Towards prediction of ordered phases in rechargeable battery chemistry via group–subgroup transformation
Authors
Ran, Yunbing
Zou, Zheyi
Liu, Bo
Wang, Da
Pu, Bowei
Mi, Penghui
Shi, Wei
Li, Yajie
Lu, Ziheng
Lu, Xia
Publication Date
2021-11-12Journal Title
npj Computational Materials
Publisher
Nature Publishing Group UK
Volume
7
Issue
1
Language
en
Type
Article
This Version
VoR
Metadata
Show full item recordCitation
Ran, Y., Zou, Z., Liu, B., Wang, D., Pu, B., Mi, P., Shi, W., et al. (2021). Towards prediction of ordered phases in rechargeable battery chemistry via group–subgroup transformation. npj Computational Materials, 7 (1) https://doi.org/10.1038/s41524-021-00653-y
Abstract
Abstract: The electrochemical thermodynamic and kinetic characteristics of rechargeable batteries are critically influenced by the ordering of mobile ions in electrodes or solid electrolytes. However, because of the experimental difficulty of capturing the lighter migration ion coupled with the theoretical limitation of searching for ordered phases in a constrained cell, predicting stable ordered phases involving cell transformations or at extremely dilute concentrations remains challenging. Here, a group-subgroup transformation method based on lattice transformation and Wyckoff-position splitting is employed to predict the ordered ground states. We reproduce the previously reported Li0.75CoO2, Li0.8333CoO2, and Li0.8571CoO2 phases and report a new Li0.875CoO2 ground state. Taking the advantage of Wyckoff-position splitting in reducing the number of configurations, we identify the stablest Li0.0625C6 dilute phase in Li-ion intercalated graphite. We also resolve the Li/La/vacancy ordering in Li3xLa2/3−xTiO3 (0 < x < 0.167), which explains the observed Li-ion diffusion anisotropy. These findings provide important insight towards understanding the rechargeable battery chemistry.
Keywords
Article, /639/766/25, /639/301/1034/1035, article
Sponsorship
National Natural Science Foundation of China (National Science Foundation of China) (11874254)
Identifiers
s41524-021-00653-y, 653
External DOI: https://doi.org/10.1038/s41524-021-00653-y
This record's URL: https://www.repository.cam.ac.uk/handle/1810/333234
Rights
Licence:
http://creativecommons.org/licenses/by/4.0/
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