Institute of Physics of Materials AS CR, v. v. i. > Projects > Complex study of phase diagrams of advanced metallic materials, combining ab initio and semiempirical modelling with experimental methods
Complex study of phase diagrams of advanced metallic materials, combining ab initio and semiempirical modelling with experimental methods
| Investigator | RNDr. Aleš Kroupa, CSc. |
| Number of Project | GA14-15576S |
| Agency | Grantová agentura České republiky |
| Duration | 2013-12-31 - 2016-12-30 |
Anotace |
| The project utilizes a combined approach to the phase diagram modelling of complex systems important for the development of advanced metallic materials. Modern theoretical approaches (semiempirical CALPHAD method, ab initio calculations) combined with experiments were used. We further extended these theoretical methods in the field of basic research, but we also studied their applicability for efficient development of new materials. We concentrated on the study of selected intermetallic phases (γ-brass, Laves, σ, Z phase) as their presence significantly affects the materials properties. Proper thermodynamic models were created, which were applicable to all systems where those phases exist. The results allowed systematic description of phase stabilities and increased the reliability of the prediction of their behaviour in complex systems, which would not be possible using only one of these methods. The models were also used for the improvement of existing thermodynamic databases used for the calculation of phase diagrams and thermodynamic properties. |
