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Fázové rovnováhy v soustavách pro pájky bez olova
Vřešťál, J. ; Kroupa, Aleš ; Zemanová, Adéla ; Houserová, J. ; Pinkas, J.
V roce 2006 byla dokončena optimalizace parametrů soustav Bi-Pd a AG-In-Pd,zveřejněním v příslušných publikacích a zařazením parametrů do databáze COST 531.Dále byla provedena optimalizace parametrů pro výpočet fázového diagramu Bi-Sb-Sn a In-Sb-Sn,která byla rovněž dovedena do publikace v Journal of Alloys and Compounds a parametry zařazeny do databáze COST 531 a byla rozpracována optimalizace parametrů v soustavě Cu-In-Sn.
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Calculations of Energetics of Sigma Phase Formation and Thermodynamic Modelling in Fe-Ni-Cr System
Chvátalová, K. ; Houserová, Jana ; Šob, Mojmír ; Vřešťál, J.
The energy of formation of sigma phase with respect to standard reference structures of pure constituents were calculated using the combination of LMTO-ASA and FLAPW method for Ni-Fe and Ni-Cr systems. All results are based on the equilibrium lattice parameters of included structures. Calculated energies of formation of sigma phase of pure constituents were used for the thermodynamic modelling of the ternary system Fe-Ni-Cr. The calculated phase diagram agrees well with experimental data. Enthalpies of formation of sigma phase in Ni-Cr and in Ni-Fe obtained by thermodynamic modelling agree with the energy of formation calculated ab initio.
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Ab-Initio Calculated Energetics of Sigma Phase in Mo-Fe and Mo-Co Systems
Houserová, Jana ; Šob, Mojmír ; Vřešťál, J.
It is shown that first-principles electronic structure calculations may be used to estimate the energy of formation of sigma-phase in molybdenum-based systems. The calculations are performed with the help of the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA) and the full-potential linear augmented plane wave (FLAPW) method. The exchange-correlation energy is evaluated within the general gradient approximation (GGA).
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