High-throughput screening platform for solid electrolytes combining hierarchical ion-transport prediction algorithms

He，Bing1; Chi，Shuting1; Ye，Anjiang1; Mi，Penghui1; Zhang，Liwen2; Pu，Bowei2; Zou，Zheyi2; Ran，Yunbing2; Zhao，Qian3; Wang，Da2; Zhang，Wenqing4; Zhao，Jingtai5; Adams，Stefan6; Avdeev，Maxim7,8; Shi，Siqi2,3

2020-12-01

10.1038/s41597-020-0474-y

Scientific Data   影响因子和分区

2052-4463

2052-4463

The combination of a materials database with high-throughput ion-transport calculations is an effective approach to screen for promising solid electrolytes. However, automating the complicated preprocessing involved in currently widely used ion-transport characterization algorithms, such as the first-principles nudged elastic band (FP-NEB) method, remains challenging. Here, we report on high-throughput screening platform for solid electrolytes (SPSE) that integrates a materials database with hierarchical ion-transport calculations realized by implementing empirical algorithms to assist in FP-NEB completing automatic calculation. We first preliminarily screen candidates and determine the approximate ion-transport paths using empirical both geometric analysis and the bond valence site energy method. A chain of images are then automatically generated along these paths for accurate FP-NEB calculation. In addition, an open web interface is actualized to enable access to the SPSE database, thereby facilitating machine learning. This interactive platform provides a workflow toward high-throughput screening for future discovery and design of promising solid electrolytes and the SPSE database is based on the FAIR principles for the benefit of the broad research community.

SCI

英语

其他

National Key Research and Development Program of China[2017YFB0701600] ; National Natural Science Foundation of China[51622207][11874254][U1630134] ; Shanghai Municipal Science and Technology Commission[19DZ2252600]

Science & Technology - Other Topics

Multidisciplinary Sciences

WOS:000537034300002

NATURE PUBLISHING GROUP

2-s2.0-85085155067

Scopus

1.School of Computer Engineering and Science,Shanghai University,Shanghai,200444,China
2.State Key Laboratory of Advanced Special Steel,School of Materials Science and Engineering,Shanghai University,Shanghai,200444,China
3.Materials Genome Institute,Shanghai University,Shanghai,200444,China
4.Department of Physics and Shenzhen Institute for Quantum Science and Technology,Southern University of Science and Technology,Shenzhen,518055,China
5.School of Materials Science and Engineering,Guilin University of Electronic Technology,Guilin,541004,China
6.Department of Materials Science and Engineering,National University of Singapore,Singapore,117579,Singapore
7.Australian Nuclear Science and Technology Organisation,Kirrawee DC,Locked Bag 2001,2232,Australia
8.School of Chemistry,The University of Sydney,Sydney,2006,Australia

He，Bing,Chi，Shuting,Ye，Anjiang,et al. High-throughput screening platform for solid electrolytes combining hierarchical ion-transport prediction algorithms[J]. Scientific Data,2020,7(1).

He，Bing.,Chi，Shuting.,Ye，Anjiang.,Mi，Penghui.,Zhang，Liwen.,...&Shi，Siqi.(2020).High-throughput screening platform for solid electrolytes combining hierarchical ion-transport prediction algorithms.Scientific Data,7(1).

He，Bing,et al."High-throughput screening platform for solid electrolytes combining hierarchical ion-transport prediction algorithms".Scientific Data 7.1(2020).