Si-containing Laves phases
| Authors | |
|---|---|
| Year of publication | 2007 |
| Type | Article in Proceedings |
| Conference | Pracovní setkání fyzikálních chemiků a elektrochemiků /7./ |
| MU Faculty or unit | |
| Citation | |
| Field | Physical chemistry and theoretical chemistry |
| Keywords | ab initio;Laves phase;silicon |
| Description | We performed electronic structure calculations to study the thermodynamic and structural properties of the silicon containing C14 Laves phases with various compositions. In the frame of a thermodynamic study, we have evaluated the total energies of formation of Laves phase structure with different occupations of sublattices (Si2Si, Si2X, X2Si, X2X, where X stands for Cr, Fe, Mo and W) with respect to the Standard Element Reference (SER) states. These energies of formation are of great importance for prediction of stability of studied configurations and subsequent thermodynamic modelling via various sublattice models. |
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