• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Materials informatics from first-principles calculation

Research Project

Project/Area Number 18H03843
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section一般
Review Section Medium-sized Section 26:Materials engineering and related fields
Research InstitutionKyoto University

Principal Investigator

TANAKA ISAO  京都大学, 工学研究科, 教授 (70183861)

Project Period (FY) 2018-04-01 – 2021-03-31
Project Status Completed (Fiscal Year 2020)
Budget Amount *help
¥43,940,000 (Direct Cost: ¥33,800,000、Indirect Cost: ¥10,140,000)
Fiscal Year 2020: ¥12,740,000 (Direct Cost: ¥9,800,000、Indirect Cost: ¥2,940,000)
Fiscal Year 2019: ¥12,350,000 (Direct Cost: ¥9,500,000、Indirect Cost: ¥2,850,000)
Fiscal Year 2018: ¥18,850,000 (Direct Cost: ¥14,500,000、Indirect Cost: ¥4,350,000)
Keywords新規物質探索 / インフォマティクス / 並列合成実験 / 推薦システム / 合成条件予測モデル / 第一原理計算 / 統計熱力学計算 / 機械学習 / インフォマティックス
Outline of Final Research Achievements

We developed methodologies on parallel synthesis experiments, a synthesis predictor of unexperimented materials, and a feeding back model of synthesis process. They are expected to support rational materials design from the machine learning technique. We constructed a recommender system that predicts the successful or unsuccessful synthesis conditions for unexperimented compounds by applying the tensor decomposition method under the low rank assumption of the tensor. The training dataset was constructed with 1,000 of the 240,000 oxide synthesis conditions. Good prediction ability was demonstrated. These frameworks can accelerate the discovery of unknown materials.

Academic Significance and Societal Importance of the Research Achievements

新規材料の発見を目指して,並列合成実験により1000件規模の酸化物の合成条件データベースを作成し,テンソル分解に基づいた「推薦システム」を構築した。
これまで合成研究者の勘と経験に頼ってきた試行錯誤的な物質合成に、多数のデータに基づいた機械学習手法からの合成成功条件の推薦結果を合わせることで、より効率的に新規物質の探索を行うことが可能になる。

Report

(4 results)
  • 2020 Annual Research Report   Final Research Report ( PDF )
  • 2019 Annual Research Report
  • 2018 Annual Research Report
  • Research Products

    (8 results)

All 2021 2020 2019 2018

All Journal Article (3 results) (of which Peer Reviewed: 3 results,  Open Access: 1 results) Presentation (5 results) (of which Int'l Joint Research: 2 results,  Invited: 2 results)

  • [Journal Article] Application of machine learning potentials to predict grain boundary properties in fcc elemental metals2020

    • Author(s)
      Takayuki Nishiyama, Atsuto Seko, and Isao Tanaka
    • Journal Title

      Phys. Rev. Materials

      Volume: 4 Issue: 12 Pages: 123607-123607

    • DOI

      10.1103/physrevmaterials.4.123607

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] First-Principles Study on the Stability of Weberite-Type, Pyrochlore, and Defect-Fluorite Structures of A23+B24+O7 (A = Lu3+?La3+, B = Zr4+, Hf4+, Sn4+, and Ti4+)2020

    • Author(s)
      Matsumoto Ushio、Ogawa Takafumi、Kitaoka Satoshi、Moriwake Hiroki、Tanaka Isao
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 124 Issue: 37 Pages: 20555-20562

    • DOI

      10.1021/acs.jpcc.0c05443

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Solution effect on improved structural compatibility of NiTi-based alloys by systematic first-principles calculations2019

    • Author(s)
      Lee, Joohwi, Ikeda, Yuji and Isao Tanaka
    • Journal Title

      JOURNAL OF APPLIED PHYSICS

      Volume: 125(5) Issue: 5 Pages: 055106-055106

    • DOI

      10.1063/1.5051630

    • NAID

      120006767914

    • Related Report
      2019 Annual Research Report 2018 Annual Research Report
    • Peer Reviewed
  • [Presentation] スラリーを用いた並列固相反応合成における溶媒の検討2021

    • Author(s)
      須賀隆裕、林博之、田中功
    • Organizer
      日本金属学会 2020年春期第168回講演大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 機械学習ポテンシャルを用いた結晶粒界構造の探索2021

    • Author(s)
      西山隆之、世古敦人、田中功
    • Organizer
      日本金属学会 2020年秋期第167回講演大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 第一原理フォノン計算を用いた Mg {10-12} 双晶界面の解析2020

    • Author(s)
      溝上慧祐、田中功
    • Organizer
      日本金属学会 2020年春期第168回講演大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] Data driven discovery of new materials 22019

    • Author(s)
      Isao Tanaka
    • Organizer
      1st Workshop on Materials Informatics in Xi'an (MIX)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Data Driven Discovery of Novel Mateials2018

    • Author(s)
      Isao Tanaka
    • Organizer
      Ceramic Materials and Components for Energy and Environmental Applications(CMCEE) Conference
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited

URL: 

Published: 2018-04-23   Modified: 2022-01-27  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi