Segregation of sp-impurities at grain boundaries and surfaces: comparison of fcc cobalt and nickel

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F17%3A00481166" target="_blank" >RIV/68081723:_____/17:00481166 - isvavai.cz</a>

Alternative codes found

RIV/00216224:14740/17:00100047

Result on the web

<a href="http://dx.doi.org/10.1088/1361-651X/aa86bf" target="_blank" >http://dx.doi.org/10.1088/1361-651X/aa86bf</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/1361-651X/aa86bf" target="_blank" >10.1088/1361-651X/aa86bf</a>

Result language

angličtina

Original language name

Segregation of sp-impurities at grain boundaries and surfaces: comparison of fcc cobalt and nickel

Original language description

We perform systematic ab initio investigations of the segregation of 12 nonmagnetic sp-impurities (Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb and Te) at the Sigma 5 (210) grain boundary (GB) and (210) free surface (FS) in fcc ferromagnetic cobalt and analyse their effect on structural, magnetic and mechanical properties, the results are compared with those obtained previously for nickel. It turns out that there is a slight enhancement of magnetization at the clean GB and FS with respect to bulk cobalt (4.7% and 17%, respectively). However, segregated sp-impurities sharply reduce this magnetization. As shown previously, in nickel most of the above impurities nearly destroy or substantially reduce the magnetic moments at the FS and, when segregated interstitially (i.e. Si, P, S, Ge, As, and Se), also at the GB, so that they provide atomically thin, magnetically dead layers, which may be very desirable in spintronics. The reduction of magnetic moments at the Sigma 5(210) GB in fcc ferromagnetic cobalt is, in absolute values, very similar to that in nickel. However, as the magnetic moment in bulk cobalt is higher, we do not observe magnetically dead layers here. Further, we find the preferred segregation sites at the Sigma 5(210) GB for the sp-impurities studied, and their segregation enthalpies and strengthening/embrittling energies with their decomposition into their chemical and mechanical components. It turns out that interstitially segregated Si is a GB cohesion enhancer, and interstitially segregated P, S, Ge, As, and Se and substitutionally segregated Al, Ga, In, Sn, Sb and Te are GB embrittlers in fcc cobalt. As there is essentially no experimental information on GB segregation in cobalt, most of the present results are theoretical predictions which may motivate future experimental work.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

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)

Publication year

2017

Confidentiality

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

Name of the periodical

Modelling and Simulation in Materials Science and Engineering

ISSN

0965-0393

e-ISSN

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Volume of the periodical

25

Issue of the periodical within the volume

8

Country of publishing house

GB - UNITED KINGDOM

Number of pages

40

Pages from-to

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UT code for WoS article

000413837100001

EID of the result in the Scopus database

2-s2.0-85034606296