Structural Behavior Of Garnet-Type Li7La3Zr2O12 Solid Electrolyte Material: A Classical Molecular Dynamics Study

Author:

Ledwaba R S,Ngoepe P E

Abstract

Abstract The cubic garnet-type Li7La3Zr2O12 is an eminent candidate for next-generation solid state battery technology due to its thermal stability and high ionic conductivity. As such, its operation mechanisms need to be thoroughly understood, particularly focusing on the structural instability challenge reported to occur at lower temperatures. Herein, the statistical sampling capability of molecular dynamics simulations is employed during the investigation of fundamental structural, kinetic and thermodynamic properties emanating its subjection to pressure and temperature. Systematic induction of pressure yielded transition of the tetragonal phase to the cubic phase at 2 GPa pressure. The lattice parameters for the cubic and tetragonal phases, acquired in the current study are within 0.38 % agreement with literature. Furthermore, the XRD graphs confirm varying phases under different pressure conditions. The temperature phase diagram for 0 GPa structure agrees well with the literature trends and interestingly, the 2 GPa structure retained the cubic phase at various temperatures and confirmed in the XRDs and temperature phase diagram. Interrogatio of LaO8 dodecahedral and ZrO6 octahedra demonstrated no significant variations in bond lengths and bond angles giving a good indication for the regulation of Li+-transport channel size in the 2 GPa structure. Efforts in this study are a preliminary stage to fully understanding the thermodynamic impact as a structural modification avenue pending further investigations.

Publisher

IOP Publishing

Subject

General Physics and Astronomy

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3