Data-driven materials design for new functional high entropy alloys

• Project/Area Number: 18K04926
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Review Section: Basic Section 29010:Applied physical properties-related
• Research Institution: The University of Tokyo (2019-2022); Osaka University (2018)
• Principal Investigator: Fukushima Tetsuya 東京大学, 物性研究所, 特任准教授 (00506892)
• Project Period (FY): 2018-04-01 – 2023-03-31
• Project Status: Completed (Fiscal Year 2022)
• Budget Amount: ¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000); Fiscal Year 2020: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000); Fiscal Year 2019: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000); Fiscal Year 2018: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
• Keywords: KKRグリーン関数法 / コヒーレントポテンシャル近似 / データ駆動型マテリアルデザイン / 高エントロピー合金 / 自動ハイスループット材料計算 / 機械学習 / 第一原理計算 / マテリアルデザイン

Outline of Final Research Achievements

We have constructed a unique and useful material properties database for quaternary high entropy alloys by automatic exhaustive calculations on the basis of the supercomputer "Fugaku" and "AkaiKKR" code. This database contains electronic structure, magnetization, ferromagnetic transition temperature, and electrical resistivity in 15,000 systems. By applying frequent pattern mining to our database, we have also succeeded in discovering the dominant factors determining magnetic properties and the new law of the electrical resistivity for the high entropy alloys.

Academic Significance and Societal Importance of the Research Achievements

本研究は、「富岳」の計算能力と国産ソフトウェアがあってこそなし得たものであり、マテリアルDXにおいて基盤となる大規模物性データベースを構築したモデルケースである。本研究で開発したソフトウェアや自動網羅計算ツールは、4元高エントロピー合金だけでなく、永久磁石材料やスピントロニクス材料等へ適用することができる。そのため、データ駆動により新たな知識や法則性を見つけ出すことが可能になると同時に、多様な材料の開発が大幅に短縮されることが期待される。

