An ab initio study of thermodynamic and mechanical stability of
Heusler-based Fe2CoAl polymorphs

a 2019

An ab initio study of thermodynamic and mechanical stability of Heusler-based Fe2CoAl polymorphs

FRIÁK, Martin, Sabina KOVAŘÍKOVÁ OWEIS, Jana PAVLŮ, David HOLEC, Mojmír ŠOB et. al.

Základní údaje

Originální název

An ab initio study of thermodynamic and mechanical stability of Heusler-based Fe2CoAl polymorphs

Autoři

FRIÁK, Martin (203 Česká republika, garant), Sabina KOVAŘÍKOVÁ OWEIS (203 Česká republika, domácí), Jana PAVLŮ (203 Česká republika, domácí), David HOLEC (40 Rakousko) a Mojmír ŠOB (203 Česká republika, domácí)

Vydání

Ninth International Conference on Materials Structure & Micromechanics of Fracture (MSMF9), 2019

Další údaje

Jazyk

angličtina

Typ výsledku

Konferenční abstrakt

Obor

10403 Physical chemistry

Stát vydavatele

Česká republika

Utajení

není předmětem státního či obchodního tajemství

Kód RIV

RIV/00216224:14310/19:00108280

Organizační jednotka

Přírodovědecká fakulta

ISBN

978-80-214-5760-7

Klíčová slova anglicky

ab initio calculations; Fe2AlCo compound; Heusler structure; inverse Heusler polymorph

Změněno: 20. 4. 2020 00:08, doc. Mgr. Jana Pavlů, Ph.D.

Anotace

V originále

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.

Návaznosti

GA17-22139S, projekt VaV

Název: Teorií vedený vývoj nových superslitin na bázi Fe-Al (Akronym: Vývoj superslitin na bázi Fe-Al)

Investor: Grantová agentura ČR, Teorií vedený vývoj nových superslitin na bázi Fe-Al

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020

Citovat

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 Ninth International Conference on Materials Structure & Micromechanics of Fracture (MSMF9). 2019. ISBN 978-80-214-5760-7.

@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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