About: Thermodynamic modelling and phonon calculations

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. 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. (en)
Title	Thermodynamic modelling and phonon calculations Thermodynamic modelling and phonon calculations (en)
skos:prefLabel	Thermodynamic modelling and phonon calculations Thermodynamic modelling and phonon calculations (en)
skos:notation	RIV/00216224:14740/14:00074444!RIV15-GA0-14740___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(GA14-15576S)
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Vřešťál, Jan Pavlů, Jana
http://linked.open.../riv/druhVysledku	O - Ostatní výsledky nezařaditelné do žádného z výše uvedených druhů výsledku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Středoevropský technologický institut
http://linked.open...dnocenehoVysledku	50384
http://linked.open...ai/riv/idVysledku	RIV/00216224:14740/14:00074444
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Phase equilibria at low temperatures; phonons; ab initio calculations (en)
http://linked.open.../riv/klicoveSlovo	phonons ab initio calculations Phase equilibria at low temperatures
http://linked.open...ontrolniKodProRIV	[B6FCADA276D9]
http://linked.open...in/vavai/riv/obor	BJ
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Komplexní studium fázových diagramů pokročilých kovových materiálů, kombinující ab initio a semiempirické modelování s experimentálními postupy
http://linked.open...UplatneniVysledku	2014
http://linked.open...iv/tvurceVysledku	Vřešťál, Jan Pavlů, Jana Wdowik, Urszula D.
http://localhost/t...ganizacniJednotka	14740

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