The effect of spin-polarization, atomic ordering and charge transfer on the stability of CoCrNi medium entropy alloy

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F23%3A00572292" target="_blank" >RIV/68081723:_____/23:00572292 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216305:26210/23:PU148452

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0254058423004911?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0254058423004911?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.matchemphys.2023.127783" target="_blank" >10.1016/j.matchemphys.2023.127783</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The effect of spin-polarization, atomic ordering and charge transfer on the stability of CoCrNi medium entropy alloy

Popis výsledku v původním jazyce

The aim of this paper is to determine the effects of spin-polarization and atomic ordering on the phase stability of the medium entropy alloy CoCrNi by employing density functional theory calculations. We have found that high Cr ordering causes stabilisation of both the fcc and hcp structures compared to fully disordered alloy, while high Ni ordering leads to destabilisation of the hcp structure but has no effect on the fcc structure. The differences in the mutual stability of fcc and hcp structures for alloys with different levels of ordering are accompanied by differences in the distribution of local magnetic moments. However, their analysis revealed a generally increasing trend in the magnitude of the magnetic moment with the increasing number of Cr atoms in the 1st nearest neighbours (NN) shell for all Co, Cr, and Ni elements. Moreover, the charge analysis revealed a charge transfer from Cr to the other two elements in the alloy and also its dependence on the number of Cr atoms in the 1st NN shell. Thus, we have described the clear indirect dependence of the magnetic moment of all elements in this alloy on the ongoing charge transfer. This also points to the possibility that the charge transfer has the more important effect on stabilisation of particular atomic ordering rather than the spin-polarization as the same behaviour of charge transfer was observed also for results obtained without spin-polarization.

Název v anglickém jazyce

The effect of spin-polarization, atomic ordering and charge transfer on the stability of CoCrNi medium entropy alloy

Popis výsledku anglicky

The aim of this paper is to determine the effects of spin-polarization and atomic ordering on the phase stability of the medium entropy alloy CoCrNi by employing density functional theory calculations. We have found that high Cr ordering causes stabilisation of both the fcc and hcp structures compared to fully disordered alloy, while high Ni ordering leads to destabilisation of the hcp structure but has no effect on the fcc structure. The differences in the mutual stability of fcc and hcp structures for alloys with different levels of ordering are accompanied by differences in the distribution of local magnetic moments. However, their analysis revealed a generally increasing trend in the magnitude of the magnetic moment with the increasing number of Cr atoms in the 1st nearest neighbours (NN) shell for all Co, Cr, and Ni elements. Moreover, the charge analysis revealed a charge transfer from Cr to the other two elements in the alloy and also its dependence on the number of Cr atoms in the 1st NN shell. Thus, we have described the clear indirect dependence of the magnetic moment of all elements in this alloy on the ongoing charge transfer. This also points to the possibility that the charge transfer has the more important effect on stabilisation of particular atomic ordering rather than the spin-polarization as the same behaviour of charge transfer was observed also for results obtained without spin-polarization.

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

<a href="/cs/project/GA19-22016S" target="_blank" >GA19-22016S: Dvoufázové slitiny se zvláštními vlastnostmi založené na nanodvojčatění</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Materials Chemistry and Physics

ISSN

0254-0584

e-ISSN

1879-3312

Svazek periodika

304

Číslo periodika v rámci svazku

AUG

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

10

Strana od-do

127783

Kód UT WoS článku

001001343100001

EID výsledku v databázi Scopus

2-s2.0-85159155958