Research Products

• [Int'l Joint Research] Forschungszentrum Juelich(ドイツ)
• [Int'l Joint Research] Forschungszentrum Juelich(ドイツ)
• [Journal Article] Physics-informed machine learning combining experiment and simulation for the design of neodymium-iron-boron permanent magnets with reduced critical-elements content (2023)
  • Author(s): K. Alexander、F Johann、O. Harald、K. Alexander、A. Qais、G. Markus、M. Yano、N. Sakuma、A. Kinoshita、T. Shoji 、A. Kato、Y. Hong、S. Greniere、T. Devillers、N. Dempsey、T. Fukushima、H. Akai、N. Kawashima、T. Miyake、T. Schrefl
  • Journal Title: Frontiers in Materials Volume: 9 Pages: 01-09
  • DOI: 10.3389/fmats.2022.1094055
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] The role of electron-phonon scattering on thermoelectric properties of intermetallic compounds XSi (X = Co, Rh) (2023)
  • Author(s): Nam Ho Ngoc、Suzuki Katsuhiro、Masago Akira、Shinya Hikari、Fukushima Tetsuya、Sato Kazunori
  • Journal Title: Japanese Journal of Applied Physics Volume: 62 Issue: 2 Pages: 020904-020904
  • DOI: 10.35848/1347-4065/acb97a
  • Peer Reviewed
• [Journal Article] A first-principles study on the electrical conductivity of Ag₂S_1?<i>x</i>Se_<i>x</i> (<i>x</i>?=?0, 0.25, 0.5): Electron?phonon coupling (2022)
  • Author(s): Nam Ho Ngoc、Suzuki Katsuhiro、Masago Akira、Nguyen Tien Quang、Shinya Hikari、Fukushima Tetsuya、Sato Kazunori
  • Journal Title: Applied Physics Letters Volume: 120 Issue: 14 Pages: 143903-143903
  • DOI: 10.1063/5.0086703
  • Peer Reviewed
• [Journal Article] Low-temperature acanthite-like phase of Cu2S: electronic and transport properties (2022)
  • Author(s): Nam Ho Ngoc、Suzuki Katsuhiro、Nguyen Tien Quang、Masago Akira、Shinya Hikari、Fukushima Tetsuya、Sato Kazunori
  • Journal Title: Physical Review B Volume: 105 Issue: 7
  • DOI: 10.1103/physrevb.105.075205
  • Peer Reviewed
• [Journal Article] Direct and inverse magnetocaloric effects in FeRh alloy (2022)
  • Author(s): Tran Hung Ba、Fukushima Tetsuya、Momida Hiroyoshi、Sato Kazunori、Makino Yukihiro、Oguchi Tamio
  • Journal Title: Journal of Alloys and Compounds Volume: 926 Pages: 166718-166718
  • DOI: 10.1016/j.jallcom.2022.166718
  • Peer Reviewed
• [Journal Article] Automatic exhaustive calculations of large material space by Korringa-Kohn-Rostoker coherent potential approximation method applied to equiatomic quaternary high entropy alloys (2022)
  • Author(s): Fukushima T.、Akai H.、Chikyow T.、Kino H.
  • Journal Title: Physical Review Materials Volume: 6 Issue: 2
  • DOI: 10.1103/physrevmaterials.6.023802
  • Peer Reviewed / Open Access
• [Journal Article] Magnetic Properties and Electronic State of Mn-based Heusler Alloys (2021)
  • Author(s): Umetsu Rie Y.、Saito Kotaro、Ono Kanta、Sato Kazunori、Fukushima Tetsuya、Kuroda Fumiaki、Oguchi Tamio
  • Journal Title: Materia Japan Volume: 60 Issue: 4 Pages: 205-211
  • DOI: 10.2320/materia.60.205
  • NAID: 130008013861
  • ISSN: 1340-2625, 1884-5843
  • Year and Date: 2021-04-01
  • Peer Reviewed
• [Journal Article] Ferromagnetism and giant magnetoresistance in zinc-blende FeAs monolayers embedded in semiconductor structures (2021)
  • Author(s): Anh Le Duc、Hayakawa Taiki、Nakagawa Yuji、Shinya Hikari、Fukushima Tetsuya、Kobayashi Masaki、Katayama-Yoshida Hiroshi、Iwasa Yoshihiro、Tanaka Masaaki
  • Journal Title: Nature Communications Volume: 12 Issue: 1 Pages: 4201-4201
  • DOI: 10.1038/s41467-021-24190-w
  • Peer Reviewed / Open Access
• [Journal Article] A novel method for generating p-type wide- and ultrawide-bandgap III-nitride by doping with magnetic elements (2021)
  • Author(s): Masago Akira、Shinya Hikari、Fukushima Tetsuya、Sato Kazunori、Katayama-Yoshida Hiroshi
  • Journal Title: Applied Physics Express Volume: 14 Issue: 9 Pages: 091007-091007
  • DOI: 10.35848/1882-0786/ac197f
  • Peer Reviewed
• [Journal Article] Magnetocaloric effect in MnCoGe alloys studied by first-principles calculations and Monte-Carlo simulation (2021)
