecting shear-transformation avalanches in metallic glasses (2019)
  • Author(s): Niiyama Tomoaki、Wakeda Masato、Shimokawa Tomotsugu、Ogata Shigenobu
  • Journal Title: Physical Review E Volume: 100 Pages: 043002-043002
  • DOI: 10.1103/physreve.100.043002
  • Peer Reviewed
• [Journal Article] Controlled growth of single-crystalline metal nanowires via thermomigration across a nanoscale junction (2019)
  • Author(s): Xie De-Gang、Nie Zhi-Yu、Shinzato Shuhei、Yang Yue-Qing、Liu Feng-Xian、Ogata Shigenobu、Li Ju、Ma Evan、Shan Zhi-Wei
  • Journal Title: Nature Communications Volume: 10 Pages: 4478-4478
  • DOI: 10.1038/s41467-019-12416-x
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Bidirectional-Stability Breaking in Thermodynamic Average for Classical Discrete Systems (2019)
  • Author(s): Yuge Koretaka、Ohta Shouno
  • Journal Title: J. Phys. Soc. Jpn. Volume: 88 Issue: 10 Pages: 104803-104803
  • DOI: 10.7566/jpsj.88.104803
  • NAID: 210000157080
  • ISSN: 0031-9015, 1347-4073
  • Peer Reviewed
• [Journal Article] Atomistic prediction of the temperature- and loading-rate-dependent first pop-in load in nanoindentation (2019)
  • Author(s): Sato Yuji、Shinzato Shuhei、Ohmura Takahito、Ogata Shigenobu
  • Journal Title: Int. J. Plasticity Volume: 121 Pages: 280-292
  • DOI: 10.1016/j.ijplas.2019.06.012
  • Peer Reviewed
• [Journal Article] Microscopic Geometry Rules Ordering Tendency for Multicomponent Disordered Alloys (2019)
  • Author(s): Yuge Koretaka、Ohta Shouno
  • Journal Title: J. Phys. Soc. Jpn. Volume: 88 Issue: 5 Pages: 054803-054803
  • DOI: 10.7566/jpsj.88.054803
  • NAID: 40021885957
  • ISSN: 0031-9015, 1347-4073
  • Peer Reviewed
• [Journal Article] Anharmonicity in Structural Degree of Freedom:A Central Key fidirectional Stability in Thermodynamic Average (2019)
  • Author(s): K. Yuge, S. Ohta, T. Setoyama, R. Miyake
  • Journal Title: AMTC letters Volume: 6 Pages: 232-233
  • Peer Reviewed
• [Journal Article] Efficient Construction of Special Microscopic States for Thermodynamically Equilibrium State Based on Singular Value Decomposition (2019)
  • Author(s): R. Miyake, S. Ohta, K. Yuge
  • Journal Title: AMTC letters Volume: 6 Pages: 162-163
  • Peer Reviewed
• [Journal Article] Systematic, Exact Formulation of Multivariate Moments for Configurational Geometry in Crystalline Solids (2019)
  • Author(s): S. Ohta, K. Yuge
  • Journal Title: AMTC letters Volume: 6 Pages: 234-235
  • Peer Reviewed
• [Journal Article] An atomistically informed kinetic Monte Carlo model for predicting solid solution strengthening of body-centered cubic alloys (2019)
  • 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
  • Peer Reviewed
• [Journal Article] Temperature-dependent nucleation kinetics of Guinier-Preston zones in Al-Cu alloys: An atomistic kinetic Monte Carlo and classical nucleation theory approach (2019)
  • Author(s): Miyoshi Hiroshi、Kimizuka Hajime、Ishii Akio、Ogata Shigenobu
  • Journal Title: Acta Materialia Volume: 179 Pages: 262-272
  • DOI: 10.1016/j.actamat.2019.08.032
  • Peer Reviewed
• [Journal Article] Mechanism of Hardening and Damage Initiation in Oxygen Embrittlement of Body-Centred-Cubic Niobium (2019)
  • Author(s): Ping-Jiong Yang, Qing-Jie Li, Tomohito Tsuru, Shigenobu Ogata, Jie-Wen Zhang, Hong-Wei Sheng, Zhi-Wei Shan, Gang Sha, Wei-Zhong Han, Ju Li, Evan Ma
  • Journal Title: Acta Materialia Volume: 168 Pages: 331-342
  • DOI: 10.1016/j.actamat.2019.02.030
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Modeling of twinning-induced plasticity of high entropy alloy based on crystal plasticity (2019)
