Basic Research on Data-driven Material Design

• Project/Area Number: 17300030
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Media informatics/Database
• Research Institution: The University of Tokyo
• Principal Investigator: IWATA Shuichi The University of Tokyo, 大学院・新領域創成科学研究科, 教授 (50124665)
• Co-Investigator(Kenkyū-buntansha): CHEN Ying 東京大学, 大学院・工学系研究科, 准教授 (40372403) ; KANETA Yasunori 東京大学, 大学院・工学系研究科, 助教 (00262048)
• Project Period (FY): 2005 – 2008
• Project Status: Completed (Fiscal Year 2008)
• Budget Amount: ¥15,120,000 (Direct Cost: ¥13,200,000、Indirect Cost: ¥1,920,000); Fiscal Year 2008: ¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000); Fiscal Year 2007: ¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000); Fiscal Year 2006: ¥3,200,000 (Direct Cost: ¥3,200,000); Fiscal Year 2005: ¥3,600,000 (Direct Cost: ¥3,600,000)
• Keywords: データ駆動型 / 材料設計 / 設計手法 / データマイニング / 反経験的手法 / 第一原理計算 / ソフトウエアモデル / 材料メタデータ / データ駆動 / 半経験的手法 / ソフトウェアモデル / 材料メタデータs

Research Abstract

データ駆動型の方法論の基礎を提示するため、データサイエンスの視点から検討した.材料データを記述するための変数群 : メタデータは複雑で、精度や粒度も多様であるため、それらの非均質性に適応可能な測度論を検討し、データシステムの基本的な枠組みとした.データは、測定対象の属する空間あるいはメタデータが張る空間の部分集合についての「何か」をはかった結果についての記述であり、部分集合の測度とよばれる.データ駆動型材料設計は、データを集積することによって、社会のニーズに対応した解空間を作成し、ニーズに最も適合した材料の組成、諸構造、特性、価格を特定する設計作業と定義した.測度については、観測・測定方法あるいは経済性の限界に依り不完全であるため、多様なデータ群を目的に沿って誤差を補正し不完全な部分をモデルや近似により補完し、ニーズに合うデータ群を探索(写像)するプロセスを、材料データベースをプラットフォームにして実装し、データ駆動型材料設計の実例の蓄積をWeb 上で展開した.

