Publication details
Recent progres in modelling of sigma-phase
| Authors | |
|---|---|
| Year of publication | 2001 |
| Type | Article in Periodical |
| Magazine / Source | Archives of Metallurgy |
| MU Faculty or unit | |
| Citation | |
| Field | Physical chemistry and theoretical chemistry |
| Keywords | Thermodynamics; phase diagrams; electronic structure; iron; chromium; sigma-phase |
| Description | 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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