  • Author(s): T. Tsukuda, Y. Aoyagi
  • Journal Title: Proceedings of the 10th Pacific Rim International Conference on Advanced Materials and Processing Volume: - Pages: 866-871
  • Peer Reviewed
• [Journal Article] Multiscale simulation based on macroscopic deformation model predicted by microstructure information of ultrafine-grained metals (2019)
  • Author(s): Y.Aoyagi, A. Sagara, C. Watanabe, M. Kobayashi, Y. Todaka, H. Miura
  • Journal Title: Proceedings of the 10th Pacific Rim International Conference on Advanced Materials and Processing Volume: - Pages: 879-885
  • Peer Reviewed
• [Journal Article] A Single Microscopic State to Characterize Ordering Tendency in Discrete Multicomponent Systems (2019)
  • Author(s): Koretaka Yuge, and Shouno Ohta
  • Journal Title: J. Phys. Soc. Jpn. Volume: 88 Issue: 4 Pages: 044803-044803
  • DOI: 10.7566/jpsj.88.044803
  • NAID: 40021866845
  • ISSN: 0031-9015, 1347-4073
  • Peer Reviewed
• [Journal Article] Exact Formulation of Moments for Density of States on Multisite Correlation Function under Constant Composition (2019)
  • Author(s): Shouno Ohta, and Koretaka Yuge
  • Journal Title: J. Phys. Soc. Jpn. Volume: 88 Issue: 3 Pages: 034802-034802
  • DOI: 10.7566/jpsj.88.034802
  • NAID: 210000135147
  • ISSN: 0031-9015, 1347-4073
  • Peer Reviewed
• [Journal Article] Origin of serrated flow in bulk metallic glasses (2019)
  • Author(s): Xie Xie、Lo Yu-Chieh、Tong Yang、Qiao Junwei、Wang Gongyao、Ogata Shigenobu、Qi Hairong、Dahmen Karin A.、Gao Yanfei、Liaw Peter K.
  • Journal Title: Journal of the Mechanics and Physics of Solids Volume: 124 Pages: 634-642
  • DOI: 10.1016/j.jmps.2018.11.015
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Heterogeneous Nano-structure and Its Evolution in Heavily Cold-rolled SUS316LN Stainless Steels (2019)
  • Author(s): 渡邊千尋, 小林秀平, 青柳吉輝, 戸髙義一, 小林正和, 杉浦夏子, 吉永直樹, 三浦博己
  • Journal Title: Journal of the Iron and Steel Institute of Japan Volume: 105 Issue: 2 Pages: 254-261
  • DOI: 10.2355/tetsutohagane.tetsu-2018-075 10.2355/tetsutohagane.TETSU-2018-075
  • NAID: 130007585467
  • ISSN: 0021-1575, 1883-2954
  • Peer Reviewed / Open Access
• [Journal Article] Crystal Plasticity Simulation on Effect of Heterogeneous-nanostructure Induced by Severe Cold-rolling on Mechanical Properties of Austenitic Stainless Steel (2019)
  • Author(s): 青柳吉輝, 渡邊千尋, 小林正和, 戸髙義一, 三浦博己
  • Journal Title: Journal of the Iron and Steel Institute of Japan Volume: 105 Issue: 2 Pages: 262-271
  • DOI: 10.2355/tetsutohagane.tetsu-2018-078 10.2355/tetsutohagane.TETSU-2018-078
  • NAID: 130007585405
  • ISSN: 0021-1575, 1883-2954
  • Peer Reviewed / Open Access
• [Journal Article] Fatigue Fracture of Duplex Stainless Steel with Heterogeneous Nanostructure by Heavy Cold Rolling (2019)
  • Author(s): 山崎恭和, 小林正和, 戸髙義一, 渡邊千尋, 青柳吉輝, 三浦博己
  • Journal Title: Journal of the Iron and Steel Institute of Japan Volume: 105 Issue: 2 Pages: 272-281
  • DOI: 10.2355/tetsutohagane.tetsu-2018-080 10.2355/tetsutohagane.TETSU-2018-080
  • NAID: 130007585402
  • ISSN: 0021-1575, 1883-2954
  • Peer Reviewed / Open Access
• [Journal Article] Hydrogen embrittlement controlled by reaction of dislocation with grain boundary in alpha-iron (2019)
  • Author(s): Wan Liang、Geng Wen Tong、Ishii Akio、Du Jun-Ping、Mei Qingsong、Ishikawa Nobuyuki、Kimizuka Hajime、Ogata Shigenobu
  • Journal Title: International Journal of Plasticity Volume: 112 Pages: 206-219
  • DOI: 10.1016/j.ijplas.2018.08.013
