Ab initio molecular-dynamics studies on LixMn2O4 as cathode material for lithium secondary batteries

CORC > 物理研究所 > 物理所公开发表论文 > 期刊论文

	Ab initio molecular-dynamics studies on LixMn2O4 as cathode material for lithium secondary batteries
	Ouyang, CY ; Shi, SQ ; Wang, ZX ; Li, H ; Huang, XJ ; Chen, LQ
刊名	EUROPHYSICS LETTERS
	2004
卷号	67 期号:1 页码:28
关键词	DENSITY-FUNCTIONAL THEORY TOTAL-ENERGY CALCULATIONS MONTE-CARLO SIMULATION PLANE-WAVE DIFFUSION METALS
ISSN号	0295-5075
通讯作者	Ouyang, CY: Chinese Acad Sci, Inst Phys, Lab Solid State Ion, POB 603, Beijing 100080, Peoples R China.
中文摘要	Structural and dynamic properties of spinel LiMn2O4 are investigated firstly from ab initio molecular-dynamics (MD) calculations. This method included all the interactions among the ions so that, more reliable results have been obtained comparing with the conventional classical MD simulations. Full MD simulations are performed to study the structural and diffusive properties while selective MD simulations are performed to study the migration energy barrier of Li ions. Results indicate that Li ions tend to take one fcc sub-lattice in the Li0.5Mn2O4 crystal. The migration energy barriers of Li ions from one 8a site to another nearest-neighbor 8a site are about 0.23 and 0.61 eV for LiMn2O4 and Li0.5Mn2O4, respectively.
收录类别	SCI
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/33379]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Ouyang, CY,Shi, SQ,Wang, ZX,et al. Ab initio molecular-dynamics studies on LixMn2O4 as cathode material for lithium secondary batteries[J]. EUROPHYSICS LETTERS,2004,67(1):28.
APA	Ouyang, CY,Shi, SQ,Wang, ZX,Li, H,Huang, XJ,&Chen, LQ.(2004).Ab initio molecular-dynamics studies on LixMn2O4 as cathode material for lithium secondary batteries.EUROPHYSICS LETTERS,67(1),28.
MLA	Ouyang, CY,et al."Ab initio molecular-dynamics studies on LixMn2O4 as cathode material for lithium secondary batteries".EUROPHYSICS LETTERS 67.1(2004):28.