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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

查看全文 作　　者：Li [1]Pan;Liwen [1]Zhang;Anjiang [2]Ye;Shuting [2]Chi;Zheyi [1]Zou;Bing [2]He;Lanli [3]Chen;Qian [4]Zhao;Da [1,4]Wang;Siqi [1,4]Shi 高影响力作者 机构地区：[1]School of Materials Science and Engineering,Shanghai University,Shanghai,200444,China;[2]School of Computer Engineering and Science,Shanghai University,Shanghai,200444,China;[3]School of Mathematics and Physics,Hubei Polytechnic University,Huangshi,435003,China;[4]Materials Genome Institute,Shanghai University,Shanghai,200444,China高影响力机构 出　　处：《Journal of Materiomics》索引2019年第5卷第4期,共8页高影响力期刊 基　　金：supported by the National Key Research and Development Program of China(Nos.2017YFB0701600);the National Natural Science Foundation of China(51622207,U1630134). 摘　　要：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 undergoing.Although the first-principles calculation in the ion migration simulation is an important strategy to develop high-performance solid electrolyte,the process is very time-consuming.Here,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 calculation.Taking a promising electrolyte Li_(3)PS_(4) as an example,we revisit its Li-ionic transport behavior.Our 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 calculations.The 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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