Atomistic Simulations of Novel Materials for the Next-gen All-Solid-State Battery Technology

接近传统锂离子电池的理论极限，为当今能源密集型应用提供动力的不断增长的需求推动了下一代储能技术的发展。使用固体电解质的全固态电池（assb）因其可以(a)减轻与传统液体电解质相关的安全风险而引起了人们的高度关注；(b)提供卓越的电池性能。因此，assb将在电池安全和性能要求最高的行业中得到应用，例如电动汽车。然而，在ASSB完全商业化之前，一些主要的限制尚未得到解决，我们努力在分子水平上解决这个问题，我们的团队通过三个密切相关的工作计划并行运行：(1)发现具有卓越性能的新型ASSB材料；(2)资产证券化机构内部固-固界面建模；(3)开发用于ASSB应用的原子层沉积（ALD）策略。学生将采用广泛的最先进的计算建模方法，也有助于他们的发展。研究活动将涉及ASSB材料的原子建模和发现，以及其各种特性的第一性原理表征，这允许与合作者完成的实验直接联系。这些任务需要在本地和国家规模的高性能计算（HPC）设施上运行的计算。

Nearing the theoretical limits of conventional Li-ion batteries, the ever-increasing demand for powering today's energy-intensive applications has urged next-generation energy storage technologies. All-solid-state batteries (ASSBs), which utilise a solid electrolyte, have drawn soaring attention as they can (a) mitigate the safety risks associated with the conventional liquid electrolytes; and (b) provide superior battery performances. ASSBs will thus find uses in industries where battery safety and performance are utmost, such as electric vehicles. Some major limitations, however, are yet to be resolved before ASSBs can be fully commercialised, which we strive to tackle at a molecular level in our group through three closely-aligned work programmes run in parallel: (1) Discovering novel ASSB materials with superior performance; (2) Modelling the Solid-Solid Interfaces within ASSBs; and (3) Developing Atomic Layer Deposition (ALD) strategies for ASSB Applications. The student will employ a wide range of state-of-the-art computational modelling methods, also contributing to their development. The research activities will involve the atomistic modelling and discovery of ASSB materials, and first-principles characterization of their various properties, which allow for a direct connection with the experiments, done by collaborators. These tasks require calculations that are run on local, and national-scale high-performance computing (HPC) facilities.