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

该项目是一种综合方法，为两种最有前途的电极材料（即LixSi - anöde， LiFePO4 -阴极）提供基本材料特性数据，这些材料是锂离子电池研究中许多最新发展和调查的基础，并将其用于理论研究，以定量建模和理解确定电池操作引起的形态和形态变化的过程。在实验上äs以及理论上äs，这些研究的重点将放在基础材料的纳米结构修饰上。应用的方法包括通过不同的量热法测定Li-Si和Li-Fe-P-O2相图的不同相的热力学数据的实验测定，通过时间分辨量热（热通量）测量测定动力学数据，以及形态表征。这些活动通过OFT和线性响应技术对各种相进行理论研究，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，以及通过相场模拟分析空间扩散相变及其对形态的影响来满足。部分理论贡献将是开发调整后的模型并在当前软件中实现。

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.