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

J 2017

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

VŠIANSKÁ, Monika; Hana VÉMOLOVÁ a Mojmír ŠOB

Základní údaje

Originální název

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

Autoři

VŠIANSKÁ, Monika (203 Česká republika, domácí); Hana VÉMOLOVÁ (203 Česká republika, domácí) a Mojmír ŠOB (203 Česká republika, garant, domácí)

Vydání

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, BRISTOL, UK, IOP PUBLISHING LTD, 2017, 0965-0393

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

20506 Coating and films

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 1.793

Kód RIV

RIV/00216224:14740/17:00100047

Organizační jednotka

Středoevropský technologický institut

DOI

https://doi.org/10.1088/1361-651X/aa86bf

UT WoS

000413837100001

EID Scopus

2-s2.0-85034606296

Klíčová slova anglicky

grain boundary segregation; strengthening/embrittling energy; grain boundary magnetism; ab initio calculations; surface segregation

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 9. 3. 2018 14:35, Mgr. Pavla Foltynová, Ph.D.

Anotace

V originále

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.

Návaznosti

LM2015085, projekt VaV

Název: CERIT Scientific Cloud (Akronym: CERIT-SC)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CERIT Scientific Cloud

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020

Citovat

VŠIANSKÁ, Monika; Hana VÉMOLOVÁ a Mojmír ŠOB. Segregation of sp-impurities at grain boundaries and surfaces: comparison of fcc cobalt and nickel. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. BRISTOL, UK: IOP PUBLISHING LTD, 2017, roč. 25, č. 8, s. 085004-85043. ISSN 0965-0393. Dostupné z: https://doi.org/10.1088/1361-651X/aa86bf.

@article{1408648,
   author = {Všianská, Monika and Vémolová, Hana and Šob, Mojmír},
   article_location = {BRISTOL, UK},
   article_number = {8},
   doi = {https://doi.org/10.1088/1361-651X/aa86bf},
   keywords = {grain boundary segregation; strengthening/embrittling energy; grain boundary magnetism; ab initio calculations; surface segregation},
   language = {eng},
   issn = {0965-0393},
   journal = {MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING},
   title = {Segregation of sp-impurities at grain boundaries and surfaces: comparison of fcc cobalt and nickel},
   url = {http://iopscience.iop.org/article/10.1088/1361-651X/aa86bf/meta},
   volume = {25},
   year = {2017}
}

TY  - JOUR
ID  - 1408648
AU  - Všianská, Monika - Vémolová, Hana - Šob, Mojmír
PY  - 2017
TI  - Segregation of sp-impurities at grain boundaries and surfaces: comparison of fcc cobalt and nickel
JF  - MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
VL  - 25
IS  - 8
SP  - 085004
EP  - 085004
PB  - IOP PUBLISHING LTD
SN  - 09650393
KW  - grain boundary segregation
KW  - strengthening/embrittling energy
KW  - grain boundary magnetism
KW  - ab initio calculations
KW  - surface segregation
UR  - http://iopscience.iop.org/article/10.1088/1361-651X/aa86bf/meta
L2  - http://iopscience.iop.org/article/10.1088/1361-651X/aa86bf/meta
N2  - 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.
ER  -

VŠIANSKÁ, Monika; Hana VÉMOLOVÁ a Mojmír ŠOB. Segregation of sp-impurities at grain boundaries and surfaces: comparison of fcc cobalt and nickel. \textit{MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING}. BRISTOL, UK: IOP PUBLISHING LTD, 2017, roč.~25, č.~8, s.~085004-85043. ISSN~0965-0393. Dostupné z: https://doi.org/10.1088/1361-651X/aa86bf.

Přehled o publikaci