Design, synthesis and exploration of antiferroelectrics as future energy storage materials

未来储能材料反铁电材料的设计、合成与探索

• 批准号: 2881522
• 金额: --
• 依托单位: Durham University
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2023
• 资助国家: 英国
• 起止时间: 2023 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2881522
• 关键词: Design; synthesis; exploration; antiferroelectrics; future

The move to renewable energy has increased the need for energy storage solutions. Antiferroelectrics (AFEs), with non-polar ground states, undergo phase transitions to polar (ferroelectric) phases in an electric field. This phase transition, and the associated "double hysteresis loop" allows them to maximise the energy stored in capacitors. Their use is limited because relatively few materials undergo this phase transition (in low electric fields), and because the best-known AFEs contains lead. This project will investigate the antipolar - polar phase transition and how to optimise AFE device properties, enabling the preparation of new, safe AFEs for energy storage applications.This interdisciplinary project will make use of both computation (density functional theory) and experiment (materials synthesis, structural and properties measurements) and consists of four themes:1) Density Functional Theory simulations to identify antiferroelectric phases with metastable polar states low in energy.2) Results from this first strand will form synthetic targets. Samples will be synthesised by solid state reactions and structural characterisation will be carried out by diffraction and microscopy.3) Property measurements will be performed with collaborators on promising antiferroelectric candidates.4) Investigation of the phase transition, noting the switching field, in-situ structural work where possible, and computational work to consider transition mechanisms.

转向可再生能源增加了对储能解决方案的需求。具有非极性基态的反铁电体（AFE）在电场中经历向极性（铁电体）相的相变。这种相变和相关的“双磁滞回线”使它们能够最大限度地提高电容器中存储的能量。它们的使用受到限制，因为相对较少的材料经历这种相变（在低电场中），并且因为最着名的AFE含有铅。该项目将研究反极性-极性相变以及如何优化AFE器件性能，从而为能量存储应用制备新的安全AFE。（密度泛函理论）和实验（材料合成、结构和性能测量），由四个主题组成：1）密度泛函理论模拟，以确定反铁电相与亚稳极性状态的能量低。2）从这第一链的结果将形成合成目标。样品将通过固态反应合成，并通过衍射和显微镜进行结构表征。3）将与合作者对有前途的反铁电候选物进行性能测量。4）研究相变，注意开关场，可能的情况下原位结构工作，以及考虑过渡机制的计算工作。