Thermodynamic modelling and phonon calculations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F14%3A00074444" target="_blank" >RIV/00216224:14740/14:00074444 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Thermodynamic modelling and phonon calculations
Original language description
Ab initio methods can provide information on formation energies of both intermetallic phases and hypothetical structures of pure elements. To compare these theoretical data calculated at 0 K with experiments performed at higher temperatures, the extension of SGTE Gibbs energy expression is used. The method is based on the Einstein formula for the temperature dependence of heat capacity depending on Debye temperature, which can be determined from calculations. Further important contribution of phonon spectra is prediction of mechanical stability of hypothetical phases which has to be included in thermodynamic modelling.
Czech name
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Czech description
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Classification
Type
O - Miscellaneous
CEP classification
BJ - Thermodynamics
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GA14-15576S" target="_blank" >GA14-15576S: Complex study of phase diagrams of advanced metallic materials, combining ab initio and semiempirical modelling with experimental methods</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů