The chemical origin of temperature-dependent lithium-ion concerted diffusion in sulfide solid electrolyte Li_(10)GeP_(2)S_(12)

作     者：Zhong-Heng Fu Xiang Chen Nan Yao Xin Shen Xia-Xia Ma Shuai Feng Shuhao Wang Rui Zhang Linfeng Zhang Qiang Zhang Zhong-Heng Fu;Xiang Chen;Nan Yao;Xin Shen;Xia-Xia Ma;Shuai Feng;Shuhao Wang;Rui Zhang;Linfeng Zhang;Qiang Zhang

作者机构：Beijing Key Laboratory of Green Chemical Reaction Engineering and TechnologyDepartment of Chemical EngineeringTsinghua UniversityBeijing 100084China College of Chemistry and Chemical EngineeringTaishan UniversityTaian 271021ShandongChina School of ChemistryThe University of New South WalesSydneyNSW 2052Australia School of Materials Science and Engineering&Advanced Research Institute of Multidisciplinary ScienceBeijing Institute of TechnologyBeijing Institute of TechnologyBeijing 100081China DP TechnologyBeijing 100080China AI for Science InstituteBeijing 100080Chin 

出 版 物：《Journal of Energy Chemistry》 (能源化学（英文版）)

年 卷 期：2022年第31卷第7期

页      面：59-66,I0003页

核心收录：

学科分类：081702[工学-化学工艺] 0808[工学-电气工程] 08[工学] 0817[工学-化学工程与技术] 

基　　金：supported by the National Key Research and Development Program(2021YFB2500210) the Beijing Municipal Natural Science Foundation(Z20J00043) the National Natural Science Foundation of China(22109086 and 21825501) the China Postdoctoral Science Foundation(2021TQ0161 and 2021 M691709) the Guoqiang Institute at Tsinghua University(2020GQG1006) the support from the Shuimu Tsinghua Scholar Program of Tsinghua University the support from the Tsinghua National Laboratory for Information Science and Technology for theoretical simulations 

主　　题：Solid-state batteries Solid electrolytes Concerted diffusion Machine-learning molecular dynamics 

摘      要：Solid-state batteries have received increasing attention in scientific and industrial communities,which benefits from the intrinsically safe solid electrolytes(SEs).Although much effort has been devoted to designing SEs with high ionic conductivities,it is extremely difficult to fully understand the ionic diffusion mechanisms in SEs through conventional experimental and theoretical ***,the temperature-dependent concerted diffusion mechanism of ions in SEs is explored through machinelearning molecular dynamics,taking Li_(10)GeP_(2)S_(12) as a *** diffusion anisotropy,more disordered Li distributions,and shorter residence time are observed at a higher ***-type temperature dependence is maintained within a wide temperature range,which is attributed to the linear temperature dependence of jump frequencies of various concerted diffusion *** results provide a theoretical framework to understand the ionic diffusion mechanisms in SEs and deepen the understanding of the chemical origin of temperature-dependent concerted diffusions in SEs.