Formation and structure analysis for F-type superstructure of Cd-Mg-Yb icosahedral quasicrystal

• Project/Area Number: 18K13987
• Research Category: Grant-in-Aid for Early-Career Scientists
• Allocation Type: Multi-year Fund
• Review Section: Basic Section 26020:Inorganic materials and properties-related
• Research Institution: Tokyo University of Science
• Principal Investigator: Tsunetomo Yamada 東京理科大学, 理学部第一部応用物理学科, 助教 (60638584)
• Project Period (FY): 2018-04-01 – 2023-03-31
• Project Status: Completed (Fiscal Year 2022)
• Budget Amount: ¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000); Fiscal Year 2021: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2020: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2019: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2018: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
• Keywords: 準結晶 / 高次元結晶学 / 近似結晶 / X線構造解析

Outline of Final Research Achievements

The following results were obtained regarding the short-range order of superstructure of the Cd-Mg-Yb icosahedral quasicrystal. 1. As a result of the structure analysis of F-type superstructure of the Cd-Mg-Yb 1/1 approximant, the formation of the F-type superstructure order is resulted from the selective occupation of Cd/Mg at 48 h site on the icosidodecahedron shell and the orientation of innermost tetrahedron shell. 2. A six-dimensional structural model of the primitive Tsai-type icosahedral quasicrystals was modified so as to incorporate the selective Cd/Mg occupation found in the 1/1 approximants. 3. A Python3 package for structure modelling of icosahedral QCs was developed.

Academic Significance and Societal Importance of the Research Achievements

単結晶回折法による準結晶の構造解析手法は確立されたものであり、構造精密化等のためのソフトウェアパッケージが公開されている。ただし、高次元構造を作成するためのソフトウェアが無く、構造モデルの作成・改良には膨大な時間と労力を必要としてきた。本研究により、正二十面体準結晶の6次元構造を構築するためのソフトウェアが開発・公開されたことに学術的意義がある。

