Rational tuning and thermodynamic characterization of Lithium silicides and lithium iron phosphate as electrode materials for lithium ion batteries - Calorimetric, kinetic and theoretical investigations of the relations between reactivity, morphology and

该项目是一种综合的方法，为两种最有希望的电极材料(即LixSi-Anöde和LiFePO4-正极)提供基本材料性能数据，这两种材料是锂离子电池研究的许多最新发展和研究的基础，并将其用于理论研究，以定量建模和了解决定电池运行引起的形貌和形态变化的过程。在这些研究中，实验上的S和S理论上的重点将放在基材的纳米结构改性上。所采用的方法包括用不同的量热方法测定Li-Si各相的热力学数据和Li-Fe-P-O2相图，用时间分辨热流测量测定动力学数据，以及形态表征。这些活动是通过OFT和线性响应技术对不同相的理论研究，通过进化算法识别新相，通过分子动力学计算提供扩散数据，通过相场模拟分析空间扩展的相变及其对形貌的影响来满足这些活动的。部分理论贡献将是调整后的模型的开发和在当前软件中的实施。

The project is an integrated approach to provide fundamental materials property data for two of the most promising electrode materials (i.e. LixSi - anöde, LiFePO4 - cathode) that are the base for many recent developments and investigations in lithium ion battery research and to utilise it in theoretical studies to quantitatively model and understand the processes that determine the morphology and morphologic changes induced by the battery Operation. Special focus in these investigations, experimentally äs well äs theoretically, will be on nano-structured modifications of the base materials. The methods applied encompass the experimental determination of thermodynamic data of the various phases of the Li-Si and the Li-Fe-P-O2 phase diagrams by different calorimetric methods, the determination of kinetic data by time resolved calorimetric (heat flux) measurements, and the morphological characterisation. These activities are met by theoretical investigations of the various phases by OFT and linear-response techniques, the Identification of new phases by evolutionary algorithms, the Provision of diffusion data by molecular dynamics calculations, and the analysis of spatially spreading phase transitions and their influence on morphology by phase-field simulations. Part of the theoretical contribution will be the development of adjusted models and the implementation in current Software.