About: Ab initio study of segregation of impurities at grain boundaries and surfaces in nickel

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We have studied segregation and embrittling potency of elements of the 3rd, 4th and 5th period (Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb and Te) at the S5(210) grain boundary (GB) in fcc nickel and the segregation of these impurities at the (210) free surface (FS). Full relaxation of the geometric configuration of the GB and FS without and with impurities has been performed and the effect of impurities on the distribution of magnetic moments has been analysed. We determined the embrittling potency energy from the difference between the GB and FS binding energies on the basis of the Rice-Wang model; here a positive/negative value of the embrittling potency energy means that the solute atom has the embrittling/strengthening effect on the GB. All substitutionally segregated impurities studied are GB embrittlers in Ni. We have studied segregation and embrittling potency of elements of the 3rd, 4th and 5th period (Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb and Te) at the S5(210) grain boundary (GB) in fcc nickel and the segregation of these impurities at the (210) free surface (FS). Full relaxation of the geometric configuration of the GB and FS without and with impurities has been performed and the effect of impurities on the distribution of magnetic moments has been analysed. We determined the embrittling potency energy from the difference between the GB and FS binding energies on the basis of the Rice-Wang model; here a positive/negative value of the embrittling potency energy means that the solute atom has the embrittling/strengthening effect on the GB. All substitutionally segregated impurities studied are GB embrittlers in Ni. (en)
Title	Ab initio study of segregation of impurities at grain boundaries and surfaces in nickel Ab initio study of segregation of impurities at grain boundaries and surfaces in nickel (en)
skos:prefLabel	Ab initio study of segregation of impurities at grain boundaries and surfaces in nickel Ab initio study of segregation of impurities at grain boundaries and surfaces in nickel (en)
skos:notation	RIV/00216224:14310/09:00028829!RIV10-MSM-14310___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA202/09/1786), P(GD106/09/H035), P(IAA100100920), Z(AV0Z20410507), Z(MSM0021622410)
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Všianská, Monika Šob, Mojmír
http://linked.open.../riv/druhVysledku	D - Článek ve sborníku
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	301686
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/09:00028829
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	segregation grain boundaries nickel (en)
http://linked.open.../riv/klicoveSlovo	segregation grain boundaries nickel
http://linked.open...ontrolniKodProRIV	[9D26C7ED7A25]
http://linked.open...v/mistoKonaniAkce	Brno
http://linked.open...i/riv/mistoVydani	Brno
http://linked.open...i/riv/nazevZdroje	Sborník příspěvků IX. Pracovního setkání fyzikálních chemiků a elektrochemiků
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	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
http://linked.open...UplatneniVysledku	2009
http://linked.open...iv/tvurceVysledku	Šob, Mojmír Všianská, Monika
http://linked.open...vavai/riv/typAkce	EUR - Evropská
http://linked.open.../riv/zahajeniAkce	2009-06-29 (xsd:date)
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
number of pages	2 (xsd:int)
http://purl.org/ne...btex#hasPublisher	Masarykova univerzita
https://schema.org/isbn	978-80-7375-309-2
http://localhost/t...ganizacniJednotka	14310
is http://linked.open...avai/riv/vysledek of	Ab initio study of segregation of impurities at grain boundaries and surfaces in nickel Ab initio study of segregation of impurities at grain boundaries and surfaces in nickel Ab initio study of segregation of impurities at grain boundaries and surfaces in nickel Ab initio study of segregation of impurities at grain boundaries and surfaces in nickel

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