Simulation of the Electrochemistry Process with the Coupling of Multiple Physical Fields for All-solid-state Lithium Batteries

doi:10.7503/cjcu20200451

Abstract

Abstract:

The finite element simulation of lithium phosphorus oxynitride（LiPON）-based all-solid-state lithium batteries is performed based on COMSOL Multiphysics which is a Multiphysics simulation platform. Utilizing the interfaces of tertiary current distribution， dilute substance transfer， solid heat transfer and solid mechanics， the coupling of multiple physical fields in the solid-state battery system is realized. At the same time， the electrochemical performance simulation for the all-solid-state lithium battery itself under given physical parameters is also completed. In this model， the thermal management and stress distribution of the battery during operation are effectively calculated. The deposition data on the lithium anode surface was used to analyze the possible causes of lithium dendrite growth. The results showed that the capacity decay of an all-solid lithium batteries and the safety management out of control such as dendrite growth are not just the result of single factor control. The system’s concentration gradient， pre-stress distribution of stress， the speed-control step of heat and mass transfer processes and volume change during the charge and discharge process will all have different effects on battery performance and safety management.

Key words: Solid lithium battery, Finite element method, Multiple physical fields coupling, Thermal field, Stress field

CLC Number:

O646.54

TrendMD:

SUN Zhetao, HE Yingjie, CHEN Shaojie, NIE Lu, HUANG Yuanqi, LIU Wei. Simulation of the Electrochemistry Process with the Coupling of Multiple Physical Fields for All-solid-state Lithium Batteries[J]. Chem. J. Chinese Universities, 2021, 42(5): 1598.

Figures/Tables 14

Ion conductivity, σ_p/(mS·cm^-1)	1.13
Diffusion ecoefficiency, D_pos/(m²·s^-1)	5×10^-13
Mass density, ρ_LCO/(kg·m^-3)	4678
Reference concentration, c_E_{eq, ref}/(mol·m^-3)	56250
State of charge, soc	c/c_E_{eq, ref}
Maximum state of charge, soc_max	1
Minimum state of charge, soc_min	0.43
Maximum Li ion activity, c_Li,max/(mol·m^-3)	23300
Charge transfer coefficient, α_pos	0.6
Rate constant, k_pos/(mol·m^-2·s^-1)	5.1×10^-4
Thermal conductivity, κ_LCO/(W·m^-2·K)	1.85
Heat capacity, C_p,LCO/(J·kg^-1·K^-1)	1172.8
Emissivity, ε_LCO	0.5

Mass density, ρ_Li/(kg·m^-3)	5349
Charge transfer coefficient, α_neg	0.5
Rate constant, k_neg/(mol·m^-2·s^-1)	0.01
Emissivity, ε_Li	0.2

Dissociation rate constant, k_d/s^-1	2.1372×10^-5
Recombination reaction rate, k_r/(m³·s^-1·mol^-1)	9×10^-9
Fraction of free Li ions in equilibrium, δ	0.18
Diffusion coefficient for Li ions, D_Li/(m²·s^-1)	9×10^-16
Diffusion coefficient for n, D_n/(m²·s^-1)	5.1×10^-15
Total concentration of Li ions, $c L i +, 0$ /(mol·m^-3)	60100
Initial Li ion electrolyte concentration, $c L i +, i n i t$ /(mol·m^-3)	10818
Thermal conductivity, κ_LiPON/(W·m^-2·K)	20
Heat capacity, C_p,LiPON/(J·kg^-1·K^-1)	700
Mass density, ρ_LiPON/(kg·m^-3)	2.2×10³

Dissociation rate constant, k_d/s^-1	2.1372×10^-5
Recombination reaction rate, k_r/(m³·s^-1·mol^-1)	9×10^-9
Fraction of free Li ions in equilibrium, δ	0.18
Diffusion coefficient for Li ions, D_Li/(m²·s^-1)	9×10^-16
Diffusion coefficient for n, D_n/(m²·s^-1)	5.1×10^-15
Total concentration of Li ions, $c L i +, 0$ /(mol·m^-3)	60100
Initial Li ion electrolyte concentration, $c L i +, i n i t$ /(mol·m^-3)	10818
Thermal conductivity, κ_LiPON/(W·m^-2·K)	20
Heat capacity, C_p,LiPON/(J·kg^-1·K^-1)	700
Mass density, ρ_LiPON/(kg·m^-3)	2.2×10³

C?rate	1.6C	3.2C	6.4C	12.8C	25.6C	51.2C
Final temperature/K	323.88	324.03	324.26	324.46	324.43	323.63

C?rate	0.01C	0.02C	0.05C	0.1C
Final temperature/K	300.14	296.75	294.75	294.11

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