Computational study of the Convex Hull energies of new solid state superionic materials and Bond Valence Mismatch of screened structures

超导体是目前世界范围内研究的一个热点领域。随着传统能源生产方式向清洁能源生产方式转变的要求，对风能、太阳能和水力发电等不太一致的绿色能源生产方式产生的能源的储存需求很大。对更好的能量存储系统的需求已经把重点放在改进电池和燃料电池技术上。为了满足能量存储的需求，必须改进电池和燃料电池技术。开发一种新的固体超离子导体将大大改善电池技术。研究项目的目的是采用计算方法，如凸壳能量研究和键价和失配高通量分析，以确定新的潜在材料候选作为固态超导体。在进一步开发材料和确定新的潜在候选材料方面，与实验固态化学家的合作也是项目不可或缺的一部分。

Superionic Conductors are currently a large area of focus for research across the world. With the requirement for transition from using traditional methods of energy production to cleaner methods, there is a large requirement for storing the energy produced by less consistent greener methods i.e. wind power, solar power and hydro power. The requirement for better storage systems for energy has directed the focus onto improving battery and fuel cell technology. In order to meet the demands for energy storage, an improvement of battery and fuel cell technology must occur. Developing a new solid superionic conductor would lead to a much-improved battery technology. The aim of the research project being undertaken is to employ computational methods such as convex hull energy studies and bond valence sum mismatch high throughput analysis, to identify new potential material candidates as solid state superionic conductors. Collaboration with experimental solid state chemists is also integral to the project in further developing materials and identifying new potential candidates.