Modeling internal short circuit and thermal runaway triggers in single-layer lithium-ion battery cells

doi:10.19799/j.cnki.2095-4239.2024.0396

Abstract

Abstract:

Internal short circuits (ISC) present significant challenges in lithium-ion batteries, underscoring the need for accurate simulation models to understand battery failure mechanisms. This study examines NCM/graphite batteries and develops a three-dimensional single-cell ISC model that includes exothermic side reactions with thermal runaway. By utilizing electrochemical-thermal coupling, the study investigates the triggers of thermal runaway and the progression of ISC-induced thermal runaway. Initially, the heat generation and reaction rates of four exothermic side reactions are calculated using the Arrhenius equation. The results indicate that the highest heat is produced by reactions between the negative electrode and the electrolyte. Additionally, an analysis of the thermal runaway triggering characteristics of four typical ISC forms within a single cell reveals that an internal short circuit involving an aluminum anode poses the greatest danger. The resistance value of the short circuit is positively correlated with the time it takes for thermal runaway to be triggered. Additionally, the area of the high-temperature hotspot at the critical short-circuit resistance is determined to be 30 mm². This simulation identifies the critical short-circuit resistance values for four different ISC forms and reveals the internal lithium-ion concentration and temperature distribution when thermal runaway is triggered. These findings offer valuable theoretical insights for investigating ISC failure mechanisms and designing safe lithium-ion batteries.

Key words: lithium-ion battery, single-layer cell, internal short circuit model, thermal runaway trigger

CLC Number:

U 467.1

Yajun QIAO, Yimao REN, Zijian TAN, Huirou ZHANG, Weixiong WU. Modeling internal short circuit and thermal runaway triggers in single-layer lithium-ion battery cells[J]. Energy Storage Science and Technology, 2024, 13(10): 3491-3503.

Figures/Tables 18

Fig. 1

Table 1

Table 2

Fig. 2

Table 3

Table 4

Model control equation"

方程描述	控制方程
固相电势	$- σ s e f f ∂ ϕ s ∂ x = i s$	(2)
电子的迁移过程	$- ∂ i s ∂ x = σ s e f f ∂ 2 ϕ s ∂ x 2 = a F j L i$	(3)
液相电势	$∂ ∂ x σ e e f f ∂ ϕ e ∂ x = - a F j L i + 2 R T 1 - t + 0 F ∂ ∂ x σ e e f f ∂ l n c e ∂ x$	(4)
固相锂离子分布	$∂ c s ∂ t = 1 r 2 ∂ ∂ r D s r 2 ∂ c s ∂ r$	(5)
液相锂离子浓度	$ε e ∂ c e ∂ t = ∂ ∂ x D e e f f ∂ c e ∂ x + 1 - t + 0 a j L i$	(6)
界面电化学反应过程	$j L i = i 0 e x p α n F R T η s - e x p α p F R T η s$	(7)
过电位	$η s = ϕ s - ϕ e - U - j F R S E I$	(8)
热平衡	$ρ c p ∂ T ∂ t = λ x ∂ 2 T ∂ x 2 + λ y ∂ 2 T ∂ y 2 + λ z ∂ 2 T ∂ z 2 + Q t o t a l$	(9)
可逆热	$Q r e v = F a j T ∂ U ∂ T$	(10)
不可逆热	$Q i r r v = F a j ϕ s - ϕ e - U$	(11)
欧姆热	$Q o h m = σ s e f f ∂ ϕ s ∂ x 2 + σ e e f f ∂ ϕ e ∂ x 2 + 2 R T σ e e f f F 1 - t + 0 ∂ l n c e ∂ x ∂ ϕ e ∂ x$	(12)
对流换热	$- λ ∂ T ∂ n = h T s u r f - T ∞$	(13)
放热副反应热	$Q e x = ∑ H i W i R i$	(14)
SEI膜分解反应	$R S E I T, c S E I = - d c S E I d t = A S E I e x p - E S E I R T c S E I, T > 363.15 K$	(15)
负极与电解液反应	$R n e T, c n e = - d c n e d t = A n e e x p - t S E I t S E I 0 e x p - E n e R T c n e, T > 393.15 K$	(16)
正极与电解液反应	$R p e (T, c a) = d c a d t = A p e e x p - E p e R T c a 1 - c a, T > 443.15 K$	(17)
电解液分解反应	$R e l e T, c e l e = - d c e l e d t = A e l e e x p - E e l e R T c e l e, T > 473.15 K$	(18)

Table 4

Fig. 3

Fig. 4

Fig. 5

Fig. 6

Fig. 7

Fig. 8

Fig. 9

Fig. 10

Fig. 11

Fig. 12

Fig. 13

Fig. 14

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参数	数值
内短路半径R₀/mm	1.2
热导率k/[W/(m·K)]	85
比热容c_p /[J/(kg·K)]	3500
密度ρ/(kg/m³)	535
短路电阻r_short/Ω	5

参数	铜	负极	隔膜	正极	铝
密度ρ/(kg/m³)	8960	1200	525	2860	2770
比热容c_p /[W/(m·K)]	385	1437.4	2050	1150	897
热导率k/[J/(kg·K)]	395	0.4	0.5	0.4	240
最大锂浓度c_{s_max}/(mol/m³)	—	31507	—	49000	—
初始电解质盐浓度c_e,0/(mol/m³)	—	2000	2000	2000	—
电荷转移系数α_a，α_c	—	0.5,0.5	—	0.5,0.5	—
固相锂扩散率D_s/(m²/s)	—	3.9×10^-14	—	1×10^-13	—
电解质扩散率D_e/(m²/s)	—	1.5×10^-11	1.5×10^-11	1.5×10^-11	—
电极固相体积分数ε_s	—	0.471	—	0.297	—
电解质相体积分数ε_e	—	0.357	—	0.444	—
电极颗粒半径r_s/μm	—	14.75	—	10	—
扭曲布鲁格曼系数Brugl	—	2.5	2.15	2.98	—
法拉第常数F/(c/mol)	96485	—	—	—	—
摩尔气体常数R/[J/(mol·K)]	8.314	—	—	—	—
参考温度T_ref/K	273.15	—	—	—	—
固液界面电阻R_SEI/(Ω·m²)	—	0.001	—	0.001	—
比表面积a/m^-1	—	3ε_s/r_s	—	3ε_s/r_s	—
有效电解质扩散率D_e^eff/(m²/s)	—	ε_e^1.5D_e	D_e	ε_e^1.5D_e	—
固相电导率σ_s/(S/m)	5.998×10⁷	100	—	3.8	3.774×10⁷
液相电导率σ_e/(S/m)	—	—	σ_e=f(c_e,T)^[39]	—	—
有效固相电导率σ_s^eff/(S/m)	—	ε_s^1.5σ_s	σ_s	ε_s^1.5σ_s	—
有效液相电导率σ_e^eff/(S/m)	—	ε_e^1.5σ_e	σ_e	ε_e^1.5σ_e	—

参数	SEI膜分解	负极与电解液反应	正极与电解液反应	电解液分解反应
放热量H/(J/kg)	2.57×10⁵	1.71×10⁶	3.14×10⁵	1.55×10⁵
物质含量W/(kg/m³)	413	413	1300	500
频率因子A/s^-1	1.67×10¹⁵	2.5×10¹³	6.67×10¹³	5.14×10²
活性能E/(J/mol)	1.35×10⁵	1.35×10⁵	1.40×10⁵	2.74×10⁵
初始归一化浓度值c	0.15	0.75	0.04	1
初始无量纲SEI膜厚度值t_SEI0	0.033	—	—	—

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