Towards prediction of ordered phases in rechargeable battery chemistry via group–subgroup transformation

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 theor...

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Autores principales:	Yunbing Ran, Zheyi Zou, Bo Liu, Da Wang, Bowei Pu, Penghui Mi, Wei Shi, Yajie Li, Bing He, Ziheng Lu, Xia Lu, Baihai Li, Siqi Shi
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/6886e8d1efef4a2184bb638f5313eb3e
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spelling	oai:doaj.org-article:6886e8d1efef4a2184bb638f5313eb3e2021-11-14T12:15:33ZTowards prediction of ordered phases in rechargeable battery chemistry via group–subgroup transformation10.1038/s41524-021-00653-y2057-3960https://doaj.org/article/6886e8d1efef4a2184bb638f5313eb3e2021-11-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00653-yhttps://doaj.org/toc/2057-3960Abstract 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 Li3x La2/3−x TiO3 (0 < x < 0.167), which explains the observed Li-ion diffusion anisotropy. These findings provide important insight towards understanding the rechargeable battery chemistry.Yunbing RanZheyi ZouBo LiuDa WangBowei PuPenghui MiWei ShiYajie LiBing HeZiheng LuXia LuBaihai LiSiqi ShiNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Yunbing Ran Zheyi Zou Bo Liu Da Wang Bowei Pu Penghui Mi Wei Shi Yajie Li Bing He Ziheng Lu Xia Lu Baihai Li Siqi Shi Towards prediction of ordered phases in rechargeable battery chemistry via group–subgroup transformation
description	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 Li3x La2/3−x TiO3 (0 < x < 0.167), which explains the observed Li-ion diffusion anisotropy. These findings provide important insight towards understanding the rechargeable battery chemistry.
format	article
author	Yunbing Ran Zheyi Zou Bo Liu Da Wang Bowei Pu Penghui Mi Wei Shi Yajie Li Bing He Ziheng Lu Xia Lu Baihai Li Siqi Shi
author_facet	Yunbing Ran Zheyi Zou Bo Liu Da Wang Bowei Pu Penghui Mi Wei Shi Yajie Li Bing He Ziheng Lu Xia Lu Baihai Li Siqi Shi
author_sort	Yunbing Ran
title	Towards prediction of ordered phases in rechargeable battery chemistry via group–subgroup transformation
title_short	Towards prediction of ordered phases in rechargeable battery chemistry via group–subgroup transformation
title_full	Towards prediction of ordered phases in rechargeable battery chemistry via group–subgroup transformation
title_fullStr	Towards prediction of ordered phases in rechargeable battery chemistry via group–subgroup transformation
title_full_unstemmed	Towards prediction of ordered phases in rechargeable battery chemistry via group–subgroup transformation
title_sort	towards prediction of ordered phases in rechargeable battery chemistry via group–subgroup transformation
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/6886e8d1efef4a2184bb638f5313eb3e
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Towards prediction of ordered phases in rechargeable battery chemistry via group–subgroup transformation

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