Phase diagram calculation in Co-Cr system using ab initio determined lattice instability of sigma phase.

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F02%3A07033012" target="_blank" >RIV/68081723:_____/02:07033012 - isvavai.cz</a>
Alternative codes found
RIV/00216224:14330/02:00007685
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Phase diagram calculation in Co-Cr system using ab initio determined lattice instability of sigma phase.
Original language description
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. Total energies were calculated by Full-Potential Linear Augmented Plane Waves (FLAPW) method in the General GradientApproximation (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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/GA106%2F02%2F0877" target="_blank" >GA106/02/0877: Experimental and theoretical study of stability of intermetallic phases based on transition metals</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2002
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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