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

Result code in 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>

Alternative codes found

RIV/00216305:26210/23:PU148452

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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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

<a href="/en/project/GA19-22016S" target="_blank" >GA19-22016S: Dual phase alloys with extraordinary performance arising from nanotwinning</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2023

Confidentiality

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

Name of the periodical

Materials Chemistry and Physics

ISSN

0254-0584

e-ISSN

1879-3312

Volume of the periodical

304

Issue of the periodical within the volume

AUG

Country of publishing house

CH - SWITZERLAND

Number of pages

10

Pages from-to

127783

UT code for WoS article

001001343100001

EID of the result in the Scopus database

2-s2.0-85159155958