About: Ab initio study of energetics and magnetism of Fe, Co, and Ni along the trigonal deformation path

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A detailed theoretical study of structural and magnetic behavior of iron, cobalt, and nickel along the trigonal transformation paths at various volumes per atom is presented. The borderlines between various magnetic modification are shown for Fe and Ni. In the case of Ni, these phase boundaries between nonmagnetic and ferromagnetic phases occur even at the experimental value of volume per atom. On the other hand, Co keeps its ferromagnetic order in the whole region of the volume and shape deformation studied. Fe does not exhibit any transition between the ferromagnetic and nonmagnetic arrangement, but at low volumes per atom around the fcc structure, phase boundaries between the ferromagnetic high-spin, ferromagnetic low-spin, and antiferromagnetic states have been found. Fe and Co exhibit minima on the curve of the energy difference between ferromagnetic (FM) and nonmagnetic states in the same areas where Ni loses its FM ordering. A detailed theoretical study of structural and magnetic behavior of iron, cobalt, and nickel along the trigonal transformation paths at various volumes per atom is presented. The borderlines between various magnetic modification are shown for Fe and Ni. In the case of Ni, these phase boundaries between nonmagnetic and ferromagnetic phases occur even at the experimental value of volume per atom. On the other hand, Co keeps its ferromagnetic order in the whole region of the volume and shape deformation studied. Fe does not exhibit any transition between the ferromagnetic and nonmagnetic arrangement, but at low volumes per atom around the fcc structure, phase boundaries between the ferromagnetic high-spin, ferromagnetic low-spin, and antiferromagnetic states have been found. Fe and Co exhibit minima on the curve of the energy difference between ferromagnetic (FM) and nonmagnetic states in the same areas where Ni loses its FM ordering. (en)
Title	Ab initio study of energetics and magnetism of Fe, Co, and Ni along the trigonal deformation path Ab initio study of energetics and magnetism of Fe, Co, and Ni along the trigonal deformation path (en)
skos:prefLabel	Ab initio study of energetics and magnetism of Fe, Co, and Ni along the trigonal deformation path Ab initio study of energetics and magnetism of Fe, Co, and Ni along the trigonal deformation path (en)
skos:notation	RIV/68081723:_____/11:00371616!RIV12-AV0-68081723
http://linked.open...avai/predkladatel	Ústav fyziky materiálů AVČR, v.v.i.
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(ED1.1.00/02.0068), P(GA202/09/1786), P(GD106/09/H035), P(IAA100100920), P(OC10008), Z(AV0Z20410507), Z(MSM0021622410)
http://linked.open...iv/cisloPeriodika	18
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Friák, Martin Zelený, Martin 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	184275
http://linked.open...ai/riv/idVysledku	RIV/68081723:_____/11:00371616
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	electronic structure calculations; trigonal deformation; magnetism (en)
http://linked.open.../riv/klicoveSlovo	electronic structure calculations magnetism trigonal deformation
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[A9274EE3DE30]
http://linked.open...i/riv/nazevZdroje	Physical Review. B
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	Central european institute of technology Multiscale design of advanced materials Theoretical studies of grain boundaries with point defects and their aggregates Theoretical and experimental study of interfaces and martensitic phase transformations Strength and magnetism of nanocomposites
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	83
http://linked.open...iv/tvurceVysledku	Friák, Martin Zelený, Martin Šob, Mojmír
http://linked.open...ain/vavai/riv/wos	000290895700003
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	1098-0121
number of pages	7 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Ab initio study of energetics and magnetism of Fe, Co, and Ni along the trigonal deformation path Ab initio study of energetics and magnetism of Fe, Co, and Ni along the trigonal deformation path

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