Research Products

• [Journal Article] PyQCstrc.ico: a computing package for structural modelling of icosahedral quasicrystals (2021)
  • Author(s): Yamada Tsunetomo
  • Journal Title: Journal of Applied Crystallography Volume: 54 Issue: 4 Pages: 1252-1255
  • DOI: 10.1107/s1600576721005951
  • Peer Reviewed / Open Access
• [Journal Article] 2/1 and 1/1 cubic approximants in the ternary <i>R</i>-Cd-Mg (<i>R</i> = Y, Er) systems (2021)
  • Author(s): Yamada Tsunetomo、Fujita Nobuhisa、Labib Farid
  • Journal Title: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials Volume: 77 Issue: 4 Pages: 638-648
  • DOI: 10.1107/s2052520621006715
  • Peer Reviewed / Open Access
• [Journal Article] Superstructure formation in a ternary Yb-Cd-Mg 1/1 quasicrystal approximant (2020)
  • Author(s): Yamada Tsunetomo
  • Journal Title: Philosophical Magazine Volume: 101 Issue: 3 Pages: 257-275
  • DOI: 10.1080/14786435.2020.1832706
  • Peer Reviewed
• [Journal Article] Structural-transition-driven antiferromagnetic to spin-glass transition in Cd-Mg-Tb 1/1 approximants (2020)
  • Author(s): Labib Farid、Okuyama Daisuke、Fujita Nobuhisa、Yamada Tsunetomo、Ohhashi Satoshi、Morikawa Daisuke、Tsuda Kenji、Sato Taku J、Tsai An-Pang
  • Journal Title: Journal of Physics: Condensed Matter Volume: 32 Issue: 48 Pages: 485801-485801
  • DOI: 10.1088/1361-648x/aba921
  • Peer Reviewed
• [Journal Article] Magnetic properties of icosahedral quasicrystals and their cubic approximants in the Cd-Mg-RE (RE = Gd, Tb, Dy, Ho, Er, and Tm) systems (2020)
  • Author(s): Labib Farid、Okuyama Daisuke、Fujita Nobuhisa、Yamada Tsunetomo、Ohhashi Satoshi、Sato Taku J、Tsai An-Pang
  • Journal Title: Journal of Physics: Condensed Matter Volume: 32 Issue: 41 Pages: 415801-415801
  • DOI: 10.1088/1361-648x/ab9343
  • Peer Reviewed
• [Journal Article] Ferromagnetic 2/1 quasicrystal approximants (2020)
  • Author(s): Inagaki K.、Suzuki S.、Ishikawa A.、Tsugawa T.、Aya F.、Yamada T.、Tokiwa K.、Takeuchi T.、Tamura R.
  • Journal Title: Physical Review B Volume: 101 Issue: 18 Pages: 180405-180405
  • DOI: 10.1103/physrevb.101.180405
  • Peer Reviewed
• [Journal Article] Formation of an Intermediate Valence Icosahedral Quasicrystal in the Au-Sn-Yb System (2019)
  • Author(s): Yamada Tsunetomo、Nakamura Yoko、Watanuki Tetsu、Machida Akihiko、Mizumaki Masaichiro、Nitta Kiyofumi、Sato Akira、Matsushita Yoshitaka、Tsai An-Pang
  • Journal Title: Inorganic Chemistry Volume: 58 Issue: 14 Pages: 9181-9186
  • DOI: 10.1021/acs.inorgchem.9b00801
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Antiferromagnetic order survives in the higher-order quasicrystal approximant (2019)
  • Author(s): Yoshida S.、Suzuki S.、Yamada T.、Fujii T.、Ishikawa A.、Tamura R.
  • Journal Title: Physical Review B Volume: 100 Issue: 18 Pages: 180409-180409
  • DOI: 10.1103/physrevb.100.180409
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Synthesis and Atomic Structure of the Yb-Ga-Au 1/1 Quasicrystal Approximant (2019)
  • Author(s): T. Yamada, T. Kurihara, Y. Prots, A. Sato, Y. Matsushita, Y. Grin, A.P. Tsai
  • Journal Title: Inorganic Chemistry Volume: 58 Issue: 9 Pages: 6320-6327
  • DOI: 10.1021/acs.inorgchem.9b00513
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] The structure solution of the F-type i-ZnMgHf from the X-ray diffraction (2019)
