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@article{385613,
author = {Vřešťál, Jan},
article_location = {Krakow},
article_number = {3},
keywords = {Thermodynamics; phase diagrams; electronic structure; iron; chromium; sigma-phase},
language = {eng},
issn = {0860-7052},
journal = {Archives of Metallurgy},
title = {Recent progres in modelling of sigma-phase},
volume = {46},
year = {2001}
}
TY - JOUR
ID - 385613
AU - Vřešťál, Jan
PY - 2001
TI - Recent progres in modelling of sigma-phase
JF - Archives of Metallurgy
VL - 46
IS - 3
SP - 239
EP - 239
PB - Polish Acad.Sci.Comm.Metallurgy,Krakow
SN - 08607052
KW - Thermodynamics
KW - phase diagrams
KW - electronic structure
KW - iron
KW - chromium
KW - sigma-phase
N2 - 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.
ER -
VŘEŠŤÁL, Jan. Recent progres in modelling of sigma-phase. \textit{Archives of Metallurgy}. Krakow: Polish Acad.Sci.Comm.Metallurgy,Krakow, 2001, roč.~46, č.~3, s.~239-247. ISSN~0860-7052.
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