An ab initio study of thermodynamic and mechanical stability of
Heusler-based Fe2AlCo polymorphs

J 2018

An ab initio study of thermodynamic and mechanical stability of Heusler-based Fe2AlCo polymorphs

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

Základní údaje

Originální název

An ab initio study of thermodynamic and mechanical stability of Heusler-based Fe2AlCo polymorphs

Autoři

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

Vydání

Materials, Basel, MDPI AG, 2018, 1996-1944

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Švýcarsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 2.972

Kód RIV

RIV/00216224:14310/18:00104271

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.3390/ma11091543

UT WoS

000446395200059

Klíčová slova anglicky

CoAlFe2; AlCoFe2; Fe2CoAl; AlFe2Co; Heusler; disorder; ab initio; stability; elasticity

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 23. 4. 2024 12:39, Mgr. Michal Petr

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

LM2015085, projekt VaV

Název: CERIT Scientific Cloud (Akronym: CERIT-SC)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CERIT Scientific Cloud

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

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

Citovat

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. Dostupné z: https://dx.doi.org/10.3390/ma11091543.

@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. Dostupné z: https://dx.doi.org/10.3390/ma11091543.

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