High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory

Looking for solid state electrolytes with fast lithium ion conduction is an important prerequisite for developing all-solid-state lithium secondary batteries. By combining the simulation techniques in different levels of accuracy, e.g. the bond-valence (BV) method and the density functional theory (...

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Main Authors:	Xiao, Ruijuan, Li, Hong, Chen, Liquan
Format:	Online
Language:	English
Published:	Nature Publishing Group 2015
Online Access:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4585693/

id	pubmed-4585693
recordtype	oai_dc
spelling	pubmed-45856932015-09-29 High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory Xiao, Ruijuan Li, Hong Chen, Liquan Article Looking for solid state electrolytes with fast lithium ion conduction is an important prerequisite for developing all-solid-state lithium secondary batteries. By combining the simulation techniques in different levels of accuracy, e.g. the bond-valence (BV) method and the density functional theory (DFT), a high-throughput design and optimization scheme is proposed for searching fast lithium ion conductors as candidate solid state electrolytes for lithium rechargeable batteries. The screening from more than 1000 compounds is performed through BV-based method, and the ability to predict reliable tendency of the Li+ migration energy barriers is confirmed by comparing with the results from DFT calculations. β-Li3PS4 is taken as a model system to demonstrate the application of this combination method in optimizing properties of solid electrolytes. By employing the high-throughput DFT simulations to more than 200 structures of the doping derivatives of β-Li3PS4, the effects of doping on the ionic conductivities in this material are predicted by the BV calculations. The O-doping scheme is proposed as a promising way to improve the kinetic properties of this materials, and the validity of the optimization is proved by the first-principles molecular dynamics (FPMD) simulations. Nature Publishing Group 2015-09-21 /pmc/articles/PMC4585693/ /pubmed/26387639 http://dx.doi.org/10.1038/srep14227 Text en Copyright © 2015, Macmillan Publishers Limited http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
repository_type	Open Access Journal
institution_category	Foreign Institution
institution	US National Center for Biotechnology Information
building	NCBI PubMed
collection	Online Access
language	English
format	Online
author	Xiao, Ruijuan Li, Hong Chen, Liquan
spellingShingle	Xiao, Ruijuan Li, Hong Chen, Liquan High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory
author_facet	Xiao, Ruijuan Li, Hong Chen, Liquan
author_sort	Xiao, Ruijuan
title	High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory
title_short	High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory
title_full	High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory
title_fullStr	High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory
title_full_unstemmed	High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory
title_sort	high-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory
description	Looking for solid state electrolytes with fast lithium ion conduction is an important prerequisite for developing all-solid-state lithium secondary batteries. By combining the simulation techniques in different levels of accuracy, e.g. the bond-valence (BV) method and the density functional theory (DFT), a high-throughput design and optimization scheme is proposed for searching fast lithium ion conductors as candidate solid state electrolytes for lithium rechargeable batteries. The screening from more than 1000 compounds is performed through BV-based method, and the ability to predict reliable tendency of the Li+ migration energy barriers is confirmed by comparing with the results from DFT calculations. β-Li3PS4 is taken as a model system to demonstrate the application of this combination method in optimizing properties of solid electrolytes. By employing the high-throughput DFT simulations to more than 200 structures of the doping derivatives of β-Li3PS4, the effects of doping on the ionic conductivities in this material are predicted by the BV calculations. The O-doping scheme is proposed as a promising way to improve the kinetic properties of this materials, and the validity of the optimization is proved by the first-principles molecular dynamics (FPMD) simulations.
publisher	Nature Publishing Group
publishDate	2015
url	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4585693/
_version_	1613480944972333056

High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory

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