<i>Ab initio</i>study of anisotropic mechanical properties of LiCoO2 during lithium intercalation and deintercalation process

Wu, Linmin; Zhang, Jing

doi:10.1063/1.4937409

Cited by 62 publications

(38 citation statements)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[13], the electrolyte was modeled as a compliance gel, which has a much lower Young's modulus than LiCoO2 [26].…”

Section: Mechanicsmentioning

confidence: 99%

Three-Dimensional Finite Element Study on Li Diffusion Induced Stress in FIB-SEM Reconstructed LiCoO2 Half Cell

Wen

2016

Electrochimica Acta

Self Cite

View full text Add to dashboard Cite

In this study, the diffusion induced stress of LiCoO2 half cell with a realistic 3D microstructure has been studied using finite element method. The electrochemical properties under various C rates were studied. The discharged curves under various C rates were simulated. Results show that the potential drops significantly with the increase of C rates. The lithium ion concentration distribution under high discharging rates shows strong inhomogeneity. At high C rates, the small LiCoO2 particles near the separator have higher lithium ion concentration because of the shorter lithium migration and diffusion paths. The diffusion induced stress inside LiCoO2 particles was calculated coupled with lithium diffusion. The results show that the stress near the concave and convex regions is the highest. The neck regions of the connected particles will break first and form several isolated particles. For isolated particles, cracks are more likely to form on the surface rather than inside the particle. Failure may occur in large grains ahead of small grains.

show abstract

“…[13], the electrolyte was modeled as a compliance gel, which has a much lower Young's modulus than LiCoO2 [26].…”

Section: Mechanicsmentioning

confidence: 99%

Three-Dimensional Finite Element Study on Li Diffusion Induced Stress in FIB-SEM Reconstructed LiCoO2 Half Cell

Wen

2016

Electrochimica Acta

Self Cite

View full text Add to dashboard Cite

show abstract

“…Many studies have been done to study the stress generation to prevent the mechanical failures of LIBs [9,[12][13][14][15][16]. Zhang et al [14,15] studied the diffusion induced stresses in LiMn2O4 under galvanostatic and potentiodynamic conditions using ellipsoid shaped particle model.…”

Section: Introductionmentioning

confidence: 99%

Three-dimensional finite element study on stress generation in synchrotron X-ray tomography reconstructed nickel-manganese-cobalt based half cell

Wu¹,

Xiao²,

Wen³

et al. 2016

Journal of Power Sources

Self Cite

View full text Add to dashboard Cite

In this study, the stress generation caused by phase transitions and lithium intercalation of nickel-manganese-cobalt (NMC) based half cell with realistic 3D microstructures has been studied using finite element method. The electrochemical properties and discharged curves under various C rates are studied. The potential drops significantly with the increase of C rates. During the discharge process, for particles isolated from the conductive channels, several particles with no lithium ion intercalation are observed. For particles in the electrochemical network, the lithium ion Moreover, stresses inside the particles increase dramatically when considering phase transitions.The phase transitions introduce an abrupt volume change and generate the strain mismatch, causing the stresses increase.

show abstract

“…This allows the hybridization of oxygen p orbitals with cobalt d orbitals. [66][67][68][69][70] On the other hand, values above the Fermi energy represent the conduction band (CB) in the range of 1.5 to 2.5 eV, with a hybridization more accentuated for the oxygen p orbitals and cobalt d orbitals, with predominance of the latter.The contribution of the lithium orbital in the density of Synthesis and Characterization of LiCoO 2 from Different Precursors by Sol-Gel Method J. Braz. Chem.…”

mentioning

confidence: 99%

Synthesis and Characterization of LiCoO2 from Different Precursors by Sol‑Gel Method

Freitas

Siqueira

Costa

et al. 2017

J. Braz. Chem. Soc.

View full text Add to dashboard Cite

Lithium cobalt oxide, LiCoO 2 , widely used as cathode in lithium ion batteries was synthesized and their structural and electronic properties investigated. The crystalline powders were prepared by the sol-gel method with four complexing agents: citric acid, glycine, starch and gelatin. These syntheses were compared with the blank test (without complexing agent). The X-ray diffraction and vibrational spectroscopy allowed the identification of the rhombohedral phase LiCoO 2 ( ) as the only or principal crystalline component in all samples. A small fraction of a second phase of cubic spinel Co 3 O 4 was observed in the samples of starch, gelatin and the blank test. The Rietveld refinements showed small structural variations, indicating reduced influence of the complexing agents on the synthesis. The theoretical HOMO-LUMO (highest occupied molecular orbital-lowest unoccupied molecular orbital) gap values are in agreement to those estimated by diffuse reflectance spectroscopy (DRS). The scanning electron microscopy (SEM) showed morphological pattern regardless of the complexing agent used, showing an alternative method.Keywords: LiCoO 2 , sol-gel method, XRD, Rietveld refinement, lithium ion batteries, DFT IntroductionLithium cobalt oxide, LiCoO 2 , has been the focus of many studies regarding their structural and electronic properties. [1][2][3][4][5][6][7][8] This system has interesting electrochemical features that allows a wide use as cathodes of lithium ion batteries. 2,4 The investigation of the structural aspects of the material is a crucial issue to better understand the electrochemical properties of the LiCoO 2 compound. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17] For example, the nature of the crystal, its size and shape, are directly related with its electrochemical characteristics. 2 The LiCoO 2 synthesized at low temperatures (LT), below 500 °C, presents a cubic spinel structure ( ), while the synthesis at high temperatures (HT) (above 500 °C), generates the rhombohedral structure with stratified layers ( ). Therefore, several authors usually classify these structures as LT-LiCoO 2 and HT-LiCoO 2 , respectively . 1,2,7,8,[18][19][20][21][22][23][24] The rhombohedral phase is characterized by a structure with alternating layers of cobalt and lithium cations intercalated with oxygen anions. 22 The lithium and cobalt(III) ions are arranged in intercalated layers (Figure 1a). The cobalt(III) ion is located at the octahedral sites, forming a strong bond with the neighboring oxygen anion to constitute the Co−O layers (Figure 1b). Finally, the lithium layers are intercalated between the CoO 2 plans. 1,3,4 The octahedral sites of these layers are occupied by lithium and cobalt(III) ions alternately that forms a sequential stacking with oxygen ion layers in a close packing of the ABCABC type ( Figure 1c). 4,5 This specific stacking arrangement leads to an environment equivalent for all ions, allowing the maximum charge delocalization and the minimal system energy. 1,3,4 The degree of crystal orde...

show abstract

Ab initiostudy of anisotropic mechanical properties of LiCoO2 during lithium intercalation and deintercalation process

Cited by 62 publications

References 40 publications

Three-Dimensional Finite Element Study on Li Diffusion Induced Stress in FIB-SEM Reconstructed LiCoO2 Half Cell

Three-Dimensional Finite Element Study on Li Diffusion Induced Stress in FIB-SEM Reconstructed LiCoO2 Half Cell

Three-dimensional finite element study on stress generation in synchrotron X-ray tomography reconstructed nickel-manganese-cobalt based half cell

Synthesis and Characterization of LiCoO2 from Different Precursors by Sol‑Gel Method

Contact Info

Product

Resources

About