  • Author(s): Tran Hung Ba、Fukushima Tetsuya、Makino Yukihiro、Oguchi Tamio
  • Journal Title: Solid State Communications Volume: 323 Pages: 114077-114077
  • DOI: 10.1016/j.ssc.2020.114077
  • Peer Reviewed / Open Access
• [Journal Article] High Curie temperature in Eu-doped GaN caused by volume-compensated Ga-vacancy (2020)
  • Author(s): Masago Akira、Shinya Hikari、Fukushima Tetsuya、Sato Kazunori、Katayama-Yoshida Hiroshi
  • Journal Title: AIP Advances Volume: 10 Issue: 2 Pages: 025216-025216
  • DOI: 10.1063/1.5116054
  • Peer Reviewed / Open Access
• [Journal Article] Valence states and the magnetism of Eu ions in Eu-doped GaN (2020)
  • Author(s): T.Nunokawa, Y. Fujiwara, Y. Miyata, N. Fujimura, T.Sakurai, H.Ohta, A.Masago, H.Shinya, T. Fukushima, K. Sato, H. Katayama-Yoshida
  • Journal Title: Journal of Applied Physics Volume: 127 Issue: 8 Pages: 083901-083901
  • DOI: 10.1063/1.5135743
  • Peer Reviewed
• [Journal Article] Spin injection through energy-band symmetry matching with high spin polarization in atomically controlled ferromagnet/ferromagnet/semiconductor structures (2020)
  • Author(s): Yamada Michihiro、Kuroda Fumiaki、Tsukahara Makoto、Yamada Shinya、Fukushima Tetsuya、Sawano Kentarou、Oguchi Tamio、Hamaya Kohei
  • Journal Title: NPG Asia Materials Volume: 12 Issue: 1 Pages: 47-47
  • DOI: 10.1038/s41427-020-0228-5
  • Peer Reviewed / Open Access
• [Journal Article] First-principles study of magnetism and phase stabilities of V2 based antiferromagnetic Heusler alloys (2020)
  • Author(s): Kuroda F.、Fukushima T.、Oguchi T.
  • Journal Title: Journal of Applied Physics Volume: 127 Issue: 19 Pages: 193904-193904
  • DOI: 10.1063/1.5143826
  • Peer Reviewed
• [Journal Article] First-principles calculations of finite temperature electronic structures and transport properties of Heusler alloy Co2MnSi (2020)
  • Author(s): Shinya H.、Kou S.、Fukushima T.、Masago A.、Sato K.、Katayama-Yoshida H.、Akai H.
  • Journal Title: Applied Physics Letters Volume: 117 Issue: 4 Pages: 042402-042402
  • DOI: 10.1063/5.0017862
  • Peer Reviewed / Open Access
• [Journal Article] Hole-mediated ferromagnetism in a high-magnetic moment material, Gd-doped GaN (2020)
  • Author(s): Masago Akira、Shinya Hikari、Fukushima Tetsuya、Sato Kazunori、Katayama-Yoshida Hiroshi
  • Journal Title: Journal of Physics: Condensed Matter Volume: 32 Issue: 48 Pages: 485803-485803
  • DOI: 10.1088/1361-648x/abac8e
  • Peer Reviewed
• [Journal Article] Theoretical prediction of maximum Curie temperatures of Fe-based dilute magnetic semiconductors by first-principles calculations (2019)
  • Author(s): Fukushima Tetsuya、Shinya Hikari、Masago Akira、Sato Kazunori、Katayama-Yoshida Hiroshi
  • Journal Title: Applied Physics Express Volume: 12 Issue: 6 Pages: 063006-063006
  • DOI: 10.7567/1882-0786/ab2360
  • NAID: 210000156149
  • Peer Reviewed
• [Journal Article] Experimental verification of the origin of positive linear magnetoresistance in CoFe(V1?xMnx)Si Heusler alloys (2019)
  • Author(s): Yamada S.、Kobayashi S.、Masago A.、Kumara L. S. R.、Tajiri H.、Fukushima T.、Abo S.、Sakuraba Y.、Hono K.、Oguchi T.、Hamaya K.
  • Journal Title: Physical Review B Volume: 100 Issue: 19 Pages: 195137-195137
  • DOI: 10.1103/physrevb.100.195137
  • Peer Reviewed
• [Journal Article] Anomalous Hall conductivity and electronic structures of Si-substituted Mn2CoAl epitaxial films (2018)
  • Author(s): K. Arima, F. Kuroda, S. Yamada, T. Fukushima, T. Oguchi, and K. Hamaya
  • Journal Title: Physical Review B Volume: 97 Issue: 5
  • DOI: 10.1103/physrevb.97.054427
  • Peer Reviewed
• [Journal Article] First-principles prediction of the control of magnetic properties in Fe-doped GaSb and InSb (2018)
  • Author(s): Shinya Hikari、Fukushima Tetsuya、Masago Akira、Sato Kazunori、Katayama-Yoshida Hiroshi
