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.

Basic information

Original name

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

Authors

FRIÁK, Martin (203 Czech Republic), Sabina OWEISOVÁ (203 Czech Republic, belonging to the institution), Jana PAVLŮ (203 Czech Republic, belonging to the institution), David HOLEC (40 Austria) and Mojmír ŠOB (203 Czech Republic, guarantor, belonging to the institution)

Edition

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

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

Switzerland

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 2.972

RIV identification code

RIV/00216224:14310/18:00104271

Organization unit

Faculty of Science

DOI

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

UT WoS

000446395200059

Keywords in English

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

Abstract

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.

Links

LM2015085, research and development project

Name: CERIT Scientific Cloud (Acronym: CERIT-SC)

Investor: Ministry of Education, Youth and Sports of the CR, CERIT Scientific Cloud

LQ1601, research and development project

Name: CEITEC 2020 (Acronym: CEITEC2020)

Investor: Ministry of Education, Youth and Sports of the CR

Citovat

FRIÁK, Martin, Sabina OWEISOVÁ, Jana PAVLŮ, David HOLEC and Mojmír ŠOB. An ab initio study of thermodynamic and mechanical stability of Heusler-based Fe2AlCo polymorphs. Materials. Basel: MDPI AG, 2018, vol. 11, No 9, p. 1543-1554. ISSN 1996-1944. Available from: 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 and Mojmír ŠOB. An ab initio study of thermodynamic and mechanical stability of Heusler-based Fe2AlCo polymorphs. \textit{Materials}. Basel: MDPI AG, 2018, vol.~11, No~9, p.~1543-1554. ISSN~1996-1944. Available from: https://dx.doi.org/10.3390/ma11091543.

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