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

Subject Area Chemistry
Physics
Term from 2009 to 2015
Project identifier Deutsche Forschungsgemeinschaft (DFG) - Project number 73789094
 
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.
DFG Programme Priority Programmes
International Connection Austria, United Kingdom

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