| HOUSEROVÁ, Jana, Martin FRIÁK, Mojmír ŠOB and Jan VŘEŠŤÁL. Ab initio calculations of lattice stability of sigma-phase and phase diagram in the Cr-Fe system. Computational Materials Science. Oxford: Elsevier Science, 2002, vol. 2002, No 4, p. 562-569. ISSN 0927-0256. |
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@article{406060,
author = {Houserová, Jana and Friák, Martin and Šob, Mojmír and Vřešťál, Jan},
article_location = {Oxford},
article_number = {4},
keywords = {Phase diagram;ab initio; sigma-phase; Fe; Cr; lattice stability},
language = {eng},
issn = {0927-0256},
journal = {Computational Materials Science},
title = {Ab initio calculations of lattice stability of sigma-phase and phase diagram in the Cr-Fe system},
volume = {2002},
year = {2002}
}
TY - JOUR
ID - 406060
AU - Houserová, Jana - Friák, Martin - Šob, Mojmír - Vřešťál, Jan
PY - 2002
TI - Ab initio calculations of lattice stability of sigma-phase and phase diagram in the Cr-Fe system
JF - Computational Materials Science
VL - 2002
IS - 4
SP - 562
EP - 562
PB - Elsevier Science
SN - 09270256
KW - Phase diagram;ab initio
KW - sigma-phase
KW - Fe
KW - Cr
KW - lattice stability
N2 - Total energy of pure metals in the sigma-phase structure and in the standard element reference (SER) structure were calculated by full-potential linear augmented plane waves (FLAPW) method in the General Gradient Approximation (GGA) at the equilibrium volume of all phases. Relaxation of lattice parameters of sigma-phase and SER structure were performed. The difference of total energy of sigma-phase and of standard element phase for pure constituents was used in a new two-sublattice model of sigma-phase, which was subsequently employed for calculation of phase diagram. Entropy term of Gibbs energy of elements in sigma-phase structure and excess Gibbs energy of mixing of sigma-phase have still to be adjusted to the experimental phase equilibrium data. This procedure was tested on the Fe-Cr system.
ER -
HOUSEROVÁ, Jana, Martin FRIÁK, Mojmír ŠOB and Jan VŘEŠŤÁL. Ab initio calculations of lattice stability of sigma-phase and phase diagram in the Cr-Fe system. \textit{Computational Materials Science}. Oxford: Elsevier Science, 2002, vol.~2002, No~4, p.~562-569. ISSN~0927-0256.
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