Ab initio determination of thermodynamic properties of metals and alloys and their use in phase diagram calculations.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F03%3A07033082" target="_blank" >RIV/68081723:_____/03:07033082 - 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 determination of thermodynamic properties of metals and alloys and their use in phase diagram calculations.

Popis výsledku v původním jazyce

Calculation of phase diagram by CALPHAD method requires an expression for the Gibbs energy, with respect to standard element reference states, as a function of temperature, pressure and composition that has to be known for any phase. The problem with dynamic instability appears at non-zero temperatures. In this case, the Gibbs energies have to be regarded as some effective values, when they are used in calculations of phase equilibria at different temperatures. Total energy differences between various structures constitute a part of Gibbs energy differences and can be reliably calculated from first-principles. The Fe-Mo phase diagram presented in this work has been reliably determined using ab initio total energy differences. The values of the enthalpyof formation of sigma-phase found on the basis of the phase equilibria calculations at higher temperature are compared with the energy of formation calculated by means of the LMTO-ASA and FLAPW methods.

Název v anglickém jazyce

Ab initio determination of thermodynamic properties of metals and alloys and their use in phase diagram calculations.

Popis výsledku anglicky

Calculation of phase diagram by CALPHAD method requires an expression for the Gibbs energy, with respect to standard element reference states, as a function of temperature, pressure and composition that has to be known for any phase. The problem with dynamic instability appears at non-zero temperatures. In this case, the Gibbs energies have to be regarded as some effective values, when they are used in calculations of phase equilibria at different temperatures. Total energy differences between various structures constitute a part of Gibbs energy differences and can be reliably calculated from first-principles. The Fe-Mo phase diagram presented in this work has been reliably determined using ab initio total energy differences. The values of the enthalpyof formation of sigma-phase found on the basis of the phase equilibria calculations at higher temperature are compared with the energy of formation calculated by means of the LMTO-ASA and FLAPW methods.

Druh

D - Stať ve sborníku

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2003

Kód důvěrnosti údajů

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

Název statě ve sborníku

CONGRESSO ANUAL DA ABM /58./.

ISBN

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ISSN

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e-ISSN

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Počet stran výsledku

11

Strana od-do

760-770

Název nakladatele

N/A

Místo vydání

Rio de Janeiro

Místo konání akce

Rio de Janeiro [BR]

Datum konání akce

21. 7. 2003

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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