First-principles Calculations Results in Phase Diagram Construction

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14330%2F01%3A00005461" target="_blank" >RIV/00216224:14330/01:00005461 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

First-principles Calculations Results in Phase Diagram Construction

Original language description

Recent development of ab initio calculations makes it possible to use the total energy difference between pure element metastable structure and standard element structure for phase diagram construction also for complex intermetallic phases. The physicalmodel of sigma-phase is proposed and tested on the Fe-Cr system, using data from literature for remaining phases. The model is based on the two sublattice model as for solid solution phase, but structure energy difference for pure components is based onthe results of calculations of electronic structure from the first principles. Entropy part of Gibbs energy of elements in sigma-phase structure and excess Gibbs energy of mixing have to be still adjusted to phase equilibrium data.

Czech name

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Czech description

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Type

J_x - 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

2001

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Mining and Metallurgy

ISSN

1450-5339

e-ISSN

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Volume of the periodical

37

Issue of the periodical within the volume

3-4

Country of publishing house

YU -

Number of pages

12

Pages from-to

29

UT code for WoS article

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EID of the result in the Scopus database

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