Investigator:
Number of Project: 106/03/P002
Agency: Czech Science Foundation
Duration: 01. 01. 2003 - 31. 12. 2005

The aim of the project is the evaluation of stability of intermetallic phases based on transition metals. The total energies will be calculated for chosen intermetallic structures (Laves phase, sigma phase) for pure metals where the mentioned intermetallic phases are instable and in the region of its real existence using the ab initio methods. The energetic of SER (Standard Element Reference) states of pure constituents will be also examined. These calculations will be performed using the FLAPW (Full-Potential Augmented Plane Waves) and LMTO-ASA (Linear Muffin-Tin Orbitals in the Atomic Sphere Approximation). The LMTO-ASA method will be used in the case of time-consuming calculations concerning structures with the same symmetry. The calculations will be performed by relaxation of lattice and internal parameters respectively. The results of these calculations will be used for thermodynamic description of chosen systems (i.e. for phase diagram construction) and for evaluation of the energy of formation that will be compared with experimental values.