The effect of vacancies on grain boundary segregation in ferromagnetic fcc Ni

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F20%3A00531183" target="_blank" >RIV/68081723:_____/20:00531183 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216224:14310/20:00116221

Výsledek na webu

<a href="https://www.mdpi.com/2079-4991/10/4/691" target="_blank" >https://www.mdpi.com/2079-4991/10/4/691</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/nano10040691" target="_blank" >10.3390/nano10040691</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The effect of vacancies on grain boundary segregation in ferromagnetic fcc Ni

Popis výsledku v původním jazyce

This work presents a comprehensive and detailed ab initio study of interactions between the tilt 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.

Název v anglickém jazyce

The effect of vacancies on grain boundary segregation in ferromagnetic fcc Ni

Popis výsledku anglicky

This work presents a comprehensive and detailed ab initio study of interactions between the tilt 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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Nanomaterials

ISSN

2079-4991

e-ISSN

—

Svazek periodika

10

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

40

Strana od-do

691

Kód UT WoS článku

000539577200094

EID výsledku v databázi Scopus

2-s2.0-85083505039