| FRIÁK, Martin, Jana PAVLŮ a Mojmír ŠOB. Impact of Disorder on Properties of Vacancies: A Case Study of B2 and A2 Polymorphs of Non-Stoichiometric Fe2CoAl. Crystals. MDPI, 2021, roč. 11, č. 10, s. 1-12. ISSN 2073-4352. Dostupné z: https://dx.doi.org/10.3390/cryst11101207. |
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@article{1832520,
author = {Friák, Martin and Pavlů, Jana and Šob, Mojmír},
article_number = {10},
doi = {http://dx.doi.org/10.3390/cryst11101207},
keywords = {Fe2CoAl; disorder; vacancies; magnetism; ab initio; defects; auxetic},
language = {eng},
issn = {2073-4352},
journal = {Crystals},
title = {Impact of Disorder on Properties of Vacancies: A Case Study of B2 and A2 Polymorphs of Non-Stoichiometric Fe2CoAl},
url = {https://www.mdpi.com/2073-4352/11/10/1207},
volume = {11},
year = {2021}
}
TY - JOUR
ID - 1832520
AU - Friák, Martin - Pavlů, Jana - Šob, Mojmír
PY - 2021
TI - Impact of Disorder on Properties of Vacancies: A Case Study of B2 and A2 Polymorphs of Non-Stoichiometric Fe2CoAl
JF - Crystals
VL - 11
IS - 10
SP - 1-12
EP - 1-12
PB - MDPI
SN - 20734352
KW - Fe2CoAl
KW - disorder
KW - vacancies
KW - magnetism
KW - ab initio
KW - defects
KW - auxetic
UR - https://www.mdpi.com/2073-4352/11/10/1207
N2 - 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.
ER -
FRIÁK, Martin, Jana PAVLŮ a Mojmír ŠOB. Impact of Disorder on Properties of Vacancies: A Case Study of B2 and A2 Polymorphs of Non-Stoichiometric Fe2CoAl. \textit{Crystals}. MDPI, 2021, roč.~11, č.~10, s.~1-12. ISSN~2073-4352. Dostupné z: https://dx.doi.org/10.3390/cryst11101207.
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