LiCoO2电池正极三维微结构的Monte Carlo重构及特征化

doi:10.3724/SP.J.1077.2013.13119

无机材料学报 ›› 2013, Vol. 28 ›› Issue (11): 1243-1247.DOI: 10.3724/SP.J.1077.2013.13119 CSTR: 32189.14.SP.J.1077.2013.13119

LiCoO₂电池正极三维微结构的Monte Carlo重构及特征化

吴伟¹, 蒋方明¹, 陈治², 汪颖², 赵丰刚², 曾毓群²

(1. 中国科学院广州能源研究所, 先进能源系统实验室, 广州 510640; 2. ATL 东莞新能源公司, 东莞523808)

收稿日期:2013-03-05 修回日期:2013-04-25 出版日期:2013-11-20 网络出版日期:2013-10-18
作者简介:吴伟(1987-), 男, 博士研究生. E-mail: wuwei1@ms.giec.ac.cn
基金资助:
中科院“百人计划”项目

3D Monte Carlo Reconstruction and Characterization of LiCoO₂ Cathode

WU Wei¹, JIANG Fang-Ming¹, CHEN Zhi², WANG Ying², ZHAO Feng-Gang², ZENG Yu-Qun²

(1Laboratory of Advanced Energy Systems, CAS Key Laboratory of Renewable Energy and Gas Hydrate, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou 510640, China; 2 Amperex Technolgy Limited-Dongguan, Dongguan 523808, China)

Received:2013-03-05 Revised:2013-04-25 Published:2013-11-20 Online:2013-10-18
About author:WU Wei. E-mail: wuwei1@ms.giec.ac.cn
Supported by:
One Hundred Talent Program of CAS

摘要/Abstract

摘要： 对复合电极介观微结构采用实验以及数值方法进行重构是开发锂离子电池孔尺度模型的基础和前提。本文采用Monte Carlo方法重构了LiCoO₂电池正极的三维微结构, 重构单元的特征尺寸为纳米量级, 从而得到了明确区分活性材料、固体添加物以及孔相(电解液)的微结构, 随后对重构电极进行了特征化分析, 得到了微结构的连通性、比表面积等特征信息, 并采用D3Q15 LBM模型计算了重构电极的有效热导率、电解液(或固相)的有效传输系数, 电解液或固相的扭曲率。重建电极与实际电极的孔隙率、组分体积分数、相关函数等重要统计特性相一致。LB数值结果说明了有效传输参数与电极微构型的密切相关性。

关键词: 孔尺度模型, 微结构重建, Monte Carlo, 扭曲率, 有效物性, 格子Boltzmann

Abstract: Reconstruction and characterization of the porous composite electrode via experimental and numerical approaches are the basis and prerequisite of pore-scale modeling. The Monte Carlo approach was employed to reconstruct the LiCoO₂ cathode of a Li-ion battery. The reconstructed electrode resolves sub-micrometer microstructure, thus evidently distinguishing the three individual phases: LiCoO₂ as active material, pores (electrolyte), and additives. An extensive characterization was subsequently performed to calculate some important structural parameters and transport properties, including the geometrical connectivity and the specific surface area, etc. Particularly, a self-developed D3Q15 LB (Lattice Boltzmann) model was used to calculate the effective thermal (or electric) conductivity and the effective species diffusivity in electrolyte (or solid) phase, and the tortuosity of an individual phase. The reconstructed 3D microstructure is consistent with the real cathode microstructure concerning several important statistical features including porosity, volume fraction of each phase, and two-point correlation functions etc. LB model predictions indicate that the effective transport coefficients are closely related to the micro-morphology in electrodes.

Key words: pore-scale model, microstructure reconstruction, Monte Carlo, tortuosity, effective physical properties, lattice Boltzmann method

中图分类号:

TQ174

吴伟, 蒋方明, 陈治, 汪颖, 赵丰刚, 曾毓群. LiCoO₂电池正极三维微结构的Monte Carlo重构及特征化[J]. 无机材料学报, 2013, 28(11): 1243-1247.

WU Wei, JIANG Fang-Ming, CHEN Zhi, WANG Ying, ZHAO Feng-Gang, ZENG Yu-Qun. 3D Monte Carlo Reconstruction and Characterization of LiCoO₂ Cathode[J]. Journal of Inorganic Materials, 2013, 28(11): 1243-1247.

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LiCoO₂电池正极三维微结构的Monte Carlo重构及特征化

3D Monte Carlo Reconstruction and Characterization of LiCoO₂ Cathode

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