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


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.

SUBMITTER: He B 

PROVIDER: S-EPMC7242435 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature

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

He Bing B   Chi Shuting S   Ye Anjiang A   Mi Penghui P   Zhang Liwen L   Pu Bowei B   Zou Zheyi Z   Ran Yunbing Y   Zhao Qian Q   Wang Da D   Zhang Wenqing W   Zhao Jingtai J   Adams Stefan S   Avdeev Maxim M   Shi Siqi S  

Scientific data 20200521 1


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 hie  ...[more]

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