第一性原理计算在固态电解质研究中的应用

Analysis of Solid Electrolyte via First-Principles Calculation

锂离子电池具有比能量高、工作电压高、循环寿命长、工作温度范围宽等优点,是目前使用最广泛的移动能源存储装置。使用固态陶瓷材料替换传统的液态有机电解质可以提高锂电池的安全性能。对固态电解质材料进行设计与研究,有助于推动全固态锂电池技术的发展。应用第一性原理计算可以方便地获知材料的微观晶体结构、基态能量、物理化学性质等信息,在固态电解质材料研究领域获得了广泛的应用。对第一性原理计算模拟在锂离子电导率、材料热力学稳定性、动力学稳定性、电化学稳定性方面的应用进行了介绍,对计算模拟今后的重点突破方向做了展望。

Lithium-ion batteries have some advantages like high specific energy,high working voltage,long cycle life and wide operating temperature range,and become one of the most widely used mobile energy storage devices.The safety performance of lithium batteries could be improved via replacing conventional liquid organic electrolyte with solid-state ceramic material.The development of all-solid-state lithium battery technique is related to the design and investigation of solid-state electrolyte materials.First-principles calculation based on the density functional theory could obtain the information of solid-state electrolyte,i.e.,crystal structure,ground state energy,and chemical properties,in the field of all-solid-state lithium battery.This review represented recent development and application on the first-principles simulation in lithium ion conductivity,thermodynamic stability,dynamic stability and electrochemical stability,and gave the future research aspects.