| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1559273 | Calphad | 2009 | 6 Pages |
Abstract
The total energies of Laves phases with various occupations of inequivalent lattice sites in all three structural forms C14, C15 and C36 have been calculated ab initio by a pseudopotential VASP code with a complete relaxation of all structural parameters. The relative stability of Cr2Zr polytypes is discussed. The calculated values were used in two-sublattice and three-sublattice models for the re-modeling of Gibbs energies of Laves phases and subsequently for the calculation of phase diagram of the Cr–Zr system by the CALPHAD method. A comparison of phase dia
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Authors
J. Pavlů, J. Vřešt’ál, M. Šob,