About: First-principles study of magnetism at grain boundaries in iron and nickel

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The geometric and magnetic structures of fully relaxed symmetrical tilt Sigma5(310) grain boundaries (GBs) in iron and Sigma5(210) GBs in nickel have been investigated using density-functional theory. We found for both GBs an enhancement of the local magnetic moments of atoms in the GB plane (2.55 mu_B for iron and 0.67 mu_B for nickel) which is correlated with the larger local atomic volume compared to the bulk. At larger distances from the GB the variation of the local magnetic moments follows the changes in the exchange splitting in the spin-polarized local density of states imposed by the local variations in the atomic geometry. When Si and Sn impurity atoms in interstitial or substitutional positions appear at the Sigma 5(310) GB in iron, the local magnetic moments of iron atoms are reduced for silicon and almost unchanged for tin. The geometric and magnetic structures of fully relaxed symmetrical tilt Sigma5(310) grain boundaries (GBs) in iron and Sigma5(210) GBs in nickel have been investigated using density-functional theory. We found for both GBs an enhancement of the local magnetic moments of atoms in the GB plane (2.55 mu_B for iron and 0.67 mu_B for nickel) which is correlated with the larger local atomic volume compared to the bulk. At larger distances from the GB the variation of the local magnetic moments follows the changes in the exchange splitting in the spin-polarized local density of states imposed by the local variations in the atomic geometry. When Si and Sn impurity atoms in interstitial or substitutional positions appear at the Sigma 5(310) GB in iron, the local magnetic moments of iron atoms are reduced for silicon and almost unchanged for tin. (en)
Title	First-principles study of magnetism at grain boundaries in iron and nickel First-principles study of magnetism at grain boundaries in iron and nickel (en)
skos:prefLabel	First-principles study of magnetism at grain boundaries in iron and nickel First-principles study of magnetism at grain boundaries in iron and nickel (en)
skos:notation	RIV/00216224:14310/08:00024422!RIV10-MSM-14310___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA202/06/1509), P(GD106/05/H008), P(IAA1041302), P(OC 147), Z(AV0Z20410507), Z(MSM0021622410)
http://linked.open...iv/cisloPeriodika	5
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Čák, Miroslav 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	Masarykova univerzita / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	368122
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/08:00024422
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	electronic structure; grain boundaries; magnetism (en)
http://linked.open.../riv/klicoveSlovo	electronic structure magnetism grain boundaries
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[140A1717907B]
http://linked.open...i/riv/nazevZdroje	Physical Review B
http://linked.open...in/vavai/riv/obor	BM
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%20147 Multiscale design of advanced materials Theoretical studies of structure and magnetic properties of internal interfaces in metallic materials Mechanical properties of advanced materials and stability of higher-energy phases
http://linked.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	78
http://linked.open...iv/tvurceVysledku	Šob, Mojmír Hafner, J. Čák, Miroslav
http://linked.open...ain/vavai/riv/wos	000259368200074
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	10 (xsd:int)
http://localhost/t...ganizacniJednotka	14310

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