The Most Comprehensive Database of Ionic Transport Characteristics to Date

Bing He¹, Siqi Shi^2,3,*

¹ School of Computer Engineering and Science, Shanghai University, Shanghai 200444, China;

² School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China;

³ Materials Genome Institute, Shanghai University, Shanghai 200444, China

ABSTRACT: Transport characteristics of ionic conductors play a key role in the performance of electrochemical devices. However, due to the complexity of source, the data are scattered and unavailable in a retrievable format. Besides, most Materials Genome Initiative platforms do not contain the ion-transport properties. Voronoi Decomposition and bond-valence site energy (BVSE) methods attract a great attention owing to their efficient calculation time at the minute level. We built a database containing crystal structure information, ion migration channel connectivity and three-dimensional channel maps for over 29,000 inorganic compounds based on the combination of Voronoi decomposition and BVSE methods (Figure1). The calculations are a part of high-throughput investigations, undertaken within the framework of the Screening Platform for Solid Electrolytes (SPSE) (www.bmaterials.cn) which has been deployed to the National Supercomputer Center in Guangzhou (http://matgen.nscc-gz.cn/solidElectrolyte/).

Figure 1. The architecture of the ionic transport characteristics database.

Keywords: Transport characteristics; Ionic conductors; Database; Geometric analysis; Bond valence site energy