SPP 1415: Crystalline Non-Equilibrium Phases - Synthesis, Characterisation and In-situ Investigation of the Formation Mechanisms

SPP 1415：结晶非平衡相 - 合成、表征和形成机制的原位研究

• 批准号: 73789094
• 金额: --
• 依托单位: Arbeitsgruppe Anorganische Chemie I
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2009
• 资助国家: 德国
• 起止时间: 2008-12-31 至 2014-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/73789094?language=en
• 关键词: SPP; 1415; Crystalline; Non; Equilibrium

Despite many efforts made in the past decades, the directed synthesis of new and especially metastable solids remains extremely difficult. The main reason for this synthetic drawback is the lack of a deeper understanding of the fundamental structure forming steps occurring during the birth of a solid compound: first the nucleation followed by crystallisation. Theoretical calculations have shown that many new solid compounds should be stable within a certain temperature and/or pressure regime. But due to the missing knowledge of the primary steps at the very early stages of compound formation, most of these theoretically predicted solids cannot be prepared. As a consequence, the potential of such new compounds possibly displaying exciting and unexpected properties cannot be explored, while for future developments in many important technological fields the discovery of materials with improved or even new properties is indispensable. In the present Priority Programme the rapid progress and perceptions in both the in-situ analytics and advanced theoretical approaches should be exploited with the aim to develop an atomistic picture of the primary steps of structure formation of solids. The understanding of the formation mechanisms is of fundamental importance for preparative working groups in order to advance synthetic strategies, which give control of structure forming steps in order to direct these towards the formation of metastable crystalline solids. Furthermore, the Priority Programme should help to overcome the apparent deficit understanding the fundamental individual reaction steps during the formation of crystalline solids. Obviously, such knowledge is a prerequisite for the more directed synthesis of metastable crystalline materials. The following areas of interest are in the focus of the Priority Programme: (1) directed synthesis of crystalline solids; (2) full characterisation of the solids with respect to structure-property relationships, relative stability of polymorphs and so on; (3) systematic study of structure formation under in-situ conditions including precursors and/or transient crystalline intermediates; (4) simulation and modelling of structure formation; (5) screening of the energy landscape including structure and property prediction of new metastable crystalline materials in the accessible pressure-temperature regime. A central concern of the Priority Programme is to bring together the competences of different working groups in the areas of syntheses of solids, theoretical calculations and simulation and in-situ characterisation techniques. The feedback between synthesis ? theory ? in-situ investigations should allow acquiring a copious understanding of the formation mechanisms of solids on an atomistic level.

尽管在过去的几十年里做了许多努力，但定向合成新的，特别是亚稳态固体仍然极其困难。这种合成缺陷的主要原因是对固体化合物诞生过程中形成步骤的基本结构缺乏更深入的了解：首先是成核，然后是结晶。理论计算表明，许多新的固体化合物在一定的温度和/或压力范围内应该是稳定的。但由于在化合物形成的非常早期阶段对主要步骤缺乏了解，这些理论预测的固体中的大多数都无法制备。因此，这些可能显示出令人兴奋和意想不到的性质的新化合物的潜力无法被发掘，而对于许多重要技术领域的未来发展来说，发现具有改进甚至新性质的材料是必不可少的。在目前的优先方案中，应利用现场分析和先进理论方法方面的快速进展和认识，目的是对固体结构形成的主要步骤形成原子图。对于制备工作组来说，对形成机理的了解对于推进合成策略是至关重要的，这些合成策略控制结构形成步骤，以指导这些步骤形成亚稳态结晶固体。此外，优先方案应有助于克服明显的缺陷，使人们了解结晶固体形成过程中的基本个别反应步骤。显然，这些知识是更直接地合成亚稳态晶体材料的先决条件。优先方案的重点是下列感兴趣的领域：(1)定向合成晶体固体；(2)从结构-性质关系、多晶型的相对稳定性等方面对固体进行充分的表征；(3)系统地研究在原位条件下的结构形成，包括前体和/或瞬时结晶中间体；(4)结构形成的模拟和建模；(5)筛选能量图景，包括在可接近的压力-温度范围内对新的亚稳晶体材料的结构和性质进行预测。优先方案的一个核心问题是汇集不同工作组在固体合成、理论计算和模拟以及现场表征技术领域的能力。综合之间的反馈？理论上？现场调查应能在原子水平上对固体的形成机制有丰富的了解。