| PAVLŮ, Jana, Jan VŘEŠŤÁL a Mojmír ŠOB. Re-modeling of Laves phases in the Cr-Nb and Cr-Ta systems using first-principles results. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD, 2009, roč. 33, č. 1, s. 179-186. ISSN 0364-5916. |
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@article{768454,
author = {Pavlů, Jana and Vřešťál, Jan and Šob, Mojmír},
article_location = {OXFORD},
article_number = {1},
keywords = {ab initio calculations; Laves phases; Chromium-Niobium system; Chromium-Tantalum system; Phase diagram},
language = {eng},
issn = {0364-5916},
journal = {CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY},
title = {Re-modeling of Laves phases in the Cr-Nb and Cr-Ta systems using first-principles results},
volume = {33},
year = {2009}
}
TY - JOUR
ID - 768454
AU - Pavlů, Jana - Vřešťál, Jan - Šob, Mojmír
PY - 2009
TI - Re-modeling of Laves phases in the Cr-Nb and Cr-Ta systems using first-principles results
JF - CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
VL - 33
IS - 1
SP - 179-186
EP - 179-186
PB - PERGAMON-ELSEVIER SCIENCE LTD
SN - 03645916
KW - ab initio calculations
KW - Laves phases
KW - Chromium-Niobium system
KW - Chromium-Tantalum system
KW - Phase diagram
N2 - Total energies of Laves phases Cr2X, CrX2, CrCr2 and XX2 (X=Nb,Ta) in all three structural forms C14, C15 and C36 have been calculated ab initio by pseudopotential VASP code with a complete relaxation of structural parameters. The calculated values were used in a two sublattice model for re modelling of Gibbs energies of Laves phases and subsequently for calculation of phase diagrams of Cr-Nb and Cr-Ta systems by CALPHAD method.
ER -
PAVLŮ, Jana, Jan VŘEŠŤÁL a Mojmír ŠOB. Re-modeling of Laves phases in the Cr-Nb and Cr-Ta systems using first-principles results. \textit{CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY}. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD, 2009, roč.~33, č.~1, s.~179-186. ISSN~0364-5916.
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