Co-investigator: RNDr. Aleš Kroupa, CSc.
Number of Project: 106/07/1078
Agency: Czech Science Foundation
Duration: 01. 01. 2007 - 31. 12. 2009

The project extends the possibilities of modelling of thermodynamic properties and equilibrium phase diagrams of multicomponent systems corresponding to novel varieties of steels or to the other technologically interesting metallic systems. Principal attention is paid to secondary phases (Laves phases, Z-phases, etc.), which usually strongly influence the properties of these materials, but their thermodynamic behaviour has not been satisfactorily described up to now. The project utilizes modern treatment of combination of semiempirical modelling approaches (CALPHAD method), ab initio calculations of thermodynamic quantities and experimental verification of theoretical results – our research team belongs to pioneers of this treatment. The results obtained will advance our fundamental understanding of existence regions of important secondary phases in advanced materials and will contribute to the creation of a reliable and consistent thermodynamic database allowing theoretical prediction of behaviour of these phases.

Warczok, P; Mittendorfer, F; Kresse, G, Kroupa, A, et al.: Thermodynamic modelling of the partially ordered solid solution Hf5-xNbxGe4 supported by ab initio calculations, SOLID STATE SCIENCES, 9(2007)/2, 159-165