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	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
刊名	Scientific reports
	2015-09-21
卷号	5页码:11
ISSN号	2045-2322
DOI	10.1038/srep14227
通讯作者	Xiao, ruijuan(rjxiao@iphy.ac.cn)
英文摘要	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. beta-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 beta-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.
WOS关键词	COMPUTATIONAL MATERIALS DESIGN ; ENERGY-STORAGE ; 1ST PRINCIPLES ; BATTERIES ; CRYSTAL ; VISUALIZATION ; ELECTROLYTES ; CONDUCTIVITY ; LI7LA3ZR2O12 ; CONSTRAINTS
WOS研究方向	Science & Technology - Other Topics
WOS类目	Multidisciplinary Sciences
语种	英语
出版者	NATURE PUBLISHING GROUP
WOS记录号	WOS:000361460700001
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2374016
专题	物理研究所
通讯作者	Xiao, Ruijuan
作者单位	Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	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[J]. Scientific reports,2015,5:11.
APA	Xiao, Ruijuan,Li, Hong,&Chen, Liquan.(2015).High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory.Scientific reports,5,11.
MLA	Xiao, Ruijuan,et al."High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory".Scientific reports 5(2015):11.

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