Project information

Project information
Experimental and theoretical study of stability of intermetallic phases based on transition metals

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Project Identification
Project Period
1/2002 - 12/2004
Investor / Pogramme / Project type
Czech Science Foundation
MU Faculty or unit
Faculty of Science
Cooperating Organization
Institute of Materials Physics of the ASCR, v. v. i.

The aim of the proposed project is to use the first-principles electronic structure calculations of total energy of sigma-phase and of the standard phases of constituent elements in technologically important systems Co-Cr, Co-Mo and Fe-Mo. The calculations will also be used for the thermodynamic description, which will enable us to determine the stability of phases and construction of phase diagrams. The total energy calculations will be performed for equilibrium volumes of relaxed structures by the FLAPW (Full-Potential Augmented Plane Waves) method and the total energy differences will be subsequently used in a new physical model of sigma-phase and in the construction of phase diagrams. Reliability of first principles calculations will be verified by the calculation of energy of formation of sigma-phase, which can be compared with the experimentally determined values. These will be taken from literature (for the Co-Cr system) or from our own exp


Total number of publications: 9

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