Impact of disorder on properties of vacancies: A case study of B2 and A2 polymorphs of non-stoichiometric Fe2CoAl

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F21%3A00547755" target="_blank" >RIV/68081723:_____/21:00547755 - isvavai.cz</a>

Alternative codes found

RIV/00216224:14310/21:00124081

Result on the web

<a href="https://www.mdpi.com/2073-4352/11/10/1207" target="_blank" >https://www.mdpi.com/2073-4352/11/10/1207</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/cryst11101207" target="_blank" >10.3390/cryst11101207</a>

Result language

angličtina

Original language name

Impact of disorder on properties of vacancies: A case study of B2 and A2 polymorphs of non-stoichiometric Fe2CoAl

Original language description

We have performed an ab initio study of vacancy-induced changes in thermodynamic, structural and magnetic properties of single-phase ferromagnetic Fe2CoAl with a chemically disordered (i) two-sublattice B2 phase or (ii) single-sublattice A2 phase. The two polymorphs of slightly non-stoichiometric Fe2CoAl (Fe27Co14Al13) were modeled by two different 54-atom supercells with atoms distributed according to the special quasi-random structure (SQS) concept. Both the lower-energy B2 phase and a higher-energy A2 phase possess elastic constants that correspond to an auxetic material that is mechanically stable. The properties of vacancies were computed by systematically removing different atoms (one at a time) from the supercells and quite wide ranges of values of vacancy-related characteristics were obtained. The increase in the level of disorder (when changing from the B2 to the A2 phase) results in an increase in the scatter of calculated values. The Fe and Co vacancies have lower vacancy formation energies than the Al ones. The total magnetic moment of the supercell decreases when introducing Fe and Co vacancies but it increases due to Al ones. The latter findings can be partly explained by an increase of the local magnetic moment of Fe atoms when the number of Al atoms in the first neighbor shell of Fe atoms is reduced, such as due to Al vacancies.

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

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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

2021

Confidentiality

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

Name of the periodical

Crystals

ISSN

2073-4352

e-ISSN

2073-4352

Volume of the periodical

11

Issue of the periodical within the volume

10

Country of publishing house

CH - SWITZERLAND

Number of pages

12

Pages from-to

1207

UT code for WoS article

000715332100001

EID of the result in the Scopus database

2-s2.0-85117229293