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

SUBMITTER: He B 

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

REPOSITORIES: biostudies-literature