  • Journal Title: Journal of Applied Physics Volume: 124 Issue: 10 Pages: 103902-103902
  • DOI: 10.1063/1.5046912
  • Peer Reviewed
• [Journal Article] Magnetism of Eu-doped GaN modulations by spinodal nanodecomposition (2018)
  • Author(s): Masago Akira、Shinya Hikari、Fukushima Tetsuya、Sato Kazunori、Katayama-Yoshida Hiroshi
  • Journal Title: Physical Review B Volume: 98 Issue: 21
  • DOI: 10.1103/physrevb.98.214426
  • Peer Reviewed
• [Journal Article] Magnetic and transport properties of equiatomic quaternary Heusler CoFeVSi epitaxial films (2018)
  • Author(s): Yamada S.、Kobayashi S.、Kuroda F.、Kudo K.、Abo S.、Fukushima T.、Oguchi T.、Hamaya K.
  • Journal Title: Physical Review Materials Volume: 2 Issue: 12 Pages: 124403-124403
  • DOI: 10.1103/physrevmaterials.2.124403
  • Peer Reviewed
• [Presentation] スーパーコンピュータ「富岳」による大規模物性データの自動創出 (2022)
  • Author(s): 福島鉄也
  • Organizer: 日本磁気学会、第238回研究会
  • Invited
• [Presentation] 「富岳」を用いた磁性材料の探索とデータ解析 (2022)
  • Author(s): 福島鉄也
  • Organizer: 第２回「先読みシミュレーション工学」フォーラム「データサイエンスを活用した工学シミュレーション」
  • Invited
• [Presentation] 計算物質科学協議会におけるマテリアルDXへの取り組み (2021)
  • Author(s): 福島鉄也
  • Organizer: 第31回日本MRS年次大会（パシフィコ横浜ノース）
  • Invited
• [Presentation] スーパーコンピュータ「富岳」を用いた磁性材料の探索 (2021)
  • Author(s): 福島鉄也
  • Organizer: 分子研研究会
  • Invited
• [Presentation] スーパーコンピュータ「富岳」による磁性材料データの自動創出 (2021)
  • Author(s): 福島鉄也
  • Organizer: スーパーコンピュータ「富岳」成果創出加速プログラムシンポジウム
  • Invited
• [Presentation] 高速・高精度の第一原理計算を用いたハイスループットスクリーニング手法の開発~不規則系物質への応用~ (2021)
  • Author(s): 福島鉄也
  • Organizer: 物性科学におけるデータ科学の今と未来
  • Invited
• [Presentation] KKR法を用いた有限温度におけるホイスラー合金の電子状態と伝導特性の計算 (2020)
  • Author(s): 福島鉄也
  • Organizer: 計算物質科学の新展開2020
  • Invited
• [Presentation] KKRグリーン関数法を用いた磁性合金材料のデザイン (2020)
  • Author(s): 福島鉄也
  • Organizer: コンピュータによる材料開発・物質設計を考える会（CAMMフォーラム）
  • Invited
• [Presentation] All-electron calculations of crystalline and amorphous phases in magnetic phase change materials by KKR Green's function method (2020)
  • Author(s): Tetsuya Fukushima
  • Organizer: APS March Meeting 2020
  • Int'l Joint Research
• [Presentation] Design of spintronics and magnetic materialsby Korringa-Kohn-Rostoker Green’s function method (2019)
  • Author(s): T. Fukushima, H. Katayama-Yoshida, K. Sato, M. Ogura, R. Zeller, P. H. Dederichs, H. Kino, and T.&#160;Chikyo
  • Organizer: the 22nd Asian Workshop on First-Principles Electronic Structure Calculations
  • Int'l Joint Research / Invited
• [Presentation] KKRグリーン関数法を用いた磁性材料のデザイン (2019)
  • Author(s): 福島鉄也
  • Organizer: PCoMSシンポジウム&計算物質科学スーパーコンピュータ共用事業報告会2019
• [Presentation] Feベース強磁性半導体の物質設計と極めて高いキュリー温度の予測 (2019)
  • Author(s): 福島鉄也、新屋ひかり、真砂啓、佐藤和則、吉田博
  • Organizer: 第３回 CSRN-Tokyo Workshop 2019
• [Presentation] KKRグリーン関数法を用いたスピントロニクス材料のデザイン (2019)
  • Author(s): 福島鉄也、新屋ひかり、高成柱、 真砂啓、佐藤和則、吉田博、木野日織、知京豊裕
  • Organizer: Spin Research Network of Japan (SPIN-RNJ) 2019年度年次報告会
• [Presentation] Theoretical prediction of maximum Curie temperatures of Fe-based dilute magnetic semiconductors by first-principles calculations (2019)
  • Author(s): Tetsuya Fukushima
  • Organizer: American Physical Society 2019
  • Int'l Joint Research
• [Presentation] First-principles design of ferromagnetic phase change materials (2018)
  • Author(s): Tetsuya Fukushima
  • Organizer: 10th International School and Conference on Physics and Applications of Spin Phenomena in Solid (PASPS-10)
  • Int'l Joint Research
• [Presentation] Materials Design of Magnetic Materials (2018)
  • Author(s): 福島鉄也
  • Organizer: PCoMSシンポジウム＆計算物質科学スーパーコンピュータ共用事業報告会2018
• [Presentation] First-principles investigations of high entropy alloys by all-electron order-N screened KKR Green’s function method (2018)
  • Author(s): 福島鉄也
  • Organizer: NIMS第35回 MaDIS研究交流会
  • Invited
• [Book] スピントロニクスのための計算機ナノマテリアルデザイン (2022)
  • Author(s): 吉田 博
  • Total Pages: 308
  • Publisher: 内田老鶴圃
  • ISBN: 9784753622016