About: Re-Modelling of Laves Phases in the Cr-Nb and Cr-Ta Systems Using First-Principles Results

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Total energies of Laves phases Cr2X, CrX2, CrCr2 and XX2 (X=Nb,Ta) in all three structural forms C14, C15 and C36 have been calculated ab initio by pseudopotential VASP code with a complete relaxation of structural parameters. The calculated values were used in a two sublattice model for re modelling of Gibbs energies of Laves phases and subsequently for calculation of phase diagrams of Cr Nb and Cr Ta systems by CALPHAD method. It turns out that application of ab initio calculated values of total energy of hypothetical “end members in a two sublattice model substantially simplifies the modelling and lowers the number of necessary parameters. Comparison of phase diagrams obtained by a model using first principles results with previous empirical approach as well as relative stability of Cr2X polytypes is presented. Total energies of Laves phases Cr2X, CrX2, CrCr2 and XX2 (X=Nb,Ta) in all three structural forms C14, C15 and C36 have been calculated ab initio by pseudopotential VASP code with a complete relaxation of structural parameters. The calculated values were used in a two sublattice model for re modelling of Gibbs energies of Laves phases and subsequently for calculation of phase diagrams of Cr Nb and Cr Ta systems by CALPHAD method. It turns out that application of ab initio calculated values of total energy of hypothetical “end members in a two sublattice model substantially simplifies the modelling and lowers the number of necessary parameters. Comparison of phase diagrams obtained by a model using first principles results with previous empirical approach as well as relative stability of Cr2X polytypes is presented. (en)
Title	Re-Modelling of Laves Phases in the Cr-Nb and Cr-Ta Systems Using First-Principles Results Re-Modelling of Laves Phases in the Cr-Nb and Cr-Ta Systems Using First-Principles Results (en)
skos:prefLabel	Re-Modelling of Laves Phases in the Cr-Nb and Cr-Ta Systems Using First-Principles Results Re-Modelling of Laves Phases in the Cr-Nb and Cr-Ta Systems Using First-Principles Results (en)
skos:notation	RIV/68081723:_____/09:00325891!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	1
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	338898
http://linked.open...ai/riv/idVysledku	RIV/68081723:_____/09:00325891
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	[32F0FF4D0A29]
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	000265006900023
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	8 (xsd:int)

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