Publication details
Re-modeling of Laves phases in the Cr-Nb and Cr-Ta systems using first-principles results
| Authors | |
|---|---|
| Year of publication | 2009 |
| Type | Article in Periodical |
| Magazine / Source | CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY |
| MU Faculty or unit | |
| Citation | |
| Field | Thermodynamics |
| Keywords | ab initio calculations; Laves phases; Chromium-Niobium system; Chromium-Tantalum system; Phase diagram |
| Description | Total energies of Laves phases Cr2X, CrX2, CrCr2 and XX2 (X=Nb,Ta) in all three structural forms C14, C15 and C36 have been calculated ab initio by pseudopotential VASP code with a complete relaxation of structural parameters. The calculated values were used in a two sublattice model for re modelling of Gibbs energies of Laves phases and subsequently for calculation of phase diagrams of Cr-Nb and Cr-Ta systems by CALPHAD method. |
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