Ab initio calculations of lattice stability of sigma-phase and phase diagram in the Cr-Fe system

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F02%3A00006563" target="_blank" >RIV/00216224:14310/02:00006563 - isvavai.cz</a>
Alternative codes found
RIV/68081723:_____/02:07023089 RIV/00216224:14310/02:00025363
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Ab initio calculations of lattice stability of sigma-phase and phase diagram in the Cr-Fe system
Original language description
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.
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

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

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