Effect of segregated nonmagnetic sp-impurities on the properties of grain boundaries and surfaces in nickel

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F11%3A00050227" target="_blank" >RIV/00216224:14740/11:00050227 - isvavai.cz</a>

Alternative codes found

RIV/68081723:_____/11:00371688

Result on the web

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DOI - Digital Object Identifier

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Result language

čeština

Original language name

Vliv segregovaných nemagnetických sp-nečistot na vlastnosti hranic zrn a povrchů v niklu

Original language description

We present an ab initio study of segregation of 12 nonmagnetic sp impurities (Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb and Te) at the Sigma5(210) grain boundary (GB) and (210) free surface (FS) in fcc ferromagnetic nickel and analyze their effect on structure, magnetic and mechanical properties. We determine the preferred segregation sites of the impurity atoms, their segregation enthalpies and strengthening/embrittling energies with their decomposition into the chemical and mechanical components. We find that the value of mechanical component is dependent on the type of the stable segregation position and is nearly constant in each period. On the other hand the chemical component changes strongly within each period and is determined by the electronegativity of impurity atoms. Magnetically dead layers found at the impurity segregated GB and FS are caused by a strong hybridization of sp states of the impurities with the d states of nickel.

Czech name

Vliv segregovaných nemagnetických sp-nečistot na vlastnosti hranic zrn a povrchů v niklu

Czech description

We present an ab initio study of segregation of 12 nonmagnetic sp impurities (Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb and Te) at the Sigma5(210) grain boundary (GB) and (210) free surface (FS) in fcc ferromagnetic nickel and analyze their effect on structure, magnetic and mechanical properties. We determine the preferred segregation sites of the impurity atoms, their segregation enthalpies and strengthening/embrittling energies with their decomposition into the chemical and mechanical components. We find that the value of mechanical component is dependent on the type of the stable segregation position and is nearly constant in each period. On the other hand the chemical component changes strongly within each period and is determined by the electronegativity of impurity atoms. Magnetically dead layers found at the impurity segregated GB and FS are caused by a strong hybridization of sp states of the impurities with the d states of nickel.

Type

D - Article in proceedings

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

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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)

Publication year

2011

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection

Sborník doktorské konference: Víceúrovňový design pokrokových materiálů

ISBN

978-80-87434-04-8

ISSN

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e-ISSN

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Number of pages

10

Pages from-to

9-18

Publisher name

Ústav fyziky materiálů AVČR

Place of publication

Brno

Event location

Brno

Event date

Jan 1, 2011

Type of event by nationality

CST - Celostátní akce

UT code for WoS article

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