Construction of a Materials Database for Exploration of New Battery Materials

Information	Photo
Name Yibin Xu Affiliation Center for Basic Research on Materials, National Institute for Materials Science

Abstract

Data is the fundamental of data-driven materials research. Data used for exploration of new materials require not only quantity, but also accuracy and comprehensiveness. From atom to compound, substance and material, multi-scaled compositional and structural factors may affect the properties and performance of a material, which requires integration of databases focusing on materials on different scales. In this talk, our recent work on database construction with data extracted from literatures related to solid electrolyte and cathode materials will be introduced. This database targets on practical battery materials including polycrystal, ceramics and composites, while, at the level of distinct phase, it links to AtomWork-Adv (https://atomwork-adv.nims.go.jp/), a large database containing crystal structure and property data of single-phase materials, furthermore, links to electronic structure database CompES-X (https://compes-x.nims.go.jp/). This enables us to integrate data of electronic structure, crystal structure, material property and battery performance together. In order to a cover large variety of materials reported in the literature, nature language processing techniques are used to search papers related to our target materials and extract chemical composition and properties automatically. Based on the overview of chemical composition and property values generated from large number of papers, a reasonable number of papers are carefully selected by well-trained editors for manual data extraction. when the editors extract data from the papers, data standardization of such as chemical formula, crystal structure and properties are also performed.

Biography

Construction of a Materials Database for Exploration of New Battery Materials

Yibin Xu is currently the Group Leader of Data-Driven Inorganic Materials Group in National Institute for Materials Science (NIMS). She received her Ph.D. in engineering in 1994 at Shanghai Institute of Ceramics, Chinese Academy of Science, and Ph.D. in information science in 2007 at Nagoya University. She has been working in NIMS since 2002, in charge of development of materials databases, meanwhile as a researcher of multi-scale transportation properties from single crystal to complex material systems. Her recent research interests include material big data construction, and machine learning aided design and optimization of functional inorganic materials.