About: Ab initio study of formation energy and magnetism of sigma phase in Cr–Fe and Cr

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	First-principles electronic structure calculations of total energy differences between the sigma phase and Reference States (RS) of pure constituents in Cr-Fe and Cr-Co systems performed by various methods are presented and compared with enthalpies of formation measured by calorimetry. Both measurements and calculations provide positive values of enthalpy of formation with respect to the RS. Negative values can be obtained when the pure constituents in the sigma phase structure are taken as the RS. Total energy differences of all sigma phase configurations involved are calculated at equilibriumvolumes, reproducing well the experimental energy of formation of the sigma phase. The magnetic configurations in Cr-Fe and Cr-Co are also investigated and the stabilizing effect of magnetic ordering in sigma phase at 0 K is demonstrated. It turns out that the magnetic moment depends on the type of the occupied sublattice and total composition of alloy. First-principles electronic structure calculations of total energy differences between the sigma phase and Reference States (RS) of pure constituents in Cr-Fe and Cr-Co systems performed by various methods are presented and compared with enthalpies of formation measured by calorimetry. Both measurements and calculations provide positive values of enthalpy of formation with respect to the RS. Negative values can be obtained when the pure constituents in the sigma phase structure are taken as the RS. Total energy differences of all sigma phase configurations involved are calculated at equilibriumvolumes, reproducing well the experimental energy of formation of the sigma phase. The magnetic configurations in Cr-Fe and Cr-Co are also investigated and the stabilizing effect of magnetic ordering in sigma phase at 0 K is demonstrated. It turns out that the magnetic moment depends on the type of the occupied sublattice and total composition of alloy. (en)
Title	Ab initio study of formation energy and magnetism of sigma phase in Cr–Fe and Cr–Co systems Ab initio study of formation energy and magnetism of sigma phase in Cr–Fe and Cr–Co systems (en)
skos:prefLabel	Ab initio study of formation energy and magnetism of sigma phase in Cr–Fe and Cr–Co systems Ab initio study of formation energy and magnetism of sigma phase in Cr–Fe and Cr–Co systems (en)
skos:notation	RIV/68081723:_____/10:00349408!RIV11-AV0-68081723
http://linked.open...avai/riv/aktivita	P V Z
http://linked.open...avai/riv/aktivity	P(OC 164), V, Z(AV0Z20410507)
http://linked.open...iv/cisloPeriodika	2
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	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	245083
http://linked.open...ai/riv/idVysledku	RIV/68081723:_____/10:00349408
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	ab initio calculations of sigma phases; energy of formation; magnetism (en)
http://linked.open.../riv/klicoveSlovo	magnetism ab initio calculations of sigma phases energy of formation
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[E75080CEA112]
http://linked.open...i/riv/nazevZdroje	Intermetallics
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	http://linked.opendata.cz/resource/domain/vavai/projekt/OC%20164
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	18
http://linked.open...iv/tvurceVysledku	Vřešťál, J. Šob, Mojmír Pavlů, Jana
http://linked.open...ain/vavai/riv/wos	000272413800002
http://linked.open...n/vavai/riv/zamer	Physical properties of advanced materials in relation to their microstructure and processing
issn	0966-9795
number of pages	9 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Ab initio study of formation energy and magnetism of sigma phase in Cr–Fe and Cr–Co systems Ab initio study of formation energy and magnetism of sigma phase in Cr–Fe and Cr–Co systems Ab initio study of formation energy and magnetism of sigma phase in Cr–Fe and Cr–Co systems

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