About: Structure and magnetism of clean and impurity-decorated grain boundaries in nickel from first principles

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We present a detailed theoretical study of segregation of sp-elements from the 3rd-5th period (Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb and Te) at the Sigma5(210) grain boundary (GB) in fcc FM Ni. Whereas there is a slight enhancement of magnetization at the clean GB and FS with respect to bulk nickel (3–7% and 24%, respectively), the studied impurities entirely kill or strongly reduce ferromagnetism at the GB so that magnetically dead layers are formed. We determine the preferred segregation sites at the GB for the impurities studied, their segregation enthalpies and strengthening/embrittling energies. We find interstitially segregated Si and P and substitutionally segregated Al as a GB cohesion enhancer, and interstitially segregated S, Ge, As, Se and substitutionally segregated Ga, In, Sn, Sb and Te as GB embrittlers in Ni. As there is very little experimental information on GB segregation in nickel most of the present results are theoretical predictions which may motivate future experimental work. We present a detailed theoretical study of segregation of sp-elements from the 3rd-5th period (Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb and Te) at the Sigma5(210) grain boundary (GB) in fcc FM Ni. Whereas there is a slight enhancement of magnetization at the clean GB and FS with respect to bulk nickel (3–7% and 24%, respectively), the studied impurities entirely kill or strongly reduce ferromagnetism at the GB so that magnetically dead layers are formed. We determine the preferred segregation sites at the GB for the impurities studied, their segregation enthalpies and strengthening/embrittling energies. We find interstitially segregated Si and P and substitutionally segregated Al as a GB cohesion enhancer, and interstitially segregated S, Ge, As, Se and substitutionally segregated Ga, In, Sn, Sb and Te as GB embrittlers in Ni. As there is very little experimental information on GB segregation in nickel most of the present results are theoretical predictions which may motivate future experimental work. (en)
Title	Structure and magnetism of clean and impurity-decorated grain boundaries in nickel from first principles Structure and magnetism of clean and impurity-decorated grain boundaries in nickel from first principles (en)
skos:prefLabel	Structure and magnetism of clean and impurity-decorated grain boundaries in nickel from first principles Structure and magnetism of clean and impurity-decorated grain boundaries in nickel from first principles (en)
skos:notation	RIV/68081723:_____/11:00366272!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), Z(AV0Z20410507), Z(MSM0021622410)
http://linked.open...vai/riv/dodaniDat	2012
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	Ústav fyziky materiálů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	232778
http://linked.open...ai/riv/idVysledku	RIV/68081723:_____/11:00366272
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	grain boundary; magnetism; segregation; nikel (en)
http://linked.open.../riv/klicoveSlovo	grain boundary nikel segregation magnetism
http://linked.open...ontrolniKodProRIV	[2BF7437F298A]
http://linked.open...v/mistoKonaniAkce	Brno
http://linked.open...i/riv/mistoVydani	Brno
http://linked.open...i/riv/nazevZdroje	XI. Pracovního setkání fyzikálních chemiků a elektrochemiků
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (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
http://linked.open...UplatneniVysledku	2011
http://linked.open...iv/tvurceVysledku	Šob, Mojmír Všianská, Monika
http://linked.open...vavai/riv/typAkce	EUR - Evropská
http://linked.open.../riv/zahajeniAkce	2011-06-01 (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	4 (xsd:int)
http://purl.org/ne...btex#hasPublisher	Mendelova zemědělská a lesnická univerzita v Brně
https://schema.org/isbn	978-80-7375-514-0
is http://linked.open...avai/riv/vysledek of	Structure and magnetism of clean and impurity-decorated grain boundaries in nickel from first principles Structure and magnetism of clean and impurity-decorated grain boundaries in nickel from first principles

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