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Incorporating a soft ordered phase into an amorphous configuration enhances its uniform plastic deformation under shear (2019)
  • Author(s): Gao Guo-Jie J.、Wang Yun-Jiang、Ogata Shigenobu
  • Journal Title: AIP Advances Volume: 9 Pages: 015329-015329
  • DOI: 10.1063/1.5064499
  • NAID: 120006552071
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Crystal Plasticity Simulation Considering Microstructures of Austenitic Stainless Steel on Macroscopic Yield Function (2018)
  • Author(s): Yoshiteru Aoyagi, Atsushi Sagara, Chihiro Watanabe, Masakazu Kobayashi, Yoshikazu Todaka and Hiromi Miura
  • Journal Title: Materials Science Forum Volume: 941 Pages: 212-217
  • DOI: 10.4028/www.scientific.net/msf.941.212
  • Peer Reviewed
• [Journal Article] A free energy landscape perspective on the nature of collective diffusion in amorphous solids (2018)
  • Author(s): Wang Yun-Jiang、Du Jun-Ping、Shinzato Shuhei、Dai Lan-Hong、Ogata Shigenobu
  • Journal Title: Acta Materialia Volume: 157 Pages: 165-173
  • DOI: 10.1016/j.actamat.2018.07.029
  • Peer Reviewed / Int'l Joint Research
• [Presentation] Stress Corrosion Cracking Mechanism of FCC Type High-entropy Alloys Structural Materials under High Temperature Pressurized Water Environment by Molecular Dynamics Simulation (2020)
  • Author(s): C. Liu, Q. Chen, Y. Wang, N. Miyazaki, Y. Ootani, N. Ozawa, M. Kubo
  • Organizer: TMS 2020 149th Annual Meeting & Exhibition
  • Int'l Joint Research
• [Presentation] 原子・電子論的研究に基づく金属材料の力学特性に及ぼす欠陥組織と合金化の影響評価 (2020)
  • Author(s): 都留智仁
  • Organizer: 第４回元素戦略プロジェクト連携シンポジウム ～産学連携研究新展開～
• [Presentation] Multiscale crystal plasticity modeling on martensitic transformation based on mixture law (2020)
  • Author(s): Y. Aoyagi, D. McDowell
  • Organizer: International Conference on Plasticity, Damage and Fracture (ICPDF) 2020
  • Int'l Joint Research / Invited
• [Presentation] Atomistic modeling of the temperaute and loading rate dependent pop-in load in nanoindentation (2020)
  • Author(s): S. Ogata, S. Shinzato, Y. Sato, Takahito Ohmura
  • Organizer: International Conference on Plasticity, Damage and Fracture (ICPDF) 2020
  • Int'l Joint Research / Invited
• [Presentation] BCC合金の転位運動に基づく変形機構と力学特性：第一原理計算と力学モデルによる解析 (2020)
  • Author(s): 都留智仁
  • Organizer: 第10回プラストンに基づく変形現象研究会 ～BCC金属の特異な力学特性～
  • Invited
• [Presentation] 原子・電子シミュレーションを用いた欠陥挙動に基づく力学特性 (2020)
  • Author(s): 都留智仁
  • Organizer: スパコンプロフェッショナルNo.27
  • Invited
• [Presentation] Bidirectional Stability Breaking in Thermodynamic Average for Multicomponent Alloys (2019)
  • Author(s): K. Yuge
  • Organizer: Materials Research Meeting 2019
• [Presentation] Reactive Molecular Dynamics Simulation of Intergranular Stress Corrosion Cracking Process of FeNiCr Based High Entropy Alloy (2019)
  • Author(s): N. Miyazaki, C. Liu, Q. Chen, M. Kubo
  • Organizer: Materials Research Meeting 2019
• [Presentation] Temperature Dependent Grain Boundary Segregation in BCC-Fe A Grand Canonical Monte Carlo - Molecular Dynamics Hybrid Study (2019)
  • Author(s): R. P. Campos, S. Shinzato, A. Ishii, S. Ogata
  • Organizer: Materials Research Meeting 2019
• [Presentation] Influence of Atomic Size Defference on Dislocation Emission from Grain Boundaries in High Entropy Alloys (2019)
  • Author(s): K. Shiotani, T. Niiyama, T. Shimokawa
  • Organizer: Materials Research Meeting 2019
• [Presentation] Deformation mechanism and mechanical properties of mixed amorphous-crystalline system through atomic simulations (2019)
