Exploration of organic superionic glassy conductors by process and materials informatics with lossless graph database  

作　　者：Kan Hatakeyama-Sato Momoka Umeki Hiroki Adachi Naoaki Kuwata Gen Hasegawa Kenichi Oyaizu 

机构地区：[1]Department of Applied Chemistry,Waseda University,3-4-1 Okubo,Shinjuku,Tokyo,169-8555,Japan [2]National Institute for Materials Science(NIMS),1-1 Namiki,Tsukuba,305-0044,Japan

出　　处：《npj Computational Materials》2022年第1期1622-1629,共8页计算材料学（英文）

基　　金：This work was partially supported by Grants-in-Aid for Scientific Research(Nos.21H04695,21H02017,20H05298,and 19H05814)from the Ministry of Education,Culture,Sports,Science and Technology,Japan;The work was partially supported by JST FOREST Program(Grant Number JPMJFR213V,Japan)and the Research Institute for Science and Engineering,Waseda University.

摘　　要：Data-driven material exploration is a ground-breaking research style;however,daily experimental results are difficult to record,analyze,and share.We report a data platform that losslessly describes the relationships of structures,properties,and processes as graphs in electronic laboratory notebooks.As a model project,organic superionic glassy conductors were explored by recording over 500 different experiments.Automated data analysis revealed the essential factors for a remarkable room temperature ionic conductivity of 10^(−4)–10^(−3) S cm^(−1) and a Li^(+) transference number of around 0.8.In contrast to previous materials research,everyone can access all the experimental results,including graphs,raw measurement data,and data processing systems,at a public repository.Direct data sharing will improve scientific communication and accelerate integration of material knowledge.

关 键 词：IONIC GLASSY BREAKING 

分 类 号：O15[理学—数学]