Materials informatics from first-principles

• Project/Area Number: 15H02286
• Research Category: Grant-in-Aid for Scientific Research (A)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical properties of metals/Metal-base materials
• Research Institution: Kyoto University
• Principal Investigator: Tanaka Isao 京都大学, 工学研究科, 教授 (70183861)
• Co-Investigator(Renkei-kenkyūsha): SEKO Atsuto 京都大学, 大学院工学研究科, 准教授 (10452319) ; TOGO Atsushi 京都大学, 構造材料元素戦略研究拠点ユニット, 特定准教授 (10610529)
• Project Period (FY): 2015-04-01 – 2018-03-31
• Project Status: Completed (Fiscal Year 2017)
• Budget Amount: ¥44,980,000 (Direct Cost: ¥34,600,000、Indirect Cost: ¥10,380,000); Fiscal Year 2017: ¥10,010,000 (Direct Cost: ¥7,700,000、Indirect Cost: ¥2,310,000); Fiscal Year 2016: ¥11,570,000 (Direct Cost: ¥8,900,000、Indirect Cost: ¥2,670,000); Fiscal Year 2015: ¥23,400,000 (Direct Cost: ¥18,000,000、Indirect Cost: ¥5,400,000)
• Keywords: 第一原理計算 / データサイエンス / 2次電池正極材料 / 材料探索 / 統計熱力学計算 / 機械学習 / 結晶構造記述子

Outline of Final Research Achievements

We developed methodologies on first-principles thermodynamics calculations, compound features used for machine learning prediction of materials properties and kriging method to explore unknown materials. They are expected to support rational materials design from first principles calculations. We newly found new compounds with low thermal lattice conductivity from Bayesian optimization and expensive first-principles lattice thermal conductivity calculations. We also synthesized functional compound SnMoO4 starting from the prediction from first-principles calculations. Besides, we proposed a systematic set of compound features generated from elemental and structural representations. These frameworks can accelerate the discovery of unknown materials.

Research Products

• [Journal Article] Discovery of a Novel Sn(II)-Based Oxide β-SnMoO (2017)
  • Author(s): H. Hayashi, S. Katayama, T. Komura, Y. Hinuma, T. Yokoyama, K. Mibu, F. Oba and I. Tanaka
  • Journal Title: Advanced Science Volume: 4-1 Issue: 1 Pages: 1600246-1600246
  • DOI: 10.1002/advs.201600246
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] First-Principles Selection of Solute Elements for Er-Stabilized Bi2O3 Oxide-Ion Conductor with Improved Long-Term Stability at Moderate Temperatures (2017)
  • Author(s): Shitara, K, Moriasa, T, Sumitani, A, Seko, A, Hayashi, H, Koyama, Y, Huang, R, Han, DL, Moriwake, H and Tanaka I
  • Journal Title: CHEMISTRY OF MATERIALS Volume: 29-8 Issue: 8 Pages: 3763-3768
  • DOI: 10.1021/acs.chemmater.7b00846
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Impacts of first principles calculations in engineering ceramics (2016)
  • Author(s): I. Tanaka
  • Journal Title: Journal of the Ceramic Society of Japan Volume: 124 Issue: 8 Pages: 791-795
  • DOI: 10.2109/jcersj2.16093
  • NAID: 130005255864
  • ISSN: 1348-6535, 1882-0743
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] First-principles interatomic potentials for ten elemental metals via compressed sensing (2015)
  • Author(s): Seko, A., Takahashi, A. and Tanaka, I.
  • Journal Title: PHYSICAL REVIEW B Volume: 92 Issue: 5 Pages: 054113-054113
  • DOI: 10.1103/physrevb.92.054113
  • NAID: 120005690126
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization (2015)
  • Author(s): Atsuto Seko, Atsushi Togo, Hiroyuki Hayashi, Koji Tsuda, Laurent Chaput, Isao Tanaka
  • Journal Title: Physical Review Letters Volume: 115 Issue: 20 Pages: 205901-205901
  • DOI: 10.1103/physrevlett.115.205901
  • NAID: 120005670878
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Presentation] 第一原理計算に基づいた材料開発に関する研究 (2018)
  • Author(s): 田中 功
  • Organizer: 日本金属学会2018春期講演大会
  • Invited