  • Author(s): T. Shimokawa, K. Shiotani, T. Niiyama
  • Organizer: Materials Research Meeting 2019
• [Presentation] 第一原理計算による転位構造の計算：転位運動に関する特性の評価 (2019)
  • Author(s): 都留智仁
  • Organizer: 名古屋大学第13回物質科学談話会
• [Presentation] Dislocation emission from grain boundaries in high entropy alloys through atomic simulations (2019)
  • Author(s): T. Shimokawa, K. Shiotani, T. Niiyama
  • Organizer: World Congress on High Entropy Alloys (HEA 2019)
  • Int'l Joint Research
• [Presentation] 原子・電子シミュレーションを用いた欠陥挙動に基づく力学特性の評価 (2019)
  • Author(s): 都留智仁
  • Organizer: 日本金属学会研究会“微小領域の力学特性評価とマルチスケールモデリング”
• [Presentation] 転位芯の局所自由度を有する力学理論に基づく新奇機能の創出 (2019)
  • Author(s): 都留智仁
  • Organizer: 日本機械学会 M&M2019 材料力学カンファレンス 特別企画
• [Presentation] A numerical description of the motion of screw dislocation around solutes in tungsten alloys (2019)
  • Author(s): T. Tsuru, T. Suzudo, M. Itakura, M. Wakeda, S. Ogata
  • Organizer: The Nineteenth International Conference on Fusion Reactor Materials (ICFRM-19)
  • Int'l Joint Research
• [Presentation] 分子動力学法を用いた腐食環境下における FCC 型ハイエントロピー合金の粒界割れメカニズムの検討 (2019)
  • Author(s): 劉暢，栁澤穂波，陳茜，王楊，宮崎成正，大谷優介，尾澤伸樹，久保百司
  • Organizer: 第5回材料WEEK 材料シンポジウム ワークショップ
• [Presentation] オーステナイト鋼におけるヘテロナノ組織形態の影響に関するFEM 解析 (2019)
  • Author(s): 塚田悠介, 渡邊千尋, 小林正和, 戸高義一, 三浦博己, 青柳吉輝
  • Organizer: 第5回材料WEEK 材料シンポジウム ワークショップ
• [Presentation] A grand canonical Monte Carlo - Molecular Dynamics hybrid free energy analysis of grain boundary segregation (2019)
  • Author(s): R. P. Campos, S. Shinzato, A. Ishii, S. Ogata
  • Organizer: 20th International Union of Materials Research Societies International Conference in Asia (IUMRS-ICA) 2019
  • Int'l Joint Research
• [Presentation] ハイエントロピー合金の粒界特性に関する原子シミュレーション (2019)
  • Author(s): 下川智嗣, 新山友暁，塩谷光平
  • Organizer: 日本金属学会2019年秋期講演大会
• [Presentation] 微細粒アルミニウムの微視組織情報に基づく巨視的降伏挙動に関する検討 (2019)
  • Author(s): 小林亮太, 相樂篤志, 青柳吉輝
  • Organizer: 日本機械学会第32回計算力学講演会
• [Presentation] Reactive Molecular Dynamics Simulation of Crack Propagation Process of High Entropy Alloy under Pressurized High Temperature Water (2019)
  • Author(s): N. Miyazaki, C. Liu, Q. Chen, H. Yanagisawa, Y. Ootani, N. Ozawa, M. Kubo
  • Organizer: The 10th Pacific Rim International Conference on Advance Materials and Processing
  • Int'l Joint Research
• [Presentation] Modeling of twinning-induced plasticity of high entropy alloy based on crystal plasticity (2019)
  • Author(s): T. Tsukuda, Y. Aoyagi
  • Organizer: The 10th Pacific Rim International Conference on Advance Materials and Processing
  • Int'l Joint Research
• [Presentation] Atomistic study on grain boundary free energy of substitutional alloy using grand canonical Monte Carlo method (2019)
  • Author(s): S. Shinzato, S. Ogata
  • Organizer: The 12th International Workshop on Materials Behavior at the Micro- and Nano-scale
  • Int'l Joint Research
• [Presentation] Deformation mechanism and mechanical properties of y system through atomic simulations (2019)
  • Author(s): T. Shimokawa and T. Niiyama
  • Organizer: The 4th International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics (ISAM4-2019)
  • Int'l Joint Research
• [Presentation] First-principles modeling for dislocation motion of HEA alloys (2019)
  • Author(s): T. Tsuru, M. Itakura, K. Yuge, Y. Aoyagi, T. Shimokawa, M. Kubo, S. Ogata
  • Organizer: The 4th International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics (ISAM4-2019)
  • Int'l Joint Research
• [Presentation] Multiscale crystal plasticity simulation based on fatigue indicator parameters on ultrafine-grained metals (2019)
