Ab initio calculations of stability of phases and construction of phase diagrams
| Authors | |
|---|---|
| Year of publication | 2002 |
| Type | Article in Proceedings |
| Conference | Proceedings of VIII.Seminar Diffusion and Thermodynamics of Materials |
| MU Faculty or unit | |
| Citation | |
| Field | Physical chemistry and theoretical chemistry |
| Keywords | Ab initio calculations; phase diagram |
| Description | The first principles computations of the total energies of complex phases had been addressed recently. The lattice stability difference (difference between Gibbs energy of complex structure and Gibbs energy of standard element reference (SER) structure), calculated by FLAPW (Full potential linear augmented plane wave) method at equilibrium (relaxed) volume, enable us to use full physical information about total energy of intermetallic phase and to propose new model for its thermodynamic description. This model is based on the two sublattice model as for solid solution phase, but the lattice stability difference for end-members in the metastable or unstable structure is based on the results of calculations of electronic structure from the first principles mentioned above. Phase diagram with intermetallic sigma-phase (tetragonal lattice with 5 inequivalent lattice sites, 30 atoms in repeat cell), described by proposed model, will be presented as an example in the case of Fe-Cr and Co-Cr systems. |
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