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Title: High-throughput screening platform for solid electrolytes combining hierarchical ion-transport prediction algorithms
Authors: He, B
Chi, S
Ye, A
Mi, P
Zhang, L
Pu, B
Zou, Z
Ran, Y
Zhao, Q
Wang, D
Zhang, WQ
Zhao, J
Adams, S
Avdeev, M
Shi, S
Keywords: Radioisotope batteries
Computerized simluation
Solid electrolytes
Crystal structure
Monte Carlo Method
Issue Date: 21-May-2020
Publisher: Springer Nature
Citation: He, B., Chi, S., Ye, A., Mi, P., Zhang, L., Pu, B., Zou, Z., Ran, Y., Zhao, Q., Wang, D., Zhang, W., Zhao, J., Adams, S., Avdeev, M., & Shi, S. (2020). High-throughput screening platform for solid electrolytes combining hierarchical ion-transport prediction algorithms. Scientific Data, 7,151. doi:10.1038/s41597-020-0474-y
Abstract: 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. © 2020, The Author(s)
ISSN: 2052-4463
Appears in Collections:Journal Articles

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