Quantitative description on structure-property relationships of Li-ion battery materials for high-throughput computations

CORC > 上海硅酸盐研究所 > 中国科学院上海硅酸盐研究所 > 高性能陶瓷和超微结构国家重点实验室 > 期刊论文

	Quantitative description on structure-property relationships of Li-ion battery materials for high-throughput computations
	Wang, Youwei 1; Zhang, Wenqing 1,3; Chen, Lidong 1; Shi, Siqi 2,3; Liu, Jianjun 1
刊名	SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS
	2017
卷号	18 期号:1
关键词	Li-ion battery materials high throughput screening quantitative description structure-property
英文摘要	Li-ion batteries are a key technology for addressing the global challenge of clean renewable energy and environment pollution. Their contemporary applications, for portable electronic devices, electric vehicles, and large-scale power grids, stimulate the development of high-performance battery materials with high energy density, high power, good safety, and long lifetime. High-throughput calculations provide a practical strategy to discover new battery materials and optimize currently known material performances. Most cathode materials screened by the previous high-throughput calculations cannot meet the requirement of practical applications because only capacity, voltage and volume change of bulk were considered. It is important to include more structure-property relationships, such as point defects, surface and interface, doping and metal-mixture and nanosize effects, in high-throughput calculations. In this review, we established quantitative description of structure-property relationships in Li-ion battery materials by the intrinsic bulk parameters, which can be applied in future high-throughput calculations to screen Li-ion battery materials. Based on these parameterized structure-property relationships, a possible high-throughput computational screening flow path is proposed to obtain high-performance battery materials. In this review, we discuss some quantitative descriptions of structure-property relationships by the intrinsic bulk parameters, which can be applied in the future high-throughput computational screening to obtain high-performance Li-ion battery materials.
WOS标题词	Science & Technology ; Technology
类目[WOS]	Materials Science, Multidisciplinary
研究领域[WOS]	Materials Science
关键词[WOS]	RECHARGEABLE LITHIUM BATTERIES ; OLIVINE-PHOSPHATE NANOCRYSTALS ; SOLID-ELECTROLYTE INTERPHASE ; DENSITY-FUNCTIONAL THEORY ; AB-INITIO CALCULATIONS ; CATHODE MATERIALS ; 1ST PRINCIPLES ; HIGH-VOLTAGE ; ELECTROCHEMICAL-BEHAVIOR ; NANOSTRUCTURED MATERIALS
收录类别	SCI
语种	英语
WOS记录号	WOS:000395256300001
内容类型	期刊论文
源URL	[http://ir.sic.ac.cn/handle/331005/23580]
专题	上海硅酸盐研究所_高性能陶瓷和超微结构国家重点实验室_期刊论文
作者单位	1.Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai, Peoples R China 2.Shanghai Univ, Sch Mat Sci & Engn, Shanghai, Peoples R China 3.Shanghai Univ, Mat Genome Inst, Shanghai, Peoples R China
推荐引用方式 GB/T 7714	Wang, Youwei,Zhang, Wenqing,Chen, Lidong,et al. Quantitative description on structure-property relationships of Li-ion battery materials for high-throughput computations[J]. SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS,2017,18(1).
APA	Wang, Youwei,Zhang, Wenqing,Chen, Lidong,Shi, Siqi,&Liu, Jianjun.(2017).Quantitative description on structure-property relationships of Li-ion battery materials for high-throughput computations.SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS,18(1).
MLA	Wang, Youwei,et al."Quantitative description on structure-property relationships of Li-ion battery materials for high-throughput computations".SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS 18.1(2017).