About: Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers

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About: Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers Goto Sponge NotDistinct Permalink

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	A detailed theoretical study of magnetic behavior of iron along the bcc-fcc (Bain's) transformation paths at various atomic volumes, using both the local spin density approximation (LSDA) and the generalized gradient approximation (GGA), is presented. The total energies are calculated by spin-polarized full-potential LAPW method and are displayed in contour plots as functions of tetragonal distortion $c/a$ and volume; borderlines between various magnetic phases are shown. Stability of tetragonal magnetic phases of $\gamma$-Fe is discussed. The topology of phase boundaries between the ferromagnetic and antiferromagnetic phase is somewhat similar in LSDA and GGA, however, the LSDA fails to reproduce correctly the ferromagnetic bcc ground state and yields the ferromagnetic and antiferromagnetic tetragonal states at too low volume. The calculated phase boundaries are used to predict the lattice parameters and magnetic states of iron overlayers on various (001) substrates. A detailed theoretical study of magnetic behavior of iron along the bcc-fcc (Bain's) transformation paths at various atomic volumes, using both the local spin density approximation (LSDA) and the generalized gradient approximation (GGA), is presented. The total energies are calculated by spin-polarized full-potential LAPW method and are displayed in contour plots as functions of tetragonal distortion $c/a$ and volume; borderlines between various magnetic phases are shown. Stability of tetragonal magnetic phases of $\gamma$-Fe is discussed. The topology of phase boundaries between the ferromagnetic and antiferromagnetic phase is somewhat similar in LSDA and GGA, however, the LSDA fails to reproduce correctly the ferromagnetic bcc ground state and yields the ferromagnetic and antiferromagnetic tetragonal states at too low volume. The calculated phase boundaries are used to predict the lattice parameters and magnetic states of iron overlayers on various (001) substrates. (en)
Title	Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers (en)
skos:prefLabel	Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers (en)
skos:notation	RIV/00216224:14310/01:00005054!RIV/2002/MSM/143102/N
http://linked.open.../vavai/riv/strany	052405-1
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA106/99/1178), P(ME 264), Z(AV0Z2041904)
http://linked.open...iv/cisloPeriodika	63
http://linked.open...vai/riv/dodaniDat	2002
http://linked.open...aciTvurceVysledku	Friák, Martin
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 / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	672388
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/01:00005054
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Ab initio, iron, overlayer, phase boundaries (en)
http://linked.open.../riv/klicoveSlovo	iron Ab initio overlayer phase boundaries
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[11A6AFA15214]
http://linked.open...i/riv/nazevZdroje	Physical Review B
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	Experimental and theoretical studies of grain boundary segregation http://linked.opendata.cz/resource/domain/vavai/projekt/ME%20264
http://linked.open...UplatneniVysledku	2001
http://linked.open...v/svazekPeriodika	2001
http://linked.open...iv/tvurceVysledku	Friák, Martin Šob, Mojmír Vitek, Václav
http://linked.open...n/vavai/riv/zamer	Behavior and properties of metallic and non-metallic materials in relation to their structure, research on processes leading to degradation of material quality
issn	0163-1829
number of pages	4 (xsd:int)
http://localhost/t...ganizacniJednotka	14310

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