  • Author(s): Y. Aoyagi, D. McDowell
  • Organizer: 5th World Congress on Integrated Computational Materials Engineering
  • Int'l Joint Research
• [Presentation] Work hardening by grain boundary transformation in multilayer nanopillars (2019)
  • Author(s): T. Shimokawa, T. Niiyama, K. Higashida
  • Organizer: Intergranular and interphase boundaries in materials
  • Int'l Joint Research
• [Presentation] Anharmonicity in Structural Degree of Freedom: A Central Key for Bidirectional Stability in Thermodynamic Average (2019)
  • Author(s): K. Yuge
  • Organizer: The 6th International Symposium on Advanced Microscopy and Theoretical Calculations
• [Presentation] Efficient Construction of Special Microscopic States for Thermodynamically Equilibrium State Based on Singular Value Decomposition (2019)
  • Author(s): R. Miyake, S. Ohta and K. Yuge
  • Organizer: The 6th International Symposium on Advanced Microscopy and Theoretical Calculations
• [Presentation] Systematic, Exact Formulation of Multivariate Moments for Configurational Geometry in Crystalline Solids (2019)
  • Author(s): S. Ohta and K. Yuge
  • Organizer: The 6th International Symposium on Advanced Microscopy and Theoretical Calculations
• [Presentation] An atomistic modeling of solute segregation in substitutional alloys using database-driven Monte Carlo method (2019)
  • Author(s): S. Shinzato, E. Kasuya, S. Ogata
  • Organizer: 13th International Conference on the Mechanical Behavior of Materials (ICM13)
  • Int'l Joint Research
• [Presentation] Atomistic prediction of temperature‐ and loading‐rate‐dependent pop‐in load of nanoindentation (2019)
  • Author(s): S. Ogata
  • Organizer: 13th International Conference on the Mechanical Behavior of Materials (ICM13)
  • Int'l Joint Research
• [Presentation] FCC型FeNiCr系ハイエントロピー合金の応力腐食割れプロセスの分子動力学シミュレーション (2019)
  • Author(s): 劉暢，陳茜，王楊，宮崎成正，大谷優介，尾澤伸樹，久保百司
  • Organizer: コンピュータ化学会2019年春季年会
• [Presentation] 画像処理モデリングに基づくDP 鋼マルテンサイト組織形状に関するFEM 解析 (2019)
  • Author(s): 塚田悠介, 椿翔太, 黒澤瑛介, 青柳吉輝
  • Organizer: 日本材料学会第68期学術講演会
• [Presentation] 高エントロピー合金の自己拡散の分子動力学解析 (2019)
  • Author(s): 沈沢奇，J. -P. Du，尾方成信
  • Organizer: 第４回マルチスケール材料力学シンポジウム
• [Presentation] ハイエントロピー合金の粒界に関する原子シミュレーション (2019)
  • Author(s): 塩谷光平，新山友暁，下川智嗣
  • Organizer: 第４回マルチスケール材料力学シンポジウム
• [Presentation] Multiscale modeling study of pop-ins in nanoindentation (2019)
  • Author(s): S. Ogata
  • Organizer: Asia Pacific Congress on Computational Mechanics (APCOM) 2019
  • Int'l Joint Research / Invited
• [Presentation] Molecular Dynamics Simulation on Intergranular Cracking Mechanism of FCC Type High-Entropy Alloys Structural Materials in High-Temperature Pressurized Water Environment (2019)
  • Author(s): C. Liu, Q. Chen, Y. Wang, N. Miyazaki, Y. Ootani, N. Ozawa, M. Kubo
  • Organizer: EMN Hong Kong Meeting 2019
  • Int'l Joint Research / Invited
• [Presentation] Modeling and simulation of defect and defect behavior in high entropy alloys (2019)
  • Author(s): S. Ogata
  • Organizer: Materials Research Meeting 2019 (MRS fall meeting 2019)
  • Int'l Joint Research / Invited
• [Presentation] Multiscale simulation based on macroscopic deformation model predicted by microstructure information of ultrafine-grained metals (2019)
  • Author(s): Y. Aoyagi, A. Sagara, C. Watanabe, M. Kobayashi, Y. Todaka, H. Miura
  • Organizer: The 10th Pacific Rim International Conference on Advanced Materials and Processing (PRICM-10)
  • Int'l Joint Research / Invited
