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

Result code in 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>

Alternative codes found

RIV/00216224:14310/20:00116221

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

—

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

—

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

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

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

Name of the periodical

Nanomaterials

ISSN

2079-4991

e-ISSN

—

Volume of the periodical

10

Issue of the periodical within the volume

4

Country of publishing house

CH - SWITZERLAND

Number of pages

40

Pages from-to

691

UT code for WoS article

000539577200094

EID of the result in the Scopus database

2-s2.0-85083505039