| FRIÁK, Martin, Sabina OWEISOVÁ, Jana PAVLŮ, David HOLEC a Mojmír ŠOB. An ab initio study of thermodynamic and mechanical stability of Heusler-based Fe2AlCo polymorphs. Materials. Basel: MDPI AG, 2018, roč. 11, č. 9, s. 1543-1554. ISSN 1996-1944. doi:10.3390/ma11091543. |
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@article{1458416,
author = {Friák, Martin and Oweisová, Sabina and Pavlů, Jana and Holec, David and Šob, Mojmír},
article_location = {Basel},
article_number = {9},
doi = {http://dx.doi.org/10.3390/ma11091543},
keywords = {CoAlFe2; AlCoFe2; Fe2CoAl; AlFe2Co; Heusler; disorder; ab initio; stability; elasticity},
language = {eng},
issn = {1996-1944},
journal = {Materials},
title = {An ab initio study of thermodynamic and mechanical stability of Heusler-based Fe2AlCo polymorphs},
url = {https://www.mdpi.com/1996-1944/11/9/1543},
volume = {11},
year = {2018}
}
TY - JOUR
ID - 1458416
AU - Friák, Martin - Oweisová, Sabina - Pavlů, Jana - Holec, David - Šob, Mojmír
PY - 2018
TI - An ab initio study of thermodynamic and mechanical stability of Heusler-based Fe2AlCo polymorphs
JF - Materials
VL - 11
IS - 9
SP - 1543
EP - 1543
PB - MDPI AG
SN - 19961944
KW - CoAlFe2
KW - AlCoFe2
KW - Fe2CoAl
KW - AlFe2Co
KW - Heusler
KW - disorder
KW - ab initio
KW - stability
KW - elasticity
UR - https://www.mdpi.com/1996-1944/11/9/1543
N2 - We use quantum-mechanical calculations to test a hypothesis of Glover et al. (J. Mag. Mag. Mater. 15 (1980) 699) that Co atoms in the Fe2AlCo compound have on average 3 Fe and 3 Co atoms in their second nearest neighbor shell. We have simulated four structural configurations of Fe2AlCo including the full Heusler structure, inverse Heusler polymorph and two other phases matching this idea. The highest thermodynamic stability at T = 0 K is indeed predicted for one of the phases with the distribution of atoms according to Glover and et al. However, small energy differences among three of the studied polymorphs lead to a disordered CsCl-structure-like (B2-like) phase at elevated temperatures. The fourth variant, the full Heusler phase, is predicted to be mechanically unstable. The global magnetic states are predicted to be ferromagnetic but local magnetic moments of Fe and Co atoms sensitively depend on the composition of the first and second coordination shells.
ER -
FRIÁK, Martin, Sabina OWEISOVÁ, Jana PAVLŮ, David HOLEC a Mojmír ŠOB. An ab initio study of thermodynamic and mechanical stability of Heusler-based Fe2AlCo polymorphs. \textit{Materials}. Basel: MDPI AG, 2018, roč.~11, č.~9, s.~1543-1554. ISSN~1996-1944. doi:10.3390/ma11091543.
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