Diffusion pathways and activation energies in crystalline lithium ion conductors

关于锂离子在固体中迁移的详细信息是理解锂离子导体（例如用于电池）输运特性的重要先决条件。在TP 2的框架下，我们打算利用实验和理论方法获得关于锂离子迁移的几何形状和所选锂离子导体的能量势垒的信息，这是研究小组关注的重点。对概率密度函数和单粒子势的分析，由中子衍射测定，给出了扩散路径和活化能的信息。这是由最小能量路径的量子化学计算支持的。计算的光谱参数将证实物质表征的实验工作。结合课题组通过互补方法获得的其他结果，我们努力更深入地了解锂离子导体中的锂迁移率，这对于合理优化此类材料的电化学性能是必要的。

Detailed information on the mobility of lithium ions in solids is an important prerequisite for the understanding of the transport properties of lithium ion conductors used for example in batteries. In the frame of TP 2 we intend to get information on the geometry of lithium ion migration and the energy barriers for selected lithium ion conductors, being in the focus of the research group, using experimental and theoretical methods. Analyses of the probability density functions and one particle potentials, determined by means of neutron diffraction, give information on diffusion pathways and activation energies. This is supported by quantum chemical calculations of the minimum energy path. Calculated spectroscopic parameters will corroborate experimental work on the characterization of the substances. In combination with other results from the research group, obtained by complementary methods, we strive for a deeper understanding of lithium mobility in lithium ion conductors, necessary for a rational optimization of the electrochemical properties of such materials.