• [Presentation] First-principles predictions of dislocation motion in high-entropy alloys (2019)
  • Author(s): T. Tsuru, M. Itakura, K. Yuge, Y. Aoyagi, T. Shimokawa, M. Kubo, S. Ogata
  • Organizer: The 10th Pacific Rim International Conference on Advanced Materials and Processing (PRICM-10)
  • Int'l Joint Research / Invited
• [Presentation] Atomistic prediction of the temperature- and loading-rate-dependent pop-in load in nanoindentation (2019)
  • Author(s): S. Ogata, Y. Sato, T. Ohmura and S. Shinzato
  • Organizer: The 4th International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics (ISAM4-2019)
  • Int'l Joint Research / Invited
• [Presentation] Ab-initio based multiscale modeling of formation kinetics of nano-precipitates in Al-Cu alloys (2019)
  • Author(s): H. Kimizuka, H. Miyoshi, A. Ishii, and S. Ogata
  • Organizer: The 6th Korea Multi-scale Mechanics Symposium (KMSM2019)
  • Int'l Joint Research / Invited
• [Presentation] First-principles calculations of the motion of screw dislocation around solutes in W alloys (2019)
  • Author(s): T. Tsuru, T. Suzudo
  • Organizer: 6th FMTCP Workshop
  • Int'l Joint Research / Invited
• [Presentation] Modeling of pop-ins in nanoindentation (2019)
  • Author(s): S. Ogata, T. Ohmura, Y. Sato, S. Shinzato
  • Organizer: Materials Research Meeting 2019
  • Invited
• [Presentation] First-principles calculations of dislocation core structure and motion in high entropy alloys (2019)
  • Author(s): T. Tsuru
  • Organizer: The 11th Korea-Japan-Berkeley symposium
  • Invited
• [Presentation] ハイエントロピー合金の力学特性のモデリングとシミュレーション (2019)
  • Author(s): 尾方成信
  • Organizer: 日本金属学会シンポジウム「ハイエントロピー合金の材料科学」
  • Invited
• [Presentation] ハイエントロピー合金の微視的構造と多体相互作用の幾何学的考察 (2019)
  • Author(s): 弓削是貴
  • Organizer: 日本金属学会2019年秋期（第165回）講演大会
  • Invited
• [Presentation] 第一原理計算による転位運動と温度に依存した変形機構の研究 (2019)
  • Author(s): 弓削是貴
  • Organizer: 日本金属学会2019年秋期（第165回）講演大会
  • Invited
• [Presentation] 第一原理計算によるハイエントロピー合金の転位構造と運動に関する研究 (2019)
  • Author(s): 都留智仁・弓削是貴・青柳吉輝・下川智嗣・久保百司・尾方成信
  • Organizer: 日本金属学会2019年秋期（第165回）講演大会
  • Invited
• [Presentation] ハイエントロピー合金の粒界特性に関する原子シミュレーション (2019)
  • Author(s): 下川智嗣, 新山友暁，塩谷光平
  • Organizer: 日本金属学会2019年秋期（第165回）講演大会
  • Invited
• [Presentation] First Principles Modeling on Radiation Defects in W and W-based Alloys (2019)
  • Author(s): T. Suzudo and T. Tsuru
  • Organizer: 4th International Workshop on Models and Data for Plasma-Material Interaction in Fusion Devices (MoD-PMI 2019)
  • Invited
• [Presentation] 多軸鍛造加工を施したCP-Tiの変形挙動の結晶粒径依存性とひずみ速度依存性 (2019)
  • Author(s): 山本晶太, 渡邊千尋, 門前亮一, 都留智仁, 三浦博己
  • Organizer: 日本金属学会2019年春期（第164回）講演大会
• [Presentation] 熱力学的平衡状態での多元系合金の構造を特徴付ける特殊な微視的状態 (2019)
  • Author(s): 弓削是貴
  • Organizer: 日本金属学会2019年春期（第164回）講演大会
• [Presentation] 混合則を用いた双晶誘起塑性モデリングおよび結晶塑性シミュレーション (2019)
  • Author(s): 附田拓也, 青柳吉輝
  • Organizer: 日本金属学会2019年春期（第164回）講演大会
• [Presentation] The Effect of the Al2O3 Film on Stress Corrosion Cracking of the Ni-Al Alloy in High Temperature and Pressure Water Analyzed by Molecular Dynamics Simulation (2019)
  • Author(s): H. Yanagisawa, Q. Chen, N. Miyazaki, Y. Ootani, N. Ozawa and M. Kubo
  • Organizer: 43rd International Conference and Expo on Advanced Ceramics and Composites
  • Int'l Joint Research
• [Presentation] Multiscale Crystal Plasticity Modeling on Twinning of Hetero-Nanostructured Stainless Steels (2019)
  • Author(s): Y. Aoyagi, C. Watanabe, M. Kobayashi, Y. Todaka and H. Miura
  • Organizer: International Symposium on Plasticity, Damage, and Fracture 2019, (ICPDF 2019)
  • Int'l Joint Research / Invited
