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@proceedings{1647056,
author = {Friák, Martin and Kovaříková Oweis, Sabina and Pavlů, Jana and Holec, David and Šob, Mojmír},
booktitle = {Ninth International Conference on Materials Structure & Micromechanics of Fracture (MSMF9)},
keywords = {ab initio calculations; Fe2AlCo compound; Heusler structure; inverse Heusler polymorph},
language = {eng},
isbn = {978-80-214-5760-7},
title = {An ab initio study of thermodynamic and mechanical stability of Heusler-based Fe2CoAl polymorphs},
year = {2019}
}
TY - CONF
ID - 1647056
AU - Friák, Martin - Kovaříková Oweis, Sabina - Pavlů, Jana - Holec, David - Šob, Mojmír
PY - 2019
TI - An ab initio study of thermodynamic and mechanical stability of Heusler-based Fe2CoAl polymorphs
SN - 9788021457607
KW - ab initio calculations
KW - Fe2AlCo compound
KW - Heusler structure
KW - inverse Heusler polymorph
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 KOVAŘÍKOVÁ OWEIS, Jana PAVLŮ, David HOLEC a Mojmír ŠOB. An ab initio study of thermodynamic and mechanical stability of Heusler-based Fe2CoAl polymorphs. In \textit{Ninth International Conference on Materials Structure \&{} Micromechanics of Fracture (MSMF9)}. 2019. ISBN~978-80-214-5760-7.
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