Interdisciplinary Studies to Characterise and Optimise Novel Apatite-Type Fast-Ion Conductors

拟议的研究将在以往成功的基础上，通过一项关于新型磷灰石型离子导体的实验和计算研究相结合的方案进行，这一方案正引起全世界的相当大的关注。与传统的萤石和钙钛矿型氧化物离子导体通过空位机制导电相反，目前的证据表明，这些磷灰石系统通过氧化物间隙导电，这是我们在对硅基系统的初步模拟研究中首次报道的。这个跨学科项目将通过对新型含Ge磷灰石材料的新的冒险研究来扩大我们在国际上的领先研究，这种材料具有更高的离子电导率，但还没有得到广泛的研究。因此，对其真正潜力的评估需要立即进行研究。材料合成和表征(在萨里)、核磁共振(华威)和计算机模拟(Bath)的强大组合将为潜在的技术应用(如固体氧化物燃料电池)提供对这些令人兴奋的材料的更深入的洞察。我们在离子传输研究方面的丰富经验和过去的成功使我们在解决关键问题方面处于有利地位。在许多情况下，我们的项目将是这种类型的第一次调查。

The proposed research will build upon previous success with a combined programme of experimental and computational studies of novel apatite-type ionic conductors, which are attracting considerable worldwide attention. Contrary to the traditional fluorite and perovskite-type oxide ion conductors, which conduct via a vacancy mechanism, the current evidence indicates that these apatite systems conduct via oxide interstitials, as first reported in our initial modelling study of the Si-based systems. This interdisciplinary project will extend our internationally leading research through new adventurous studies of novel Ge-containing apatite materials, which offer higher ionic conductivities, but have been less widely investigated. Evaluation of their true potential therefore requires immediate study. This powerful combination of materials synthesis and characterisation (at Surrey), NMR (Warwick) and computer modelling (Bath) will provide deeper insight into these exciting materials for potential technological applications (such as solid oxide fuel cells). Our considerable experience and past success in ion transport studies places us in a strong position to address key issues. In many instances, our project will be the first investigation of this type.