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Start of funding 01.01.2009
Ternary Solid Solutions in Mineral Physics from ab-initio Computations
Dr. Gerd Steinle-Neumann
University of Bayreuth
Bayerisches Geoinstitut
Prof. Dr. Axel van de Walle
California Institute of Technology, Pasadena (CALTECH)
Engineering & Appl. Science Division
The prediction of sub-solidus phase diagrams of inorganic materials – including the extent of solid solution, exsolution, and stable intermediate phases – is of fundamental interest in material and also Earth sciences, where minerals exist along different compositional joints. Such computations are challenging because many possible configurations need to be explored. In recent years, a number of approaches have been put forward to tackle this complex issue, with the cluster expansion (CE) method yielding excellent results in binary systems. Here we propose to explore ternary solid solutions in the KAlSi3O8- NaAlSi3O8-CaAl2Si2O8 hollandite in close collaboration between development of the method at Axel van de Walle’s group at the California Institute of Technology and the mineralogical/geophysical application of the results at Bayerisches Geoinstitut at the University of Bayreuth.