Project information
Theoretical and experimental investigations of thermodynamic properties in transition metal based intermetallic phases
- Project Identification
- GA106/07/1078
- Project Period
- 1/2007 - 12/2009
- Investor / Pogramme / Project type
-
Czech Science Foundation
- Standard Projects
- MU Faculty or unit
- Faculty of Science
- Keywords
- intermetallic phases, CALPHAD, ab initio, thermodynamic modelling
- Cooperating Organization
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Institute of Materials Physics of the ASCR, v. v. i.
- Responsible person RNDr. Aleš Kroupa, CSc.
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.
Publications
Total number of publications: 29
2008
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Structure Stability of Chromium-Laves Phases
Year: 2008, type: Conference abstract
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The Calphad and Ab-Initio modelling of intermetallic phases in ternary systems
Year: 2008, type: Conference abstract
2007
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Ab initio and thermodynamic study of Ta- and Nb-Cr Laves phases
European Congress on Advanced Materials and Processes - EUROMAT 2007, year: 2007
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Ab Initio Study of Electronic Structure and Crystalline Phases of Tellurium
Študentská vedecká konferencia: Zborník recenzovaných prispevkov 2. zväzok, year: 2007
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First-principles lattice stabilities of Laves phases in chromium alloys
VIII International Workshop of APDTC, year: 2007
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Lattice stabilities of Laves phases in chromium alloys
CALPHAD XXXVI, year: 2007
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Multiscale modeling of Laves phases in chromium alloys
European Congress on Advanced Materials and Processes - EUROMAT 2007, year: 2007
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Multiscale modelling of stability of Laves phases
Year: 2007, type: Conference abstract
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Si-containing Laves phases
Pracovní setkání fyzikálních chemiků a elektrochemiků /7./, year: 2007