First principles study of the elastic properties of Li2MnSiO4-ySy

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	First principles study of the elastic properties of Li2MnSiO4-ySy
	L.; Li Zhu, L.; Cheng, T. M.; Xu, D. S.
	2015
发表期刊	Journal of Materials Chemistry A
ISSN	2050-7488
卷号	3 期号:10 页码:5449-5456
摘要	First principles calculations were performed to investigate the elastic properties of Li2MnSiO4-ySy (y = 0, 0.5, 1, 2, 4) with the aim of improving the structural stability of silicate materials during charge/discharge cycles. Computational results show that the material ductility has been overall improved by sulfur substitution for oxygen. In particular, the Pugh ratios B/G of MnSiO3S and MnSiO2S2 are 1.97 and 2.79, respectively, significantly larger than the critical value 1.75 that separates ductile and brittle materials. In this sense, the ductile-brittle transition during delithiation can be suppressed and the reversible deinsertion of two Li ions per formula unit would be achieved in Li2MnSiO4-ySy. This study provides an alternative way for improving the electrochemical performance of silicate materials.
部门归属	[zhu, lin ; li, lin] northeastern univ, coll sci, shenyang 110819, peoples r china. [cheng, taimin] shenyang univ chem technol, dept math & phys, shenyang 110142, peoples r china. [xu, dongsheng] chinese acad sci, inst met res, shenyang 110016, peoples r china. ; zhu, l (reprint author), northeastern univ, coll sci, shenyang 110819, peoples r china. ; ririn@sohu.com
关键词	Total-energy Calculations Lithium-ion Batteries Wave Basis-set Cathode Materials Plane-wave Electrochemical Performance Dft Calculations Li2fesio4 Li Stability
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/74044
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L.,Li Zhu, L.,Cheng, T. M.,et al. First principles study of the elastic properties of Li2MnSiO4-ySy[J]. Journal of Materials Chemistry A,2015,3(10):5449-5456.
APA	L.,Li Zhu, L.,Cheng, T. M.,&Xu, D. S..(2015).First principles study of the elastic properties of Li2MnSiO4-ySy.Journal of Materials Chemistry A,3(10),5449-5456.
MLA	L.,et al."First principles study of the elastic properties of Li2MnSiO4-ySy".Journal of Materials Chemistry A 3.10(2015):5449-5456.