First-principles study of magnetism at grain boundaries in iron and nickel
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F08%3A00024422" target="_blank" >RIV/00216224:14310/08:00024422 - isvavai.cz</a>
Alternative codes found
RIV/68081723:_____/08:00318090
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
First-principles study of magnetism at grain boundaries in iron and nickel
Original language 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.We also calculated the segregation enthalpies of both impurities and confirmed the experimental fact that silicon is a substitutional and tin an interst
Czech name
Studium magnetismu na hranicích zrn v železe a niklu z prvních pricipů
Czech description
Geometrická a magnetická struktura plně relaxovaných symetrických sklonových hranic zrn (GB) Sigma5(310) v železe a Sigma5(210) v niklu byla studována pomocí prvoprincipielních výpočtů elektronové struktury. Byl zjištěn zřetelný nárůst magnetického momentu na obou hranicích zrn.
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2008
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review B
ISSN
1098-0121
e-ISSN
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Volume of the periodical
78
Issue of the periodical within the volume
5
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
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UT code for WoS article
000259368200074
EID of the result in the Scopus database
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