钽掺杂的锂离子电池结构稳定性与导电性仿真  

Simulation of Structural Stability and Conductivity of Tantalum-doped Lithium Ion Batteries

作　　者：苟琦智 李晓艺 GOU Qizhi;LI Xiaoyi(Automobile Engineer School,Shaanxi Polytechnic Institute,Xianyang,Shaanxi,712000,China)

机构地区：[1]陕西工业职业技术学院汽车工程学院,陕西咸阳712000

出　　处：《小型内燃机与车辆技术》2023年第6期67-71,共5页Small Internal Combustion Engine and Vehicle Technique

基　　金：陕西工业职业技术学院重点项目资助(项目编号:2022YKZD-009)。

摘　　要：开发高结构稳定性与导电性的锂电池是缓解能源与环境危机的有效途径,也是发展下一代锂离子电池的重要方向之一。采用基于密度泛函理论的第一性原理计算方法,并使用VASP软件包处理所有模拟数据。在计算中,采用了投影增强波(PAW)方法和广义梯度近似(GGA)方法结合Perdew-Burke-Ernzerhof(PBE)泛函来研究锂离子电池结构的相关性能。结果表明,掺杂钽可以提高锂离子电池的结构稳定性与导电性。The development of lithium-ion batteries with high structural stability and conductivity is an effective way to alleviate energy and environmental crisis,as well as one of the important directions for the development of the next generation of lithium-ion batteries.This study used the first principles calculation method based on density functional theory,and used the VASP package(Vienna Ab Initio Simulation Package)to handle all simulation data.In the calculation,the projected enhanced wave(PAW)method and generalized gradient approximation(GGA)method combined with Perdew-Burke-Ernzerhof(PBE)method are used to study the related properties of the lithium-ion battery structure.The results show that doping tantalum can improve the structural stability and conductivity of lithium-ion batteries.

关 键 词：第一性原理 锂离子电池 VASP 

分 类 号：TM912[电气工程—电力电子与电力传动]