Project information
Experimental and theoretical study of stability of intermetallic phases based on transition metals
- Project Identification
- GA106/02/0877
- Project Period
- 1/2002 - 12/2004
- Investor / Pogramme / Project type
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Czech Science Foundation
- Standard Projects
- MU Faculty or unit
- Faculty of Science
- Cooperating Organization
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Institute of Materials Physics of the ASCR, v. v. i.
- Responsible person prof. RNDr. Mojmír Šob, DrSc.
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
Publications
Total number of publications: 9
2005
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Application of Ab initio Electronic Structure Calculations in Prediction of Structure of Superaustenitic Steels
Sborník abstrakt 4 - International Alloy Conference, year: 2005
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Energetics of complex metallic phases from ab initio calculations
PSI-k 2005 - book of abstracts, year: 2005
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Phase diagram calculations in the Co-Mo and Fe-Mo systems using first-principles results for the sigma phase
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, year: 2005, volume: 29, edition: 2
2004
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CALPHAD XXXIII
Year: 2004, type: Conference
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First-principles calculations of energetics of sigma phase formation and thermodynamic modelling in Fe-Cr-Ni system
Journal of Alloys and Compounds, year: 2004, volume: 378, edition: -
2002
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Ab initio calculations of stability of phases and construction of phase diagrams
Proceedings of VIII.Seminar Diffusion and Thermodynamics of Materials, year: 2002
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Ab initio výpočty stability fází a konstrukce fázového diagramu
Chemické listy, year: 2002, volume: 96, edition: 6
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First principles calculations of lattice stabilities of complex structures
Proceedings of 34.International October Conference on Mining and Metallurgy, year: 2002
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Phase diagram calculation in Co-Cr system using ab initio determined lattice instability of sigma phase
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, year: 2002, volume: 26, edition: 4