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
-
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
2010
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Microstructure of super-austenitic steels after long-term annealing
International Journal of Materials Research, year: 2010, volume: 101, edition: 6
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Thermodynamic modeling of Laves phases in the Cr-Hf and Cr-Ti systems: Reassessment using first-principles results
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, year: 2010, volume: 34, edition: 2, DOI
2009
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Application of Ab Initio Electronic Structure Calculations in Construction of Phase Diagrams of Metallic Systems with Complex Phases.
Solid State Phenomena, year: 2009, volume: 150, edition: 1, DOI
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Energetics and magnetism of Cr-based sigma phases
Year: 2009, type: Conference abstract
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Magnetism in Cr-based Sigma Phases
Year: 2009, type: Conference abstract
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Multiscale modeling of stability of intermetallic phases and thermodynamic study of solutions and nanoparticles.
Year: 2009, type:
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Multiscale Modeling of the Stability of Intermetallic Phases
Year: 2009, type: Conference abstract
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Phase Equilibria with Laves Phases in the Cr-Ti and Cr-Hf systems
Year: 2009, type: Conference abstract
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Recent progress in using of ab initio calculations for determination of stability of Cr-containing Laves phases
Year: 2009, type: Conference abstract
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Re-modeling of Laves phases in the Cr-Nb and Cr-Ta systems using first-principles results
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, year: 2009, volume: 33, edition: 1