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A Database of Ionic Transport Characteristics for Over 29 000 Inorganic Compounds
Advanced Functional Materials ( IF 18.5 ) Pub Date : 2020-06-25 , DOI: 10.1002/adfm.202003087
Liwen Zhang 1 , Bing He 2 , Qian Zhao 1 , Zheyi Zou 1 , Shuting Chi 2 , Penghui Mi 2 , Anjiang Ye 2 , Yajie Li 1 , Da Wang 1 , Maxim Avdeev 3, 4 , Stefan Adams 5 , Siqi Shi 1
Affiliation  

Transport characteristics of ionic conductors play a key role in the performance of electrochemical devices such as solid‐state batteries, solid‐oxide fuel cells, and sensors. Despite the significance of the transport characteristics, they have been experimentally measured only for a very small fraction of all inorganic compounds, which limits the technological progress. To address this deficiency, a database containing crystal structure information, ion migration channel connectivity information, and 3D channel maps for over 29 000 inorganic compounds is presented. The database currently contains ionic transport characteristics for all potential cation and anion conductors, including Li+, Na+, K+, Ag+, Cu(2)+, Mg2+, Zn2+, Ca2+, Al3+, F, and O2−, and this number is growing steadily. The methods used to characterize materials in the database are a combination of structure geometric analysis based on Voronoi decomposition and bond valence site energy (BVSE) calculations, which yield interstitial sites, transport channels, and BVSE activation energy. The computational details are illustrated on several typical compounds. This database is created to accelerate the screening of fast ionic conductors and to accumulate descriptors for machine learning, providing a foundation for large‐scale research on ion migration in inorganic materials.

中文翻译:

超过29 000种无机化合物的离子输运特性数据库

离子导体的传输特性在固态电池,固态氧化物燃料电池和传感器等电化学设备的性能中起着关键作用。尽管运输特性很重要,但仅对所有无机化合物中的一小部分进行了实验测量,这限制了技术进步。为了解决这一不足,提出了一个包含晶体结构信息,离子迁移通道连通性信息和39000多种无机化合物的3D通道图的数据库。该数据库当前包含所有潜在阳离子和阴离子导体的离子迁移特性,包括Li +,Na +,K +,Ag +,Cu (2)+,镁2+,锌2+,钙2+,铝3+,F -和O 2-,并且这个数字正在稳步增长。用于表征数据库中材料的方法是基于Voronoi分解的结构几何分析和键合价位能(BVSE)计算的组合,产生间隙位点,传输通道和BVSE活化能。有关几种典型化合物的计算细节已作了说明。该数据库的创建是为了加快对快速离子导体的筛选,并积累用于机器学习的描述符,为大规模研究无机材料中的离子迁移提供了基础。
更新日期:2020-08-26
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