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

新型固态超离子材料的凸壳能量和筛选结构的键价失配的计算研究

• 批准号: 1938165
• 金额: --
• 依托单位: University of Liverpool
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2017
• 资助国家: 英国
• 起止时间: 2017 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-1938165
• 关键词: Computational; study; Convex; Hull; energies

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.

超声波导体目前是世界各地研究的一个重要领域。随着从使用传统的能源生产方法向更清洁的方法过渡的要求，存在对存储由不太一致的更绿色的方法（即风力发电、太阳能发电和水力发电）产生的能量的大量需求。对更好的能量存储系统的需求已经将焦点转向改进电池和燃料电池技术。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。正在进行的研究项目的目的是采用计算方法，如凸船体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人的固态超离子导体。与实验固态化学家的合作也是该项目在进一步开发材料和确定新的潜在候选人方面不可或缺的一部分。