  • Author(s): I. Buganski, K. Toyonaga, H. Takakura, T. Yamada, M. de Boissieu, O. Perez, P. Fertey, J. Wolny
  • Journal Title: Materials Science and Technology Volume: 印刷中 Issue: 9 Pages: 989-995
  • DOI: 10.1080/02670836.2019.1612579
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Antiferromagnetic order is possible in ternary quasicrystal approximants (2018)
  • Author(s): A. Ishikawa, T. Fujii, T. Takeuchi, T. Yamada, Y. Matsushita, and R. Tamura
  • Journal Title: Physical Review B Volume: 98 Issue: 22
  • DOI: 10.1103/physrevb.98.220403
  • Peer Reviewed
• [Presentation] A machine learning framework for identification of quasicrystalline phases from powder X-ray diffraction patterns (2022)
  • Author(s): Hirotaka Uryu, Tsunetomo Yamada, Koichi Kitahara, Alok Singh, Yutaka Iwasaki, Kaoru Kimura, Naoya Miyao, Asuka Ishikawa, Ryuji Tamura, Liu Chang and Ryo Yoshida
  • Organizer: 4th Hypermaterials Young Research Seminar
• [Presentation] 多相粉末X線回折図から準結晶相を同定する機械学習モデル (2022)
  • Author(s): 瓜生寛堂、山田 庸公、北原功一、Alok Singh、岩崎 祐昂、木村薫, 宮尾直哉、石川明日香、田村隆治、Chang Liu、吉田亮
  • Organizer: 新学術領域研究ハイパーマテリアル第9回領域会議
• [Presentation] Predictive screening for quasicrystal detection using the PDF2 (2022)
  • Author(s): K. Hiroki, H. Uryu, T. Yamada
  • Organizer: 4th Hypermaterials Young Research Seminar
• [Presentation] Quasicrystal-related structure of Ce-Ti-O thin film on Pt(111) (2022)
  • Author(s): X. Li, T. Yamada, R. Tamura, J. Yuhara
  • Organizer: 10th International Conference on Aperiodic Crystals Aperiodic 2022
  • Int'l Joint Research
• [Presentation] Fingerprinting Phason Strain (2022)
  • Author(s): G. Nisbet, G. Beutier 2, M. De Boissieu, T. Yamada, H. Takakura
  • Organizer: 33rd edition of the European Crystallography Meeting (ECM33)
  • Int'l Joint Research
• [Presentation] A six-dimensional structure model of F-type Al-based icosahedral quasicrystals (2022)
  • Author(s): T. Yamada, H. Takakura, A. Yamamoto
  • Organizer: 10th International Conference on Aperiodic Crystals Aperiodic 2022
• [Presentation] Machine learning models for identification of hypermaterial phases from powder X-ray diffraction patterns (2022)
  • Author(s): H. Uryu, T. Yamada, N. Miyao, A. Ishikawa, R. Tamura, Y. Iwasaki, K. Kitahara, K. Kimura, L. Chang, R. Yoshida
  • Organizer: 10th International Conference on Aperiodic Crystals Aperiodic 2022
• [Presentation] Machine learning models for identification of hypermaterial phases from powder X-ray diffraction patterns (2022)
  • Author(s): 瓜生 寛堂、山田 庸公、宮尾 直哉、石川 明日香、田村隆治、岩崎 祐昂、北原 功一、木村 薫、劉 暢、吉田 亮
  • Organizer: 新学術領域研究ハイパーマテリアル第8回領域会議
• [Presentation] Structure of oxide hypermaterials (2022)
  • Author(s): 山田 庸公
  • Organizer: 新学術領域研究ハイパーマテリアル第8回領域会議
• [Presentation] F型Al基正20面体準結晶の6次元構造モデル (2022)
  • Author(s): 山田庸公、高倉洋礼、山本昭二
  • Organizer: 第26回準結晶研究会
• [Presentation] 粉末X線回折図形から準結晶相同定を行うための機械学習モデル (2022)
  • Author(s): 瓜生 寛堂, 山田 庸公, 宮尾 直哉, 石川 明日香, 田村 隆治, 岩崎 祐昂, 北原 功一, 木村 薫, 劉 暢, 吉田 亮
  • Organizer: 第26回準結晶研究会
• [Presentation] Zn-Mg-Sc 2/1近似結晶の構造解析 (2022)
  • Author(s): 熊澤郁弥, 山田庸公, 高倉洋礼
  • Organizer: 日本物理学会 第77回年次大会（2022年）
• [Presentation] 粉末X線回折図形から準結晶相同定を行うための機械学習モデル (2022)
