计算机模拟在不同类型离子电池电极材料中的研究进展

Research Progress of Computer Simulation for Ion Battery Electrode Materials

高能量密度储能装置的锂硫电池和钠离子电池等新型电池体系正在迅速发展。简要概述了锂离子电池、锂硫电池和钠离子电池的正负极材料,着重就第一性原理、分子动力学、蒙特卡罗及有限元方法在电极材料中的研究进展,以及在材料的晶体结构、电子结构、离子的输运过程、材料中的温度和应力分布以及掺杂改性等方面的应用进行了综述,对计算模拟技术在电极材料中的应用前景进行了展望。这些理论研究成果将有助于加深对材料和电池性能之间关系的理解,并对新电池体系材料的设计和研发具有理论指导意义。

Novel battery systems such as lithium-sulfur and sodium-ion batteries have attracted recent attention due to their high-energy density. This review introduced the anode and cathode materials used for lithium-ion batteries, lithium-sulfur batteries and sodium-ion batteries, and represented the applications of computer simulation techniques based on first-principles method, molecular dynamics method, Monte Carlo method and finite element method for electrode materials research (i.e., crystal and electronic structures, transport process of ions, temperature and stress distribution, and doping modification). The simulation results favor to clarify the relationship between materials and battery performance, and provide a theoretical guidance for the design and development of novel battery system materials.