| HOUSEROVÁ, Jana, Jan VŘEŠŤÁL, Martin FRIÁK and Mojmír ŠOB. Phase diagram calculation in Co-Cr system using ab initio determined lattice instability of sigma phase. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD, 2002, vol. 26, No 4, p. 513-522. ISSN 0364-5916. |
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@article{485928,
author = {Houserová, Jana and Vřešťál, Jan and Friák, Martin and Šob, Mojmír},
article_location = {OXFORD},
article_number = {4},
keywords = {THERMODYNAMIC EVALUATION; COBALT; CHROMIUM},
language = {eng},
issn = {0364-5916},
journal = {CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY},
title = {Phase diagram calculation in Co-Cr system using ab initio determined lattice instability of sigma phase},
volume = {26},
year = {2002}
}
TY - JOUR
ID - 485928
AU - Houserová, Jana - Vřešťál, Jan - Friák, Martin - Šob, Mojmír
PY - 2002
TI - Phase diagram calculation in Co-Cr system using ab initio determined lattice instability of sigma phase
JF - CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
VL - 26
IS - 4
SP - 513-522
EP - 513-522
PB - PERGAMON-ELSEVIER SCIENCE LTD
SN - 03645916
KW - THERMODYNAMIC EVALUATION
KW - COBALT
KW - CHROMIUM
N2 - The calculations of phase equilibria in the Co-Cr system were performed using the CALPHAD method on the basis of a new two-sublattices model of sigma phase. This model enables us to utilise the results of ab initio calculations of total energy differences between the sigma phase structure and the Standard Element Reference (SER) structures of pure metal at the relaxed lattice parameters (Delta(o)E(i)(sigma-SER)). Total energies were calculated by Full-Potential Linear Augmented Plane Waves (FLAPW) method in the General Gradient Approximation (GGA). The entropy contribution to the Gibbs energy of the pure elements in the sigma phase structure, and the excess Gibbs energy of mixing of the sigma phase were adjusted to the experimental phase equilibrium data.
ER -
HOUSEROVÁ, Jana, Jan VŘEŠŤÁL, Martin FRIÁK and Mojmír ŠOB. Phase diagram calculation in Co-Cr system using ab initio determined lattice instability of sigma phase. \textit{CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY}. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD, 2002, vol.~26, No~4, p.~513-522. ISSN~0364-5916.
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