Research Products

• [Journal Article] CODATA の活動と展望について (2009)
  • Author(s): 岩田修一
  • Journal Title: Data-centric Science and Society へ、学術の動向 5月号 Pages: 79-84
• [Journal Article] Integration Principles of Russian andJapanese Databases, International Journal (2008)
  • Author(s): N. Kiselyova, S. Iwata, V. Dudarev, I.Prokoshev, V. Khorbenko, and V. Zemskov
  • Journal Title: Information Technologies and Knowledge Vol.2 Pages: 366-372
  • Peer Reviewed
• [Journal Article] Fractal Characteristics of Colloid Deposition (2007)
  • Author(s): J.Jia, S. Iwata, Y. Seida, Y. Kaneta,N.Oka and Z.Zhang
  • Journal Title: Data ScienceJournal vol.6
  • NAID: 130000403360
  • Peer Reviewed
• [Journal Article] First-principles investigation of the structural, electronic and optical properties of olivine-Si3 N4 and olivine-Ge3 N4 (2006)
  • Author(s): H. Wang, Y. Chen, Y. Kaneta and S. Iwata
  • Journal Title: Journal of Physics : Condensed Matter vol.18 Pages: 10663-10676
  • Peer Reviewed
• [Journal Article] First principles calculation of ordering phase transition (2006)
  • Author(s): T. Mohri, M. Ohno and Y. Chen
  • Journal Title: J. Phase Equilibria and Diffusion vol.27 Pages: 47-53
  • Peer Reviewed
• [Journal Article] First-principles investigation of the structural, electronic and optical properties of olivine-Si3 N4 and olivine-Ge3 N4 (2006)
  • Author(s): Hao Wang, Ying Chenl, Yasunori Kanetal, Shunichi Iwata
  • Journal Title: J.Phys. : Condens.Matter 18 Pages: 10663-10676
• [Journal Article] First-principles Calculations of Phase Equilibria and Transformation Dynamics of Fe-based alloys (2006)
  • Author(s): T.Mohri
  • Journal Title: J.Phase Equilibria and Diffusion 27 Pages: 47-53
• [Journal Article] 科学技術データとオープンアクセス (2005)
  • Author(s): 岩田修一
  • Journal Title: 学術の動向 12月号 Pages: 40-43
  • NAID: 130001494257
  • Peer Reviewed
• [Journal Article] Science and the Digital Divide (2005)
  • Author(s): 岩田修一
  • Journal Title: SCIENCE Vol.310 Pages: 405-405
  • Peer Reviewed
• [Journal Article] First-principles investigation ofphase equilibria of Fe-based alloy systems (2005)
  • Author(s): Ying Chen
  • Journal Title: TMS Pages: 663-668
  • Peer Reviewed
• [Journal Article] First principles calculation of ordering phase transition (2005)
  • Author(s): T. Mohri, Y. Chen and M. Ohno
  • Journal Title: TMS Pages: 633-650
  • Peer Reviewed
• [Journal Article] Hybridization of phase field and cluster variationmethods towards first-principles calculation ofmicrostructural process (2005)
  • Author(s): M. Ohno, Y. Chen and T. Mohri
  • Journal Title: J. Jpn. Soc. MechanicalEng Vol.108 Pages: 798-801
  • Peer Reviewed
• [Journal Article] 科学技術データとオープンアクセス (2005)
  • Author(s): 岩田 修一
  • Journal Title: 学術の動向 12月号 Pages: 40-43
  • NAID: 130001494257
• [Journal Article] Science and the Digital Divide (2005)
  • Author(s): 岩田 修一
  • Journal Title: SCIENCE Vol.310 Pages: 405-405
• [Journal Article] First-principles investigation of phase equilibria of Fe-based alloy systems (2005)
  • Author(s): Y.Chen
  • Journal Title: TMS(Solid to Solid Phase Transformations in Inorganic Materials) Pages: 663-668
• [Journal Article] First principles calculation of ordering phase transition (2005)
  • Author(s): T.Mohri
  • Journal Title: TMS(Solid to Solid Phase Transformations in Inorganic Materials) Pages: 633-650
• [Journal Article] Hybridization of phase field and cluster variation methods towards first-principles calculation of microstructural process (2005)
  • Author(s): M.Ohno
  • Journal Title: J.Jpn.Soc.Mechanical Eng. 108 Pages: 798-801
• [Presentation] Standard Reference Data ofTensile Properties forHeart-resistant/Structural Steels (2008)
  • Author(s): S.Iwata
  • Organizer: CODATA Activities on Data Quality
  • Place of Presentation: Daejeon
  • Year and Date: 2008-10-29
• [Presentation] Overview on Materials Design, CODATA : Kyiv School (2008)
  • Author(s): 岩田修一
  • Organizer: Data Science andDesign Science on Materials
  • Place of Presentation: キエフ
• [Presentation] Institutional Design of Global Information (2007)
  • Author(s): S.Iwata
  • Organizer: Commons for Asia The 7^<th> Science Council of Asia Conference
  • Place of Presentation: Okinawa
• [Presentation] Genesis of E-Science and neststep for its implementation (2006)
  • Author(s): S.Iwata
  • Organizer: Consultation meeting on WSIS Action Line C7''E-science''
  • Place of Presentation: 北京
  • Year and Date: 2006-10-22
• [Presentation] E-Science in GICSI-Missing Links-, Japanese - German I&D-Panel (2006)
  • Author(s): S.Iwata
  • Organizer: e-Science Workshop
  • Place of Presentation: The University of Tokyo
• [Presentation] Global Information Commonsfor Science Initiative (2005)
  • Author(s): S. Iwata
  • Organizer: World Summit on the Information Society
  • Place of Presentation: チュニス
• [Book] Communications and Discoveries from Multidisciplinary Data (2008)
  • Author(s): S.Iwata, Y.Ohsawa, S.Tsumoto, N.Zhong, Y.Shi and L.Magnani
  • Publisher: Springer
• [Remarks] guEST, Password : ena4eVa4
  • URL: http://ilab.k.u-tokyo.ac.jp/tiki
• [Remarks]
  • URL: http://ilab.k.u-tokyo.ac.jp/tiki/(ID:guEST,Password:ena4eVa4)