材料科学与工程学报2025，Vol.43Issue(1)：16-22,7.DOI:10.14136/j.cnki.issn1673-2812.2025.01.003
Sb掺杂对Li7La3Zr2O12固体电解质离子电导率和稳定性影响的第一性原理
Effects of Sb Doping on the Ionic Conductivity and Stability of Li7La3Zr2O12 Solid Electrolyte:A First-principles Investigation
摘要
Abstract
The garnet-based solid-state electrolyte Li7La3Zr2O12 is one of the most promising electrolyte materials for realizing the key technology of all-solid-state lithium-ion batteries.In this paper,the effect of Sb doping on the ionic conductivity and stability of Li7La3Zr2O12 electrolyte material is investigated using a first-principles approach.The calculated results show that the addition of Sb can stabilize the cubic phase structure of Li7La3Zr2O12,and the doping of a small amount of Sb elements introduces a certain number of Li vacancies in the structure,forming a uniform diffusion network.With further elevation of the doping content,the generation of excessive Li vacancies in the crystal cell weakens the inter-ion interactions,resulting in a small number of local structural distortions and migration path blockage,which leads to a decrease in the ionic conductivity.The Li52La24Zr12Sb4O96 compounds have the largest ionic conductivities in the studied system(σ300k=10.776 mS·cm-1).The first-principles calculations have deepened the understanding of the lithium diffusion mechanism in Sb-doped Li7La3Zr2O12 electrolyte materials.关键词
固体电解质/密度泛函理论/分子动力学/离子电导率Key words
Solid electrolytes/Density functional theory/ab initio molecular dynamics/Ionic conductivity分类
动力与电气工程引用本文复制引用
曹星,倪磊,段理,傅茂森,钟宏..Sb掺杂对Li7La3Zr2O12固体电解质离子电导率和稳定性影响的第一性原理[J].材料科学与工程学报,2025,43(1):16-22,7.基金项目
西北工业大学凝固技术国家重点实验室开放课题(SKLSP202416) （SKLSP202416）
