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

Result code in 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>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Ab initio determination of thermodynamic properties of metals and alloys and their use in phase diagram calculations.
Original language description
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.
Czech name
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Czech description
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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)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2003
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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