Ordering determination of Li2CoSiO4 polymorphs by first-principles calculations

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	Ordering determination of Li2CoSiO4 polymorphs by first-principles calculations
	Li J(黎军) ; Caixia Zhang, Zhenlian Chen, Jun Li ⇑
刊名	Chemical Physics Letters
	2013-08-06
卷号	8 期号:1 页码:115—119
通讯作者	黎军
合作状况	李雨桐
中文摘要	First-principles computations coupled with simulated Xrd are used to investigate Li2CoSiO4 polymorphism with symmetries Pmn21, Pbn21 and P21/n. We find that complex polymorphic structures can be characterized by transition metal ordering, which presents a fingerprint in the Xrd spectra. Li/Co mixing order is determined for bII-Pmn21 polymorph, which provides a structural template to achieve highly stable intercalation cycling. We illustrate that the material properties of Li2CoSiO4 polymorphs depend on cationic orderings, and we offer insights on materials preparation under high pressure and heat. This may help realize new silicate materials using the strategy of solid solutions.
学科主题	材料物理与化学
原文出处	SCI收录
公开日期	2013-12-16
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/9995]
专题	宁波材料技术与工程研究所_宁波所知识产出
推荐引用方式 GB/T 7714	Li J,Caixia Zhang, Zhenlian Chen, Jun Li ⇑. Ordering determination of Li2CoSiO4 polymorphs by first-principles calculations[J]. Chemical Physics Letters,2013,8(1):115—119.
APA	Li J,&Caixia Zhang, Zhenlian Chen, Jun Li ⇑.(2013).Ordering determination of Li2CoSiO4 polymorphs by first-principles calculations.Chemical Physics Letters,8(1),115—119.
MLA	Li J,et al."Ordering determination of Li2CoSiO4 polymorphs by first-principles calculations".Chemical Physics Letters 8.1(2013):115—119.