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Screening possible solid electrolytes by calculating the conduction pathways using Bond Valence method

Science China(Physics,Mechanics & Astronomy) 2014年第8期57卷 1526-1535页

作者： GAO Jian CHU Geng HE Meng ZHANG Shu XIAO RuiJuan LI Hong CHEN LiQuan Institute of Physics Chinese Academy of Sciences National Center for Nanoscience and Technology

Inorganic solid electrolytes have distinguished advantages in terms of safety and stability, and are promising to substitute for conventional organic liquid electrolytes. However, low ionic conductivity of typical candidates is the key problem. As connective diffusion path is the prerequisite for high performance, we screen for possible solid electrolytes from the 2004 International Centre for Diffraction Data （ICDD） database by calculating conduction pathways using Bond Valence （BV） method. There are 109846 inorganic crystals in the 2004 ICDD database, and 5295 of them contain lithium. Except for those with toxic, radioactive, rare, or variable valence elements, 1380 materials are candidates for solid electrolytes. The rationality of the BV method is approved by comparing the existing solid electrolytes＇ conduction pathways we had calculated with those from ex- periments or first principle calculations. The implication for doping and substitution, two important ways to improve the conductivity, is also discussed. Among them LizCO3 is selected for a detailed comparison, and the pathway is reproduced well with that based on the density functional studies. To reveal the correlation between connectivity of pathways and conductivity, a/γ-LiAlO2 and Li2CO3 are investigated by the impedance spectrum as an example, and many experimental and theoretical studies are in process to indicate the relationship between property and structure. The BV method can calculate one material within a few minutes, providing an efficient way to lock onto targets from abundant data, and to investigate the struc- ture-property relationship systematically.

关键词： solid electrolyte conduction pathway Bond Valence method material screening lithium-ion battery

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Nuclear magnetic resonance studies of organic-inorganic composite solid electrolytes

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Magnetic Resonance Letters 2021年第2期1卷 142-152页

作者： Xueyan Zhang Hua Huo MIIT Key Laboratory of Cnitical Materials Technology for New Energy Conversion and Storage School of Chemistry and Chermical EngineeringHarbin Institute of TechnologyNo.92 West Da Zhi StreetHarbin150001China

Solid electrolytes have received widespread attention due to their higher safety than liquid electrolytes in the past *** particular,organic-inorganic composite solid electro-lytes(CSEs)in which inorganic fllers dispersed in polymer solid electrolytes are consid-ered to be one of the most promising candidate electrolytes for high-performance solid-state lithium *** the local environments and the conduction pathway/dynamics of Lit is essential for the design of high-performance *** magnetic resonance(NMR)is a non-invasive quantitative technique that has unique ca-pabilities in providing molecular structure information,morphological evolution,and measuring the movement of ions at different time ***,for battery re-searchers,an accurate and comprehensive under standing of the basic principles and experimental design of solid-state NMR(SSNMR)is of great significance for investigating the abundant molecular structure and dynamics information in *** specific appli-cations of the SSNMR technique in CSEs are briefly introduced in this present review.

关键词： Composite solid electrolytes(CSEs) conduction pathway Solid-state NMR(SSNMR) Solid-state lithium batteries

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Revisiting the ionic diffusion mechanism in Li_(3)PS_(4) via the joint usage of geometrical analysis and bond valence method

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Journal of Materiomics 2019年第4期5卷 688-695页

作者： Li Pan Liwen Zhang Anjiang Ye Shuting Chi Zheyi Zou Bing He Lanli Chen Qian Zhao Da Wang Siqi Shi School of Materials Science and Engineering Shanghai UniversityShanghai200444China School of Computer Engineering and Science Shanghai UniversityShanghai200444China School of Mathematics and Physics Hubei Polytechnic UniversityHuangshi435003China Materials Genome Institute Shanghai UniversityShanghai200444China

Inorganic solid electrolytes have obvious advantages on safety and electrochemical stability compared to organic liquid electrolytes,but the advance on high ionic conductivity of typical electrolytes is still *** the first-principles calculation in the ion migration simulation is an important strategy to develop high-performance solid electrolyte,the process is very ***,we propose an effective method by combining the geometrical analysis and bond valance sum calculation to obtain an approximate minimum energy path preliminarily,in parallel to pave the way for the interoperability of low-precision and high-precision ion transport *** a promising electrolyte Li_(3)PS_(4) as an example,we revisit its Li-ionic transport *** calculated Li-ion pathways and the activation energies(the corresponding values:1.09 eV vs.0.88 eV vs.0.86 eV)in γ-,β- and α-Li_(3)PS_(4) are consistent with the ones obtained from the first-principles *** variations of the position of P-ions lead the rearrangement of the host PS_(4) tetrahedron,affecting the diffusion positions of Li-ions and further enabling high Li^(+) conductivity in β-Li_(3)PS_(4).

关键词： Solid electrolyte conduction pathway Crystal structure analysis Geometric analysis Bond valence method

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