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Phase Equilibria in Systems for Lead-Free Solders
Vřešťál, J. ; Kroupa, Aleš ; Zemanová, Adéla ; Houserová, J. ; Pinkas, J.
In the year 2006,the optimization of parameters of systems Bi-Pd and Ag-In-Pd were completed by publications in articles and by addud of parameters to database COST 531. The optimisation of parameters for calculation of phase diagram of system Bi-Sb-Sn and In-Sb-Sn was performed and the results were publiced in Journal of Alloys and Compounds and parameters were added to database COST 531 and the optimisation of parameters in the system Cu-In-Sn was developing.
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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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