Multi-scale modelling of Li Solid State Battery Materials

LISSB是一种新兴的技术，它使用固态电解质（SSE）材料来取代传统的易燃液体电解质。虽然这听起来似乎合理，但两个主要障碍限制了能量存储性能，1）SSE的低离子扩散率和2）电解质与电极/电解质界面匹配的低容量。已经提出了几种高容量材料，但这些材料在电池充电和放电过程中会发生显著的体积变化，这可能会使整个电池断裂。本学生项目旨在（i）研究有前途的电池材料中的基本结构/性能机制，如锂离子扩散和缺陷化学; ii）第二阶段扩展这些知识，以开发界面模型并计算实验相关性质，这些性质将用于设计改进电化学性能的策略。方法将使用数值量子力学，分子动力学和扩展的时间尺度技术。该项目将利用拉夫堡和全国的高性能计算（HPC）系统来研究原子系统在一系列时间和长度尺度上的平衡和动态演化。这些技术将允许直接与实验工作正在进行的实验合作者在伯明翰和圣安德鲁斯。

LISSBs are an emerging technology that uses a solid-state electrolyte (SSE) material to replace the conventional flammable liquid electrolyte. Whilst this sounds plausible, two main obstacles restrict the energy storage performance, 1) low ion diffusivity of the SSE and 2) low capacity of the electrolyte to match the electrode/electrolyte interface. Several high-capacity materials have been proposed but these undergo significant volume changes during battery charge and discharge that can fracture the entire battery.This studentship project aims to (i) investigate fundamental structural/property mechanisms such as Li ion diffusion and defect chemistry within promising battery materials; ii) expand this knowledge to develop models of interfaces and calculating experimentally relevant properties which will be used to design strategies for improved electrochemical performance.The methodology will use numerical quantum mechanics, molecular dynamics and extended time scale techniques. The project will utilise high performance computing (HPC) systems at Loughborough and nationally to investigate equilibrium and dynamic evolution of systems of atoms over a range of time and length scales. These techniques will allow direct comparison with experimental work being carried out with experimental collaborators in Birmingham and St. Andrews.