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@inproceedings{483595,
author = {Vřešťál, Jan and Houserová, Jana and Šob, Mojmír},
address = {Bor, Yugoslavia},
booktitle = {Proceedings of 34.International October Conference on Mining and Metallurgy},
edition = {1.},
keywords = {Lattice stability; ab initio calculations; complex structures},
language = {eng},
location = {Bor, Yugoslavia},
isbn = {86-80987-17-4},
pages = {564-569},
publisher = {University of Belgrade, Technical Faculty Bor, Yugoslavia},
title = {First principles calculations of lattice stabilities of complex structures},
year = {2002}
}
TY - JOUR
ID - 483595
AU - Vřešťál, Jan - Houserová, Jana - Šob, Mojmír
PY - 2002
TI - First principles calculations of lattice stabilities of complex structures
PB - University of Belgrade, Technical Faculty Bor, Yugoslavia
CY - Bor, Yugoslavia
SN - 8680987174
KW - Lattice stability
KW - ab initio calculations
KW - complex structures
N2 - The first principles calculation of total energies of complex phases have been addressed recently. The structural energy differences, calculated by FLAPW (Full potential augmented plane wave) method, enable us to utilise a more complex physical information about total energy of intermetallic phases and to propose a new model for their thermodyamic description. Our approach is based on two-sublattice model, similarly as for solid solution phases, but the structural energy differences for end-members in the metastable or unstable structures are obtained by means of first principles electronic structure calculations. Phase diagrams of Fe-Cr and Co-Cr systems containing the intermetallic sigma-phase (5 inequivalent lattice sites, 30 atoms in repeat cell) are described as an example of application of our new model.
ER -
VŘEŠŤÁL, Jan, Jana HOUSEROVÁ a Mojmír ŠOB. First principles calculations of lattice stabilities of complex structures. In \textit{Proceedings of 34.International October Conference on Mining and Metallurgy}. 1. vyd. Bor, Yugoslavia: University of Belgrade, Technical Faculty Bor, Yugoslavia, 2002, s.~564-569. ISBN~86-80987-17-4.
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