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Phase-field Simulation of Lithium-ion Diffusion in Solid Electrolyte Interphase

机译:固体电解质间锂离子扩散的相场模拟

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Fracture occurs in silicon-based electrodes due to large volume change during the lithiation/delithiation in lithium-ion batteries. A stable solid electrolyte interphase (SEI) can effectively prevent fractures. However, lithium-ion diffusion inside SEI layer has not been fully understood. In this study, a phase-field model is developed to simulate two-dimensional formation of SEI layer and lithium-ion diffusion inside SEI layer formed on silicon electrode. The details of SEI species are confirmed by XPS experiments reported in the literature. Double-well function is applied to represent the total free energy density considering lithium-ion concentration inside the SEI layer. Simulation results show lithium-ion diffusion coefficients between 298K and 318K are 2.021-2.211(10~(16)) cm~2/s, 7.146-8.038(10~(-13)) cm~2/s, and 1.448-1.585(10~(-15)) cm~2/s for compact, porous, and multilayered SEI layers, respectively. Resistances of the aforementioned SEI layers between 298K and 318K are 1.484-2.609 Ω? cm~2, 4.175-6.372 Ω?cm~2, and 5.171-7.007 Ω?cm~2.
机译:由于锂离子电池中的锂离子/锂电池在锂离子电池中的大容量变化,在硅基电极中发生裂缝。稳定的固体电解质相互作用(SEI)可以有效地防止裂缝。然而,SEI层内的锂离子扩散尚未得到完全理解。在该研究中,开发了一个相场模型以模拟在硅电极上形成的SEI层内的SEI层和锂离子扩散的二维形成。通过文献中报告的XPS实验证实了SEI物种的细节。施加双孔功能以表示考虑SEI层内的锂离子浓度的自由能量密度。仿真结果显示298K和318K之间的锂离子扩散系数为2.021-2.11(10〜(16))cm〜2 / s,7.146-8.038(10〜(-13))cm〜2 / s,和1.448-1.585 (10〜(-15))分别用于紧凑,多孔和多层SEI层的Cm〜2 / s。上述SEI层的电阻在298K和318K之间为1.484-2.609Ω? Cm〜2,4.175-6.372Ω≤cm〜2,和5.171-7.007Ω?cm〜2。

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