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High Throughput Finding Li Ion Diffusion Pathway in Typical Solid State Electrolytes and Electrode Materials by BV-Ewald Method

Abstract

Viewing possible Li-ion migration pathways in solid state electrolytes and electrode materials is an important prerequisite for the discovery of all-solid-state batteries materials. For high throughput material screening, it is important to have a fast method to find the possible Li-ion pathways. In this work, by combining traditional bond valence (BV) method with Ewald summation method, a new BV-Ewald method is developed to calculate the Li ion diffusion map. Advantage of the new method is to improve the traditional BV method by taking into account the cation-cation Coulomb repulsion. By adjusting isosurface value, the BV-Ewald method can reveal the Li pathway of several well-studied electrolytes (e.g. Li3OCl, LiTi2(PO4)3, α-Li3N and β-Li3N) and cathode materials (e.g. LiFePO4, LiMn2O4) quite well to match with the experimental and ab initio calculation results. Furthermore, this new high throughput method is used for fast predicting Li-ion 1D, 2D and 3D-pathways of (anti)perovskite,NASICON,LISICON,Garnet,Li-nitride,Li-hydride,Li-Halide and Argyrodite types of crystals with 34 different known electrode and electrolytes as representors. Hence, the new BV-Ewald method will help for fast discovering potential solid electrolyte materials.

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Publication details

The article was received on 27 Sep 2018, accepted on 06 Dec 2018 and first published on 07 Dec 2018


Article type: Paper
DOI: 10.1039/C8TA09345H
Citation: J. Mater. Chem. A, 2018, Accepted Manuscript
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    High Throughput Finding Li Ion Diffusion Pathway in Typical Solid State Electrolytes and Electrode Materials by BV-Ewald Method

    D. Chen, J. Jie, M. Weng, S. Li, D. Chen, F. Pan and L. Wang, J. Mater. Chem. A, 2018, Accepted Manuscript , DOI: 10.1039/C8TA09345H

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