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Structural stability and Li-ion transport property of LiFePO4 under high-pressure
Haini Dong; Hao Guo; Yu He; Jian Gao; Wenze Han; Xia Lu; Shuai Yan; Ke Yang; Heping Li; Dongfeng Chen; Hong Li
Source PublicationSolid State Ionics

LiFePO4 with olivine structure is an intensively investigated cathode material for lithium ion batteries. However, the relationship between lattice parameters and Li-ion transport property has not been concerned previously. In this work, pristine LiFePO4 nanoparticle was synthesized by hydrothermal method. In-situ high-pressure synchrotron X-ray diffraction (XRD), in-situ Raman spectroscopy and first-principles calculations were used to characterize the structure evolution of LiFePO4 from ambient pressure to 21.5 GPa and obtain its equation of state and bulk modulus. Unlike previously reported phase transition of LiFePO4 from olivine structure to β′ phase (symmetry group Cmcm) under high pressure and high temperature, we did not observe any phase transition at pressure below 21.5 GPa. Here, the lattice parameters show an anisotropic decreasing as pressure increases, and Li\\O bonds are much more compressible than Fe\\O and P\\O bonds during compression. The Li+ migration barrier energy of LiFePO4 under pressure was further investigated by first-principles calculations. The barrier energy along [010] and [001] directions increases with applied pressure, and the one-dimensional ionic diffusion property of LiFePO4 remains at the pressure below 28.2 GPa. These findings will enhance our understanding on this important cathode material and provide hints on materials synthesis and modification by high-pressure technology

KeywordLifepo4 High-pressure In-situ Xrd In-situ Raman Spectroscopy Li-ion Transport Property
Document Type期刊论文
Affiliation1.Key Laboratory of High-Temperature and High-Pressure Study of the Earth's Interior, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang, Guizhou 550081, China
2.Center for High Pressure Science and Technology Advanced Research, Shanghai 201203, China
3.China Institute of Atomic Energy, Beijing 102413, China
4.Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
5.College of Energy, Beijing University of Chemical Technology, Beijing 100029, China
6.Shanghai Synchrotron Radiation Facility (SSRF), Shanghai Institute of Applied Physics, Chinese Academy of Science, Shanghai 201800, China
Recommended Citation
GB/T 7714
Haini Dong,Hao Guo,Yu He,et al. Structural stability and Li-ion transport property of LiFePO4 under high-pressure[J]. Solid State Ionics,2017,301:133–137.
APA Haini Dong.,Hao Guo.,Yu He.,Jian Gao.,Wenze Han.,...&Hong Li.(2017).Structural stability and Li-ion transport property of LiFePO4 under high-pressure.Solid State Ionics,301,133–137.
MLA Haini Dong,et al."Structural stability and Li-ion transport property of LiFePO4 under high-pressure".Solid State Ionics 301(2017):133–137.
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