Exploration of nanostructure-property relationships

2017 Fiscal Year Final Research Report

• Project Area: Exploration of nanostructure-property relationships for materials innovation
• Project/Area Number: 25106005
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Kyoto University
• Principal Investigator: Tanaka Isao 京都大学, 工学研究科, 教授 (70183861)
• Co-Investigator(Kenkyū-buntansha): 吉矢 真人 大阪大学, 工学(系)研究科(研究院), 助教授 (00399601) ; 大場 史康 東京工業大学, 科学技術創成研究院, 教授 (90378795) ; 津田 宏治 東京大学, 新領域創成科学研究科, 教授 (90357517)
• Co-Investigator(Renkei-kenkyūsha): SEKO Atsuto 京都大学, 大学院工学研究科, 准教授 (10452319) ; HAYASHI Hiroyuki 京都大学, 大学院工学研究科, 助教 (50727419)
• Project Period (FY): 2013-06-28 – 2018-03-31
• Keywords: ナノ構造情報 / 第一原理計算 / データマイニング

Outline of Final Research Achievements

This study aims to develop frameworks for materials design using nanostructure datasets including atomic configurations, electronic structures localized at surfaces, interfaces and point defects. We developed i) thermodynamics-based methods for generating nanostructure datasets from first principles such as machine-learning interatomic potential and ii) machine learning-based techniques for discovering new functional materials. These data-mining approaches based on exhaustive first-principles calculations are expected to be useful for exploring new materials and unknown structures.

Free Research Field

材料基礎科学