Materials informatics from first-principles

2017 Fiscal Year Final Research Report

• 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
• 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

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.

Free Research Field

材料基礎科学