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DESIGN OF (THIO) PHOSPHATES FOR HIGH PERFORMANCE LITHIUM ION BATTERIES

机译:高性能锂离子电池磷酸盐的设计

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Empirical bond length - bond valence relations provide insight into the link between structure and ion transport in solid electrolytes and mixed conductors. Building on our earlier systematic adjustment of bond valence (BV) parameters to the bond softness, here we link the squared BV mismatch to the absolute energy scale and use it as a Morse-type interaction potential for analyzing low-energy ion migration paths in ion or mixed-conducting solids by either an energy landscape approach or molecular dynamics (MD) simulations and compare the results to experimental characterizations. For a wide range of lithium oxide and lithium sulfide compounds we could thus model ion migration pathways and mechanisms revealing significant differences to an earlier geometric approach. This novel BV-based force-field has then been applied to investigate a range of mixed conductors, focusing on cathode materials for lithium ion battery (LIB) applications to promote a systematic design of LIB cathodes that combine high energy density with high power density. To demonstrate the versatility of the new BV-based force field it is applied in exploring various strategics to enhance the power performance of phosphate-based safe low-cost cathode materials including LiFePO_4, LiVPO_4F and thiophosphate solid electrolytes for rechargeable all-solid-state lithium Li-ion batteries (AS-LIBs). The argyrodite-type Li_6PS_5X (X = Cl, Br, I) thiophosphates were prepared by mechanical milling and subsequent annealing. Samples are characterized structurally by neutron and X-ray powder diffraction as well as electrochemically by impedance spectroscopy. A room temperature conductivity of 10~(-3.3) S/cm renders the anion-disordered Li_6PS_5X solid electrolytes (with X=Cl, Br) suitable for AS-LIBs.
机译:经验键长-键价关系提供了对固体电解质和混合导体中结构与离子传输之间联系的深入了解。基于我们之前对键价(BV)参数对键软度的系统调整,在这里,我们将平方的BV不匹配与绝对能级联系起来,并将其用作摩尔斯型相互作用势,以分析离子中的低能离子迁移路径或混合导电固体,可以通过能量景观方法或分子动力学(MD)模拟,并将结果与​​实验特性进行比较。因此,对于各种氧化锂和硫化锂化合物,我们可以对离子迁移途径和机理进行建模,从而揭示与早期几何方法的显着差异。然后,这种基于BV的新颖力场已被用于研究各种混合导体,重点是锂离子电池(LIB)应用的阴极材料,以促进将高能量密度与高功率密度相结合的LIB阴极的系统设计。为了证明新的基于BV的力场的多功能性,将其用于探索各种策略以增强磷酸盐基安全低成本正极材料(包括LiFePO_4,LiVPO_4F和硫代磷酸盐固体电解质,可充电的全固态锂)的动力性能锂离子电池(AS-LIB)。通过机械研磨和随后的退火来制备银柱石型Li_6PS_5X(X = Cl,Br,I)硫代磷酸盐。样品在结构上通过中子和X射线粉末衍射进行表征,并在电化学上通过阻抗谱进行表征。室温电导率为10〜(-3.3)S / cm,使阴离子无序的Li_6PS_5X固体电解质(X = Cl,Br)适用于AS-LIB。

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