Re-Modelling of Laves Phases in the Cr-Nb and Cr-Ta Systems Using First-Principles Results
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F09%3A00325891" target="_blank" >RIV/68081723:_____/09:00325891 - isvavai.cz</a>
Result on the web
—
DOI - Digital Object Identifier
—
Alternative languages
Result language
angličtina
Original language name
Re-Modelling of Laves Phases in the Cr-Nb and Cr-Ta Systems Using First-Principles Results
Original language description
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 wereused 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. It turns out that application of ab initio calculated values of total energy of hypothetical ?end members in a two sublattice model substantially simplifies the modelling and lowers the number of necessary parameters. Comparison of phase diagrams obtained by a model using first principles results with previous empirical approach as well as relative stability of Cr2X polytypes is presented.
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
—
Result continuities
Project
<a href="/en/project/GA106%2F07%2F1078" target="_blank" >GA106/07/1078: Theoretical and experimental investigations of thermodynamic properties in transition metal based intermetallic phases</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2009
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Calphad - Computer Coupling of Phase Diagrams and Thermochemistry
ISSN
0364-5916
e-ISSN
—
Volume of the periodical
33
Issue of the periodical within the volume
1
Country of publishing house
GB - UNITED KINGDOM
Number of pages
8
Pages from-to
—
UT code for WoS article
000265006900023
EID of the result in the Scopus database
—