Informace o publikaci

Recent progres in modelling of sigma-phase

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VŘEŠŤÁL Jan

Rok publikování 2001
Druh Článek v odborném periodiku
Časopis / Zdroj Archives of Metallurgy
Fakulta / Pracoviště MU

Fakulta informatiky

Citace
Obor Fyzikální chemie a teoretická chemie
Klíčová slova Thermodynamics; phase diagrams; electronic structure; iron; chromium; sigma-phase
Popis The development of models of intermetallic sigma-phase for calculation of phase diagram is discussed. The physical model of sigma-phase is proposed and tested on the Fe-Cr system. The model is based on two sublattice model for solid solution phase, but structure energy difference for end-members is based on the results of calculations of electronic structure from the first principles. Therefore, the energetic parameters of model have definit physical meaning. Entropy part of Gibbs energy of elements in sigma-phase structure and excess Gibbs energy of mixing of sigma-phase have still to be adjusted to phase equilibrium data. The model could be extended to other complex phases.
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