Ab initio calculations of stability of phases and construction of phase diagrams

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F02%3A00007327" target="_blank" >RIV/00216224:14310/02:00007327 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Ab initio calculations of stability of phases and construction of phase diagrams

Popis výsledku v původním jazyce

The first principles computations of the total energies of complex phases had been addressed recently. The lattice stability difference (difference between Gibbs energy of complex structure and Gibbs energy of standard element reference (SER) structure),calculated by FLAPW (Full potential linear augmented plane wave) method at equilibrium (relaxed) volume, enable us to use full physical information about total energy of intermetallic phase and to propose new model for its thermodynamic description. This model is based on the two sublattice model as for solid solution phase, but the lattice stability difference for end-members in the metastable or unstable structure is based on the results of calculations of electronic structure from the first principles mentioned above. Phase diagram with intermetallic sigma-phase (tetragonal lattice with 5 inequivalent lattice sites, 30 atoms in repeat cell), described by proposed model, will be presented as an example in the case of Fe-Cr and Co-Cr

Název v anglickém jazyce

Ab initio calculations of stability of phases and construction of phase diagrams

Popis výsledku anglicky

The first principles computations of the total energies of complex phases had been addressed recently. The lattice stability difference (difference between Gibbs energy of complex structure and Gibbs energy of standard element reference (SER) structure),calculated by FLAPW (Full potential linear augmented plane wave) method at equilibrium (relaxed) volume, enable us to use full physical information about total energy of intermetallic phase and to propose new model for its thermodynamic description. This model is based on the two sublattice model as for solid solution phase, but the lattice stability difference for end-members in the metastable or unstable structure is based on the results of calculations of electronic structure from the first principles mentioned above. Phase diagram with intermetallic sigma-phase (tetragonal lattice with 5 inequivalent lattice sites, 30 atoms in repeat cell), described by proposed model, will be presented as an example in the case of Fe-Cr and Co-Cr

Druh

D - Stať ve sborníku

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GA106%2F02%2F0877" target="_blank" >GA106/02/0877: Experimentální a teoretické studium stability intermetalických fází na bázi transitivních kovů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2002

Kód důvěrnosti údajů

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

Název statě ve sborníku

Proceedings of VIII.Seminar Diffusion and Thermodynamics of Materials

ISBN

80-210-2934-X

ISSN

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e-ISSN

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Počet stran výsledku

4

Strana od-do

107

Název nakladatele

Masaryk University Brno

Místo vydání

Brno

Místo konání akce

4.-6.9.2002, Brno

Datum konání akce

1. 1. 2002

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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