About: Stability of Laves Phases in the Cr Zr System

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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	Total energies of Laves phases with various occupations of inequivalent lattice sites in all three structural forms C14, C15 and C36 have been calculated ab initio by pseudopotential VASP code with a complete relaxation of all structural parameters. The relative stability of Cr2X polytypes is discussed. The calculated values were used in a two sublattice and three-sublattice models for re modelling of Gibbs energies of Laves phases and subsequently for the calculation of phase diagram of Cr Zr system by CALPHAD method. Comparison of phase diagrams obtained by our model using first principles results with previous treatments using empirical approach as well as with experimental phase equilibrium data is presented. Application of the structural energy differences (lattice stabilities) calculated ab initio provides a similarly good description of the phase diagram of the Cr-Zr system as previous studies, but much less adjustable parameters are needed for thermodynamic description of Laves phases Total energies of Laves phases with various occupations of inequivalent lattice sites in all three structural forms C14, C15 and C36 have been calculated ab initio by pseudopotential VASP code with a complete relaxation of all structural parameters. The relative stability of Cr2X polytypes is discussed. The calculated values were used in a two sublattice and three-sublattice models for re modelling of Gibbs energies of Laves phases and subsequently for the calculation of phase diagram of Cr Zr system by CALPHAD method. Comparison of phase diagrams obtained by our model using first principles results with previous treatments using empirical approach as well as with experimental phase equilibrium data is presented. Application of the structural energy differences (lattice stabilities) calculated ab initio provides a similarly good description of the phase diagram of the Cr-Zr system as previous studies, but much less adjustable parameters are needed for thermodynamic description of Laves phases (en)
Title	Stability of Laves Phases in the Cr Zr System Stability of Laves Phases in the Cr Zr System (en)
skos:prefLabel	Stability of Laves Phases in the Cr Zr System Stability of Laves Phases in the Cr Zr System (en)
skos:notation	RIV/68081723:_____/09:00325892!RIV10-AV0-68081723
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA106/07/1078), P(OC 164), Z(AV0Z20410507), Z(MSM0021622410)
http://linked.open...iv/cisloPeriodika	2
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Vřešťál, Jan Pavlů, Jana Šob, Mojmír
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	Ústav fyziky materiálů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	343319
http://linked.open...ai/riv/idVysledku	RIV/68081723:_____/09:00325892
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	ab initio calculations; Laves phases; phase diagrams (en)
http://linked.open.../riv/klicoveSlovo	Laves phases phase diagrams ab initio calculations
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[BAA0E834E7F7]
http://linked.open...i/riv/nazevZdroje	Calphad - Computer Coupling of Phase Diagrams and Thermochemistry
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Theoretical and experimental investigations of thermodynamic properties in transition metal based intermetallic phases http://linked.opendata.cz/resource/domain/vavai/projekt/OC%20164
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	33
http://linked.open...iv/tvurceVysledku	Vřešťál, Jan Šob, Mojmír Pavlů, Jana
http://linked.open...ain/vavai/riv/wos	000266897700012
http://linked.open...n/vavai/riv/zamer	Physical properties of advanced materials in relation to their microstructure and processing Physical and chemical properties of advanced materials and structures
issn	0364-5916
number of pages	6 (xsd:int)

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