  • Author(s): 瓜生寛堂, 山田庸公, 宮尾直哉, 石川明日香, 田村隆治, 岩崎祐昂, 北原功一, 木村薫, 劉暢, 吉田亮
  • Organizer: 日本物理学会 第77回年次大会（2022年）
• [Presentation] Atomic structures of Tsai-type icosahedral quasicrystals and approximants (2021)
  • Author(s): Tsunetomo Yamada
  • Organizer: IUCr 2021 - XXV General Assembly and Congress of the International Union of Crystallography
  • Int'l Joint Research / Invited
• [Presentation] Exploration of new quasicrystals and approximants by using machine learning (2021)
  • Author(s): H. Uryu, T. Yamada, H. Takakura, Y. Inada, K. Kimura, R. Tamura, L. Chang, R. Yoshida
  • Organizer: IUCr 2021 - XXV General Assembly and Congress of the International Union of Crystallography
  • Int'l Joint Research
• [Presentation] 2/1 and 1/1 cubic approximants in ternary R-Cd- Mg (R= Y, Er) systems (2021)
  • Author(s): Tsunetomo Yamada, Nobuhisa Fujita, Farid Labib
  • Organizer: International Research Network - Open space between aperiodic order and physics & chemistry of materials
  • Int'l Joint Research
• [Presentation] PyQCstrc: A Python library for structural modeling of quasicrystals (2021)
  • Author(s): Tsunetomo Yamada
  • Organizer: Materials Research Meeting 2021 (MRM2021)
  • Int'l Joint Research
• [Presentation] Tsai 型正二十面体準結晶の原子的構造の解明 (2020)
  • Author(s): 山田庸公
  • Organizer: 日本物理学会2020年秋季大会
  • Invited
• [Presentation] Atomic structures of Tsai-type icosahedral quasicrystals (2020)
  • Author(s): T. Yamada
  • Organizer: 75th Annual Meeting of the Physical Society of Japan (2020)
• [Presentation] Zn系準結晶及びCd-Mg-Yb準結晶の電気抵抗率の温度依存性の研究 (2019)
  • Author(s): 平野由真, 林裕人, 石政勉, 蔡安邦, 山田庸公, 井村敬一郎, 出口和彦, 佐藤憲昭
  • Organizer: 日本物理学会・2019年秋季大会
• [Presentation] Formation of Intermediate Valence Icosahedral Quasicrystal in Au-Sn-Yb system (2019)
  • Author(s): T. Yamada, Y. Nakamura, T. Watanuki, A. Machida, M. Mizumaki, K, Nitta, A. Sato, Y. Matsushita, A.P. Tsai
  • Organizer: 14th International Conference on Quasicrystals, ICQ14
  • Int'l Joint Research
• [Presentation] F型Al-Cu-Ru正20面体準結晶の構造精密化 (2019)
  • Author(s): 豊永詞, 山田庸公, Marc de Boissieu, Oliver Perez, Pierre Fertey, 高倉洋礼
  • Organizer: 日本物理学会・第74回年次大会
• [Presentation] Zn-T-Sc (T=Ag, Mg) 及びCd-Mg-Yb準結晶の極低温電気抵抗測定 (2018)
  • Author(s): 林裕人, 石政勉, 蔡安邦, 山田庸公, 井村敬一郎, 出口和彦, 佐藤憲昭
  • Organizer: 日本物理学会、2018年秋季大会
• [Presentation] QENS study of tetrahedron dynamics in the Zn6Sc 1/1 approximant to the quasicrystal (2018)
  • Author(s): Kaoru Shibata, Tsunetomo Yamada, Marc de Boissieu
  • Organizer: QENS 2018
• [Presentation] Atomic structures of the Yb-Cd-Mg icosahedral quasicrystals and 1/1 approximants (2018)
  • Author(s): Tsunetomo Yamada, Hiroyuki Takakura, Marc de Boissieu, An-Pang Tsai
  • Organizer: Aperiodic-2018
  • Int'l Joint Research / Invited
• [Presentation] The structure formation of the F-type ZnMgHf icosahedral quasicrystal (2018)
  • Author(s): Ireneusz Buganski, Kotoba Toyonaga, Hiroyuki Takakura, Tsunetomo Yamada, Marc de Boissieu, Olivier Perez, Pierre Fertey, Janusz Wolny
  • Organizer: Aperiodic-2018
• [Presentation] Growth and characterization of Al-Cu-Ru icosahedral quasicrystals from self-fluxes (2018)
  • Author(s): Kotoba Toyonaga, Tsunetomo Yamada, Marc de Boissieu, Olivier Perez, Pierre Fertey, Hiroyuki Takakura
  • Organizer: Aperiodic-2018