Publication details

Re-modeling of Laves phases in the Cr-Nb and Cr-Ta systems using first-principles results

Authors

PAVLŮ Jana VŘEŠŤÁL Jan ŠOB Mojmír

Year of publication 2009
Type Article in Periodical
Magazine / Source CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
MU Faculty or unit

Faculty of Science

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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