Research report 2008 - Max-Planck-Institut für Eisenforschung GmbH
Computer-based prediction of materials properties: Recent achievements of quantum-mechanical simulation methods
Hickel, Tilmann; Grabowski, Blazej; Körmann, Fritz; Neugebauer, Jörg
Computergestütztes Materialdesign (Prof. Neugebauer) (Prof. Dr. Jörg Neugebauer)
MPI für Eisenforschung GmbH, Düsseldorf
SummaryIn modern materials design there is an increasing demand for powerful computational tools that allow an accurate prediction of materials properties. The free energy of individual crystal structures serves as a key quantity in this context. The present paper discusses the capabilities of modern quantum-mechanical simulation methods in determining these energies. Since it is further demonstrated that even complicated phase transformation sequences can be predicted, these methods open new perspectives for the development and optimization of innovative, tailored materials.