锂离子电池材料微区结构相场模拟的应用与展望  

Applications and prospects of phase field simulations of local structures in lithium-ion battery materials

作　　者：刘方正 赵姝 尉海军[1,2] Fangzheng Liu;Shu Zhao;Haijun Yu(Institute of Advanced Battery Materials and Devices,Faculty of Materials and Manufacturing,Beijing University of Technology,Beijing 100124,China;Key Laboratory of Advanced Functional Materials,Ministry of Education,Beijing 100124,China)

机构地区：[1]北京工业大学材料与制造学部先进电池材料与器件研究所,北京100124 [2]新型功能材料教育部重点实验室,北京100124

出　　处：《科学通报》2025年第9期1264-1283,共20页Chinese Science Bulletin

基　　金：国家自然科学基金(92263206);国家重点研发计划(2022YFB2404400);青年北京学者(PXM2021_014204_000023)资助。

摘　　要：锂离子电池作为一种重要的能源存储器件,其性能的提升依赖于对材料结构多维度、多尺度特性的深入认识.除了晶体平均结构外,微区结构的功能性和不同微区结构之间的协同作用对电池性能有着深远影响,但仍存在着缺乏准确表征和模拟的挑战.相场模拟作为一种多尺度、灵活性的方法,在揭示微区结构的设计和动态演化方面具有较高的潜力和优势.本文首先综述了微区结构对于锂离子电池材料的重要意义,随后讨论了相场模拟的基本理论基础及电化学相场模型,简要介绍了演化方程及体系自由能密度的构建方式.进一步从锂离子电池材料微区结构失效分析的角度,系统梳理了锂电化学沉积与枝晶生长、相分离与离子扩散、裂纹拓展等方面的相场模拟研究进展.最后,结合电化学相场模拟与锂离子电池的研究进展,阐述了将相场模拟与第一性原理计算等方法结合形成的多尺度模拟手段的重要性,并重点展望了相场方法在锂离子电池材料微区结构设计与演化方面的应用前景.In light of the depletion of fossil fuels and the environmental deterioration caused by excessive fossil fuel consumption,the large-scale utilization of renewable energy and the clean,low-carbon transformation of conventional energy sources have become essential trends for addressing energy security and environmental pollution.Energy storage technology,particularly lithium-ion batteries(LIBs),has emerged as a critical component of renewable energy systems due to its numerous advantages such as high volume and mass energy density,long cycle life,high output voltage,no memory effect,and minimal environmental impact.Over recent decades,LIBs have rapid development and applications,significantly advancing the consumer electronics,electric vehicle,and large-scale energy storage power stations.Despite substantial research and significant improvements in energy density,power performance,and cycle life,the performance of LIBs still falls short of meeting the increasing range demands of electric vehicles and the requirements of energy storage grids.Thus,further enhancements in LIB energy density are necessary.Fundamental improvements in battery performance hinge on the design and optimization of materials,a process that requires a deep understanding of the multi-dimensional and multi-scale characteristics of LIB material structures.The enhancement of lithium-ion battery performance depends on an in-depth understanding of the multi-dimensional and multi-scale characteristics of the material structures.Besides the average structure,the functionality of local structures and the synergistic effects among different local structures profoundly impact battery performances.However,challenges persist in accurately characterizing and simulating these aspects.Phase field simulation,as a multi-scale and versatile method,offers significant potential and advantages in revealing the design and dynamic evolution of local structures.At present,electrochemical phase field simulations mainly focus on the local-structural failure analysis of

关 键 词：锂离子电池 相场模拟 正极材料 微区结构 

分 类 号：TM912[电气工程—电力电子与电力传动]