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

向可再生能源的转变增加了对能源存储解决方案的需求。具有非极性基态的反铁电体（AFEs）在电场中经历极性（铁电）相的相变。这种相变和相关的“双迟滞回线”允许他们最大限度地存储在电容器中的能量。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），并且因为最著名的afe含有铅。该项目将研究反极性-极性相变以及如何优化AFE设备性能，从而制备用于储能应用的新型安全AFE。这个跨学科项目将利用计算（密度泛函理论）和实验（材料合成，结构和性能测量），包括四个主题：1)密度泛函理论模拟，以识别具有低能量亚稳极性的反铁电相。2)第一条链的结果将形成合成靶标。样品将通过固态反应合成，结构表征将通过衍射和显微镜进行。3)将与合作者一起对有前途的反铁电候选者进行性质测量。4)相变研究，注意切换场，可能的情况下进行原位结构工作，以及考虑过渡机制的计算工作。

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.