Ab initio study of Laves phases in Fe-Cr, Fe-Mo and Fe-Ta systems
| Authors | |
|---|---|
| Year of publication | 2005 |
| Type | Article in Proceedings |
| Conference | Pracovní setkání fyzikálních chemiků a elektrochemiků /5./ |
| MU Faculty or unit | |
| Citation | |
| Field | Physical chemistry and theoretical chemistry |
| Keywords | ab initio;Laves phase;Fe-Cr;Fe-Mo;Fe-Ta |
| Description | Binary systems Fe-Cr, Fe-Mo and Fe-Ta can be found in many kinds of steels where the Laves-phase can be considered as a potential candidate for strengthening provided size and distribution of the particles are within certain limits. We performed electronic structure calculations to study the thermodynamic and structural properties of the C14 Laves phase with various compositions. In the frame of the thermodynamic study, we have evaluated the total energies of formation of Laves phase structure with different occupations of sublattices (Fe2Fe, Fe2X, X2Fe, X2X, where X stands for Cr, Mo and Ta) with respect to the Standard Element Reference (SER) states. These energies of formation are of great importance for prediction of stability of studied configurations. |
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