Coordination Funds

固体材料中可移动离子的势能分布与原子尺度结构密切相关。这种相互关系和由此产生的性质，例如离子的迁移率，是当代材料科学最感兴趣的问题，直接应用于能量储存和转换。了解离子固体的结构、能量分布和离子输运之间的相互作用，对于基于知识开发这些材料的改进和新功能至关重要。这项计划的目的是在原子分辨结构的基础上，结合离子输运性质，通过实验和理论研究小组的真正协调努力，量化固体中离子中心的能量分布。更具体地说，应研究具有明确缺陷的非晶态固体和晶体，以及具有晶界主导离子传输的多晶系或双晶体。重点将放在两类不同的材料上，其中离子迁移率同样重要。第一类是与储能相关的碱性离子基材料。第二类是与燃料电池相关的钙钛矿材料。这项联合工作将涉及来自不同实验的最先进的专业知识[电荷附着诱导输运(CAIT)、固态核磁共振(NMR)、原子探针层析(APT)和分析和高分辨率电子显微镜(HR-TEM)]，以及晶体和非晶态材料的专用固态物质理论。作为这一倡议的结果，我们希望能够提供一幅具有预测性的统一图景，说明固体材料中的能量格局、结构和离子传输之间的相互关系。

The potential energy landscape of mobile ions in solid-state materials and the atomic scale structure are intimately interrelated. This interrelation and the resultant properties, e.g. the mobility of the ions, is of paramount interest in contemporary material science with direct applications in energy storage and conversion. Understanding the interplay of structure, energy landscape and ionic transport of ionic solids is of crucial importance for a knowledge-based development of improved and new functionalities of these materials.It is the aim of this initiative to quantify the energy distribution of ionic sites in solids on the basis of atomically resolved structures and in conjunction with ionic transport properties with a truly concerted effort of experimental and theoretical research groups. More specifically, amorphous solids and crystals with well-defined defects as well as polycrystalline systems or bi-crystals with grain-boundary dominated ionic transport shall be investigated. The focus will be on two different classes of materials where ionic mobility is of tantamount importance. The first class is alkali ion based materials with relevance for energy storage. The second class is perovskitic materials relevant for fuel cells. The joint effort will involve state-of-the-art expertise from diverse experiments [charge attachment induced transport (CAIT), solid-state nuclear magnetic resonance (NMR), atom probe tomography (APT) and analytical and high-resolution transmission electron microscopy (HR-TEM)], as well as dedicated solid-state matter theory for crystalline and amorphous materials. As a result of this initiative, we expect to be able to provide a unifying picture with predictive character of the interrelation between energy landscape, structure and ion transport in solid-state materials.