First-principles study of Li ion diffusion in LiFePO4

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	First-principles study of Li ion diffusion in LiFePO4
	Ouyang, CY ; Shi, SQ ; Wang, ZX ; Huang, XJ ; Chen, LQ
刊名	PHYSICAL REVIEW B
	2004
卷号	69 期号:10
关键词	TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET MOLECULAR-DYNAMICS AB-INITIO PLANE-WAVE LITHIUM METALS PHASE
ISSN号	1098-0121
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	The diffusion mechanism of Li ions in the olivine LiFePO4 is investigated from first-principles calculations. The energy barriers for possible spatial hopping pathways are calculated with the adiabatic trajectory method. The calculations show that the energy barriers running along the c axis are about 0.6, 1.2, and 1.5 eV for LiFePO4, FePO4, and Li0.5FePO4, respectively. However, the other migration pathways have much higher energy barriers resulting in very low probability of Li-ion migration. This means that the diffusion in LiFePO4 is one dimensional. The one-dimensional diffusion behavior has also been shown with full ab initio molecular dynamics simulation, through which the diffusion behavior is directly observed.
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/311004/38250]
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. First-principles study of Li ion diffusion in LiFePO4[J]. PHYSICAL REVIEW B,2004,69(10).
APA	Ouyang, CY,Shi, SQ,Wang, ZX,Huang, XJ,&Chen, LQ.(2004).First-principles study of Li ion diffusion in LiFePO4.PHYSICAL REVIEW B,69(10).
MLA	Ouyang, CY,et al."First-principles study of Li ion diffusion in LiFePO4".PHYSICAL REVIEW B 69.10(2004).