• [Presentation] HYDROGEN AND DISLOCATION ASSISTED GRAIN BOUNDARY CRACK INITIATION ~ A MOLECULAR DYNAMICS STUDY ~ (2019)
  • Author(s): Shigenobu Ogata
  • Organizer: International Symposium on Plasticity, Damage, and Fracture 2019, (ICPDF 2019)
  • Int'l Joint Research / Invited
• [Presentation] 結晶・非晶質混在構造の変形と強度に関する原子シミュレーション (2019)
  • Author(s): 下川智嗣, 新山友暁
  • Organizer: 日本金属学会2019年春期（第164回）講演大会
  • Invited
• [Presentation] 六方晶合金の特異なすべり特性と合金元素の影響に関する研究 (2019)
  • Author(s): 都留智仁, 山口正剛, 板倉充洋, D.C. Chrzan
  • Organizer: 日本金属学会2019年春期（第164回）講演大会
  • Invited
• [Presentation] 欠陥挙動に基づく構造材料の力学特性と合金開発 ～原子・電子シミュレーション～ (2019)
  • Author(s): 都留智仁
  • Organizer: 日本鉄鋼協会 材料の組織と特性部会 第二回研究会フォーラム
  • Invited
• [Presentation] ハイエントロピー合金の物性の原子シミュレーション (2019)
  • Author(s): 尾方成信
  • Organizer: 日本学術振興会材料の微細組織と機能性第133委員会
  • Invited
• [Presentation] 原子シミュレーションによる結晶と非晶質の混在組織における力学特性解析 (2018)
  • Author(s): 園田郁未，新山友暁，下川智嗣
  • Organizer: 日本機械学会M&M2018材料力学カンファレンス
• [Presentation] Ti合金の変形モード変化に対する合金元素の影響：第一原理計算 (2018)
  • Author(s): 都留智仁, 山口正剛, 板倉充洋
  • Organizer: 日本機械学会M&M2018材料力学カンファレンス
• [Presentation] 配位空間上の幾何学と平衡状態の巨視的性質 (2018)
  • Author(s): 大田将之, 弓削是貴
  • Organizer: 第28回日本MRS年次大会
• [Presentation] ハイエントロピー合金化に対する構成元素の原子半径比の影響：2体間相互作用の分子動力学シミュレーション (2018)
  • Author(s): 塩谷光平，新山友暁，下川智嗣
  • Organizer: 日本機械学会第31回計算力学講演会
• [Presentation] Large-Scale Reactive Molecular Dynamics Analysis for the Intergranular Stress Corrosion Cracking Mechanism on Titanium under Water Environment (2018)
  • Author(s): N. Miyazaki, Y. Ootani, N. Ozawa and M. Kubo
  • Organizer: Summit of Materials Science 2018
• [Presentation] Effect of solutes on dislocation motion in dilute hcp and bcc alloys (2018)
  • Author(s): T. Tsuru, M. Itakura, M. Yamaguch, T. Suzudo, M. Wakeda, S. Ogata, D. C. Chrzan
  • Organizer: The 9th international conference on Multiscale Materials Modeling
• [Presentation] Development of a Multiscale Simulation System Based on Microstructure of Fine-grained Aluminum (2018)
  • Author(s): A. Sagara and Y. Aoyagi
  • Organizer: The 9th international conference on Multiscale Materials Modeling
• [Presentation] Molecular Dynamics Simulation on Intergranular Cracking Mechanism of Iron Material in High Temperature Pressurized Water Environment (2018)
  • Author(s): Q. Chen, J. Xu, Y. Ootani, N. Ozawa and M. Kubo,
  • Organizer: The 9th international conference on Multiscale Materials Modeling
• [Presentation] Creep mechanisms of nanocrystalline metals at atomic-scale (2018)
  • Author(s): Y. Wang, S. Ogata
  • Organizer: International Symposium on Atomistic Processes of Crystal Plasticity
• [Presentation] 結晶塑性論に基づくマルテンサイト変態誘起塑性モデルの構築 (2018)
  • Author(s): 附田拓也, 河原木雄介, 岡村一男, 青柳吉輝
  • Organizer: 第4回材料WEEK 材料シンポジウム ワークショップ
• [Presentation] BCC合金の機械特性に対する合金元素の影響 (2018)
  • Author(s): 都留智仁, 鈴土知明, 譯田真人, 尾方成信
  • Organizer: 日本金属学会2018年秋期講演（第163回）大会
• [Presentation] １千万原子系大規模分子動力学解析による多結晶チタンの粒界割れメカニズムの検討 (2018)
  • Author(s): 宮崎成正，大谷優介，尾澤伸樹，久保百司
  • Organizer: 日本金属学会2018年秋期講演（第163回）大会
• [Presentation] InP系化合物半導体中のはじき出し閾値エネルギーの材料依存性 (2018)
  • Author(s): 奥野泰希, 都留智仁, 今泉充
  • Organizer: 応用物理学会2018年第79回
• [Presentation] 計算科学に基づく高温・高圧水環境下における鉄鋼材料の粒界破壊メカニズムの検討 (2018)
  • Author(s): 陳茜，栁澤穂波，宮崎成正，大谷優介，尾澤伸樹，久保百司
  • Organizer: 2018年度精密工学会秋季大会学術講演会
• [Presentation] 高温高圧下のNi/Ni3Al整合界面における応力腐食割れメカニズムの分子動力学解析 (2018)
  • Author(s): 栁澤穂波, 陳茜, 宮崎成正, 大谷優介, 尾澤伸樹, 久保百司
  • Organizer: 2018年度精密工学会秋季大会学術講演会
• [Presentation] An Accelerated Molecular Dynamics Study of Yield Stress of Ultrafine-grained Metals (2018)
