相场模型及其在电化学储能材料中的应用

Phase-field model and its application in electrochemical energy storage materials

随着计算机技术的快速发展,计算研究在探究材料体系微结构演化方面展示出巨大的优势.作为材料动力学的一种计算研究方法,相场模型不仅可以避免复杂的界面追踪,而且便于处理各类外场因素,因而受到广泛关注.藉此本文介绍了相场模型的理论框架以及目前主流的多元多相系相场模型:Carter模型, Steinbach模型和Chen模型,并从相场变量的解释、耦合热力学数据库的方式、体系自由能密度的构建方式以及演化方程等方面对上述三个模型进行了系统地概括和比较.进一步,聚焦于相场模型在各向异性输运和相分离、弹性和塑性变形、裂纹扩展和断裂、枝晶生长机制等方面的应用,系统展示了相场模型在描述电化学储能材料微结构演化以及改进其性能方面的巨大潜力.最后,从相场模型的理论改进和应用拓展两个方面,讨论并展望了电化学储能材料相场模拟的未来发展方向和亟待解决的关键问题.

With the rapid progress of computer technology,computational research exhibits significant advantages in investigating microstructure evolution of material systems.As a computational research method of material dynamics,increasing attention has been paid to the phase-field model because of its avoidance of complicated interface tracking and convenience of dealing with applied fields.Theoretical framework of the phase-field model and three current phase-field models for multicomponent multiphase systems(the Carter,Steinbach,and Chen models)are introduced and reviewed in terms of interpretation of phase-field variables,way of coupling thermodynamic database,way of constructing the free energy density,and evolution equations.This review only focuses on the application of the phase-field model in electrochemical energy storage materials,and introduces its existing phase-field simulation results,which demonstrates that the phase-field model has tremendous potential in describing the microstructure evolution(anisotropic transport and phase separation,elastic and plastic deformation,crack propagation and fracture,dendrite growth,etc)and improving the performance of electrochemical energy storage materials.Finally,from two aspects of improving phase-field theory and extending application,future development trend and problems to be solved of phase-field simulations in electrochemical energy storage materials are discussed and looked ahead.