材料設計のためのデータシステムー逆問題への適用

抄録

　Materials design is a typical inverse problem to find out certain atomic constitution with required properties based on available information. Although in the long history of development of new materials, the experience has been played an important role, the data-driven discovery approach which based on well organized materials data is becoming an powerful tool nowadays with the drastic progress of informative technology. PAULING FILE is a comprehensive database for alloy, intermetallic and inorganic binary materials with containing structure, diffraction, constitution, and physical property data published within the last 100 years. The newly released PAULING FILE, Binaries Edition contains about 28,000 structure entries, 27,000 diffraction entries, 43,000 property data and 8,000 constitution entries and 8,000 images of phase diagram. Searching within this huge amount data from various aspects would reveal the "hidden" regularities and correlation and directly provide hints on candidate materials in preliminary stage.