About: Application of ab initio electronic structure calculations for prediction of phase equilibria in superaustenitic steels

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About: Application of ab initio electronic structure calculations for prediction of phase equilibria in superaustenitic steels Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Our recent results of application of ab initio electronic structure calculations in modeling of phase equilibria for binary and ternary transition-metal systems containing complex intermetallic phases (Laves phase, sigma phase) are summarized. Examples of application of total energy differences calculated ab initio for sigma phase in the CALPHAD method for Cr-Mo and Cr-Fe-Mo systems are presented. The description of sigma phase, based on above-mentioned total energy differences for binary systems Cr-Fe, Cr-Ni, Fe-Ni, Fe-Mo, Cr-Mo, Cr-Fe-Ni and Cr-Fe-Mo systems is included into the thermodynamic database for calculation of phase equilibria in steels, developed earlier by some of the authors. Theoretical results obtained by new and older models are compared with new experimental data for superaustenitic (high-nickel-chromium) steels. Our recent results of application of ab initio electronic structure calculations in modeling of phase equilibria for binary and ternary transition-metal systems containing complex intermetallic phases (Laves phase, sigma phase) are summarized. Examples of application of total energy differences calculated ab initio for sigma phase in the CALPHAD method for Cr-Mo and Cr-Fe-Mo systems are presented. The description of sigma phase, based on above-mentioned total energy differences for binary systems Cr-Fe, Cr-Ni, Fe-Ni, Fe-Mo, Cr-Mo, Cr-Fe-Ni and Cr-Fe-Mo systems is included into the thermodynamic database for calculation of phase equilibria in steels, developed earlier by some of the authors. Theoretical results obtained by new and older models are compared with new experimental data for superaustenitic (high-nickel-chromium) steels. (en)
Title	Application of ab initio electronic structure calculations for prediction of phase equilibria in superaustenitic steels Application of ab initio electronic structure calculations for prediction of phase equilibria in superaustenitic steels (en)
skos:prefLabel	Application of ab initio electronic structure calculations for prediction of phase equilibria in superaustenitic steels Application of ab initio electronic structure calculations for prediction of phase equilibria in superaustenitic steels (en)
skos:notation	RIV/00216224:14330/06:00015434!RIV10-GA0-14330___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA106/03/1354), P(IBS2041105), Z(AV0Z20410507), Z(MSM0021622410)
http://linked.open...iv/cisloPeriodika	11
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Vřešťál, Jan Šob, Mojmír Kroupa, Aleš
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	465768
http://linked.open...ai/riv/idVysledku	RIV/00216224:14330/06:00015434
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Electronic structure; Phase diagrams; Steel; Intermetallic phases; Thermodynamic database (en)
http://linked.open.../riv/klicoveSlovo	Electronic structure Steel Intermetallic phases Phase diagrams Thermodynamic database
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[8A87263A525A]
http://linked.open...i/riv/nazevZdroje	Computational Materials Science
http://linked.open...in/vavai/riv/obor	BJ
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	The thermodynamic modelling of the behaviour of important secondary phases based on transition metals in modern materials Surfaces and interfaces in structural materials - applications of modern technologies and computer modelling
http://linked.open...UplatneniVysledku	2006
http://linked.open...v/svazekPeriodika	38
http://linked.open...iv/tvurceVysledku	Kroupa, Aleš Vřešťál, Jan Šob, Mojmír
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	0927-0256
number of pages	5 (xsd:int)
http://localhost/t...ganizacniJednotka	14330

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