  • Author(s): Shigenobu Ogata
  • Organizer: The 13th World Congress in Computational Mechanics (WCCMXIII)
  • Int'l Joint Research
• [Presentation] 二原子混合固体材料における組織・強度の原子間ポテンシャル依存性 (2018)
  • Author(s): 園田郁未，新山友暁，下川智嗣
  • Organizer: 日本材料学会第3回マルチスケール材料力学シンポジウム
• [Presentation] 規則・不規則混合固体材料の強さと変形機構の検討 (2018)
  • Author(s): 原一輝，新山友暁，下川智嗣
  • Organizer: 日本材料学会第3回マルチスケール材料力学シンポジウム
• [Presentation] Influence of Interface-mediated plasticity on mechanical properties of nanostructured materials (2018)
  • Author(s): T. Shimokawa
  • Organizer: 7th ESISM Workshop
  • Invited
• [Presentation] Effect of solutes on dislocation core structure and motion (2018)
  • Author(s): T. Tsuru
  • Organizer: 7th ESISM Workshop
  • Invited
• [Presentation] Failure Mechanisms of Steels under High Temperature Pressurized Water Environment - A Reactive Molecular Dynamics Study (2018)
  • Author(s): Q. Chen, N. Miyazaki, Y. Ootani, N. Ozawa and M. Kubo
  • Organizer: Lectures at the State Key Laboratory for Manufacturing System Engineering, School of Mechanical Engineering, Xi'an Jiaotong University, Xi’an
  • Int'l Joint Research / Invited
• [Presentation] Universal one to one relation between critical resolved shear stress and mean square atomic displacement in random high entropy alloys (2018)
  • Author(s): Shigenobu Ogata and Wei Wang
  • Organizer: 2018 Materials Research Society (MRS) Fall Meeting & Exhibit
  • Int'l Joint Research / Invited
• [Presentation] DFT-based predictions of the effect of solutes on dislocation motion in bcc and hcp alloys (2018)
  • Author(s): T. Tsuru, T. Suzudo, M. Itakura, M. Yamaguch, M. Wakeda, S. Ogata, D. C. Chrzan
  • Organizer: International Symposium on Atomistic Processes of Crystal Plasticity
  • Invited
• [Presentation] Vacancy diffusion in metals in hydrogen environment (2018)
  • Author(s): J. Du, S. Ogata
  • Organizer: ACCMS-TM2018
  • Int'l Joint Research / Invited
• [Presentation] Reactive Molecular Dynamics Simulation on Stress Corrosion Cracking of Steel under High Temperature Pressurized Water Environment (2018)
  • Author(s): Q. Chen, N. Miyazaki, Y. Ootani, N. Ozawa and M. Kubo
  • Organizer: First Symposium on Multi-Scale and Multi-Physics Computational Materials Science
  • Int'l Joint Research / Invited
• [Presentation] Atomistic prediction of temperature and loading-rate dependent critical indentation load of the onset of homogeneous dislocation nucleation (2018)
  • Author(s): Shigenobu Ogata, Takahito Ohmura, and Yuji Sato
  • Organizer: The 6th International Indentation Workshop
  • Invited
• [Presentation] First-principles prediction of Hydrogen-promoted vacancy diffusion in metals (2018)
  • Author(s): Jun-Ping Du, Wen Tong Geng, Kazuto Arakawa, Shigenobu Ogata
  • Organizer: The 11th International Workshop on Materials Behavior at the Micro- and Nano-Scale
  • Int'l Joint Research / Invited
• [Presentation] 固体材料の非弾性変形における非平衡臨界挙動 (2018)
  • Author(s): 新山友暁, 下川智嗣
  • Organizer: 日本金属学会2018年秋期（第163回）講演大会
  • Invited
• [Presentation] ハイエントロピー合金の臨界分解せん断応力の起源についての原子論的考察 (2018)
  • Author(s): 尾方成信, Wei Wang
  • Organizer: 日本金属学会2018年秋期（第163回）講演大会
  • Invited
• [Presentation] 配位空間上の幾何学から再構築する統計力学と材料科学への応用 (2018)
  • Author(s): 弓削是貴
  • Organizer: 第28回格子欠陥フォーラム
  • Invited
• [Presentation] 分子動力学シミュレーションによるナノ組織材料の変形・力学解析 (2018)
  • Author(s): 下川智嗣
  • Organizer: 日本機械学会第８回材料力学における異分野融合に関する研究会
  • Invited
• [Book] Handbook of Materials Modeling (2018)
  • Author(s): Shigenobu Ogata
  • Total Pages: 17
  • Publisher: Springer, Cham
  • ISBN: 9783319502571