The Effect of Vacancies on Grain Boundary Segregation in
Ferromagnetic fcc Ni

J 2020

The Effect of Vacancies on Grain Boundary Segregation in Ferromagnetic fcc Ni

MAZALOVÁ, Martina; Monika VŠIANSKÁ; Jana PAVLŮ a Mojmír ŠOB

Základní údaje

Originální název

The Effect of Vacancies on Grain Boundary Segregation in Ferromagnetic fcc Ni

Autoři

MAZALOVÁ, Martina; Monika VŠIANSKÁ; Jana PAVLŮ a Mojmír ŠOB

Vydání

Nanomaterials, Basel, MDPI, 2020, 2079-4991

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

21001 Nano-materials

Stát vydavatele

Švýcarsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 5.076

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/20:00116221

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

fcc Ni; tilt Sigma 5(210) grain boundary; vacancy; Si and Al impurity; grain boundary energy; segregation energy; defects binding energies; magnetism

Štítky

14313010, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 30. 4. 2021 18:02, Mgr. Marie Novosadová Šípková, DiS.

Anotace

V originále

This work presents a comprehensive and detailed ab initio study of interactions between the tilt Sigma 5(210) grain boundary (GB), impurities X (X = Al, Si) and vacancies (Va) in ferromagnetic fcc nickel. To obtain reliable results, two methods of structure relaxation were employed: the automatic full relaxation and the finding of the minimum energy with respect to the lattice dimensions perpendicular to the GB plane and positions of atoms. Both methods provide comparable results. The analyses of the following phenomena are provided: the influence of the lattice defects on structural properties of material such as lattice parameters, the volume per atom, interlayer distances and atomic positions; the energies of formation of particular structures with respect to the standard element reference states; the stabilization/destabilization effects of impurities (in substitutional (s) as well as in tetragonal (iT) and octahedral (iO) interstitial positions) and of vacancies in both the bulk material and material with GBs; a possibility of recombination of Si-(i)+Va defect to Si-(s) one with respect to the Va position; the total energy of formation of GB and Va; the binding energies between the lattice defects and their combinations; impurity segregation energies and the effect of Va on them; magnetic characteristics in the presence of impurities, vacancies and GBs. As there is very little experimental information on the interaction between impurities, vacancies and GBs in fcc nickel, 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

90042, velká výzkumná infrastruktura

Název: CESNET II

90070, velká výzkumná infrastruktura

Název: IT4Innovations

Citovat

MAZALOVÁ, Martina; Monika VŠIANSKÁ; Jana PAVLŮ a Mojmír ŠOB. The Effect of Vacancies on Grain Boundary Segregation in Ferromagnetic fcc Ni. Nanomaterials. Basel: MDPI, 2020, roč. 10, č. 4, s. 1-40. ISSN 2079-4991. Dostupné z: https://doi.org/10.3390/nano10040691.

@article{1674521,
   author = {Mazalová, Martina and Všianská, Monika and Pavlů, Jana and Šob, Mojmír},
   article_location = {Basel},
   article_number = {4},
   doi = {https://doi.org/10.3390/nano10040691},
   keywords = {fcc Ni; tilt Sigma 5(210) grain boundary; vacancy; Si and Al impurity; grain boundary energy; segregation energy; defects binding energies; magnetism},
   language = {eng},
   issn = {2079-4991},
   journal = {Nanomaterials},
   title = {The Effect of Vacancies on Grain Boundary Segregation in Ferromagnetic fcc Ni},
   url = {https://www.mdpi.com/2079-4991/10/4/691},
   volume = {10},
   year = {2020}
}

TY  - JOUR
ID  - 1674521
AU  - Mazalová, Martina - Všianská, Monika - Pavlů, Jana - Šob, Mojmír
PY  - 2020
TI  - The Effect of Vacancies on Grain Boundary Segregation in Ferromagnetic fcc Ni
JF  - Nanomaterials
VL  - 10
IS  - 4
SP  - 1-40
EP  - 1-40
PB  - MDPI
SN  - 20794991
KW  - fcc Ni
KW  - tilt Sigma 5(210) grain boundary
KW  - vacancy
KW  - Si and Al impurity
KW  - grain boundary energy
KW  - segregation energy
KW  - defects binding energies
KW  - magnetism
UR  - https://www.mdpi.com/2079-4991/10/4/691
L2  - https://www.mdpi.com/2079-4991/10/4/691
N2  - This work presents a comprehensive and detailed ab initio study of interactions between the tilt Sigma 5(210) grain boundary (GB), impurities X (X = Al, Si) and vacancies (Va) in ferromagnetic fcc nickel. To obtain reliable results, two methods of structure relaxation were employed: the automatic full relaxation and the finding of the minimum energy with respect to the lattice dimensions perpendicular to the GB plane and positions of atoms. Both methods provide comparable results. The analyses of the following phenomena are provided: the influence of the lattice defects on structural properties of material such as lattice parameters, the volume per atom, interlayer distances and atomic positions; the energies of formation of particular structures with respect to the standard element reference states; the stabilization/destabilization effects of impurities (in substitutional (s) as well as in tetragonal (iT) and octahedral (iO) interstitial positions) and of vacancies in both the bulk material and material with GBs; a possibility of recombination of Si-(i)+Va defect to Si-(s) one with respect to the Va position; the total energy of formation of GB and Va; the binding energies between the lattice defects and their combinations; impurity segregation energies and the effect of Va on them; magnetic characteristics in the presence of impurities, vacancies and GBs. As there is very little experimental information on the interaction between impurities, vacancies and GBs in fcc nickel, most of the present results are theoretical predictions, which may motivate future experimental work.
ER  -

MAZALOVÁ, Martina; Monika VŠIANSKÁ; Jana PAVLŮ a Mojmír ŠOB. The Effect of Vacancies on Grain Boundary Segregation in Ferromagnetic fcc Ni. \textit{Nanomaterials}. Basel: MDPI, 2020, roč.~10, č.~4, s.~1-40. ISSN~2079-4991. Dostupné z: https://doi.org/10.3390/nano10040691.

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