About: First-principles Calculations Results in Phase Diagram Construction

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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	Recent development of ab initio calculations makes it possible to use the total energy difference between pure element metastable structure and standard element structure for phase diagram construction also for complex intermetallic phases. The physical model of sigma-phase is proposed and tested on the Fe-Cr system, using data from literature for remaining phases. The model is based on the two sublattice model as for solid solution phase, but structure energy difference for pure components is based on the results of calculations of electronic structure from the first principles. Entropy part of Gibbs energy of elements in sigma-phase structure and excess Gibbs energy of mixing have to be still adjusted to phase equilibrium data. Recent development of ab initio calculations makes it possible to use the total energy difference between pure element metastable structure and standard element structure for phase diagram construction also for complex intermetallic phases. The physical model of sigma-phase is proposed and tested on the Fe-Cr system, using data from literature for remaining phases. The model is based on the two sublattice model as for solid solution phase, but structure energy difference for pure components is based on the results of calculations of electronic structure from the first principles. Entropy part of Gibbs energy of elements in sigma-phase structure and excess Gibbs energy of mixing have to be still adjusted to phase equilibrium data. (en)
Title	First-principles Calculations Results in Phase Diagram Construction First-principles Calculations Results in Phase Diagram Construction (en)
skos:prefLabel	First-principles Calculations Results in Phase Diagram Construction First-principles Calculations Results in Phase Diagram Construction (en)
skos:notation	RIV/00216224:14330/01:00005461!RIV/2002/MSM/143302/N
http://linked.open.../vavai/riv/strany	29
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(OC P3.10), P(OC P3.90)
http://linked.open...iv/cisloPeriodika	3-4
http://linked.open...vai/riv/dodaniDat	2002
http://linked.open...aciTvurceVysledku	Vřešťál, Jan
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Fakulta informatiky
http://linked.open...dnocenehoVysledku	680490
http://linked.open...ai/riv/idVysledku	RIV/00216224:14330/01:00005461
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	first-principles, thermodynamics, intermetallics, phase diagrams (en)
http://linked.open.../riv/klicoveSlovo	intermetallics phase diagrams thermodynamics first-principles
http://linked.open...odStatuVydavatele	YU - Svazová republika Jugoslávie
http://linked.open...ontrolniKodProRIV	[82126FC267A6]
http://linked.open...i/riv/nazevZdroje	Journal of Mining and Metallurgy
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	1 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	http://linked.opendata.cz/resource/domain/vavai/projekt/OC%20P3.10 http://linked.opendata.cz/resource/domain/vavai/projekt/OC%20P3.90
http://linked.open...UplatneniVysledku	2001
http://linked.open...v/svazekPeriodika	37
http://linked.open...iv/tvurceVysledku	Vřešťál, Jan
issn	1450-5339
number of pages	12 (xsd:int)
http://localhost/t...ganizacniJednotka	14330

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