Electrochemical-mechanical Simulation of Ternary Cathode Materials with Core-shell Structure for Lithium-ion Batteries

doi:10.7503/cjcu20240259

Abstract

Abstract:

Ternary cathode material LiNi _x Co _y Mn _z O₂（NCM） with a core-shell structure is one of the key materials for the development of lithium-ion batteries with high specific capacity and long term cycle stability. However， stress-induced mechanical failure is one of the main factors that would lead to the capacity decay of such types of electrode materials. In order to better understand the stress distribution and evolution in the core-shell structural cathode during the electrochemical reaction process， a three-dimensional multiphysics lithium-ion battery model for electrochemistry-mechanics coupling was constructed in this paper. The distribution and evolution of Li⁺ concentration， strain and stress in the core-shell cathode during the discharge process were first obtained through the model， and then the effects of various discharge rates， shell thicknesses， and core radiuses on the strain-stress at the end of the discharge were investigated. The results show that stresses at the centre of the particle and the core-shell interface rapidly reach their maximum at the beginning of the discharge， and then undergo a gradual decreasing process with the prolonged diffusion process of Li⁺. The binder and neighboring particles have significant effects on the stress distribution in this cathode. Decreasing the discharge rate and core radius， as well as increasing the shell thickness， can reduce the stress in the cathode. The obtained conclusions can provide a reference for the design and optimization of core-shell cathode structures as well as discharge strategies for lithium-ion batteries.

Key words: Lithium-ion battery, Core-shell structure, Finite element, Electrochemistry, Diffusion stress

CLC Number:

O646.54

TrendMD:

GOU Lei, YANG Zheqi, YU Jinhua, FAN Xiaoyong, LI Donglin, LI Hui. Electrochemical-mechanical Simulation of Ternary Cathode Materials with Core-shell Structure for Lithium-ion Batteries[J]. Chem. J. Chinese Universities, 2024, 45(9): 20240259.

Figures/Tables 12

Table 1 Summary of parameters used in the model

Particle radius， r_p	r_c+a_s	Modulus of Al₂O₃， E_Al2O3^［23］	140 GPa
Transfer coefficient， α_aα_c^［20］	0.5	Modulus of binder， E_bin^［24］	5 GPa
Maximum Li⁺ concentration of NCM811， C $s, m a x N C M$ ^［21］	37825 mol/m³	Poisson's ratio of NCM， υ_NCM^［21］	0.25
Diffusion coefficient of NCM811， D_NCM^［21］	4×10^-14 m²/s	Poisson's ratio of Al₂O₃， υ_Al2O3^［23］	0.2
Diffusion coefficient of Al₂O₃， D_Al2O3^［22］	1.1×10^-14 m²/s	Poisson's ratio of binder， υ_bin^［24］	0.3
Modulus of NCM， E_NCM^［21］	194.4 GPa

Table 1 Summary of parameters used in the model

Particle radius， r_p	r_c+a_s	Modulus of Al₂O₃， E_Al2O3^［23］	140 GPa
Transfer coefficient， α_aα_c^［20］	0.5	Modulus of binder， E_bin^［24］	5 GPa
Maximum Li⁺ concentration of NCM811， C $s, m a x N C M$ ^［21］	37825 mol/m³	Poisson's ratio of NCM， υ_NCM^［21］	0.25
Diffusion coefficient of NCM811， D_NCM^［21］	4×10^-14 m²/s	Poisson's ratio of Al₂O₃， υ_Al2O3^［23］	0.2
Diffusion coefficient of Al₂O₃， D_Al2O3^［22］	1.1×10^-14 m²/s	Poisson's ratio of binder， υ_bin^［24］	0.3
Modulus of NCM， E_NCM^［21］	194.4 GPa

Table 2 Parameters used for parametric studies

Discharging rate， C	0.1C， 0.5C， 1.0C	Core radius， r_c	8 μm， 9 μm， 10 μm
Shell thickness， a_s	10 nm， 20 nm， 50 nm

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