EUROCORES_EuroMinScI 1. Call_Ordering of Ions in Minerals (ORION) The project aims at the elucidation of cationic or anionic order in minerals and the relation of the degree of ordering to the formation conditions and thermodynamic history. The main computational aid for the realisation of these studies will be ab-initio calculations within the framework of density functional theory. This approach gives information about the energies and electronic structures of distinct structural configurations from first principles. As a special tool, the superspace formalism (originally derived for aperiodic structures) will be used to deduce possible ordering schemes for the different types of ions. Furthermore, we will explore the potential of the superspace approach for the general description of modular structures. We will focus on three relevant mineralogical questions: F/OH and Mg/Al ordering in phlogopites, the elucidation of structural stabilities and polymorphism in nepheline, and the ordering of cations in the modular structures of sulphosalts. These three families of compounds will serve as model systems to test our newly developed theoretical approaches. Leitung : Volker Kahlenberg Mitarbeiter : Vulić, Predrag Finanziert durch den FWF bzw. die ESF Laufzeit : 2006 – 2009 Kooperationspartner : Prof. Alberto Garcia, CSIC, Institut de Ciencia de Materials de Barcelona, Spain; Prof. Dr. Manuel Perez-Mato, Dr. K. Friese, Dr. A. Grzechnik, Universidad del Pais Vasco, Facultad de Ciencia y Tecnologia, Departemento Fisica Materia Condensada, Bilbao, Spain; Prof. Dr. Tonci Balic-Zunic, Institute of Geography and Geology, University of Copenhagen, Denmark; Dr. Václav Petříček, Dr. Michal Dušek, Institute of Physics, Academy of Sciences of the Czech Republic, Prague, Czech Republic; Dr. Michael Fechtelkord, Institut für Geologie, Mineralogie und Geophysik, Ruhr-Universität Bochum, Germany
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