A Quantum-Mechanical Study of Antiphase Boundaries in
Ferromagnetic B2-Phase Fe2CoAl Alloy

J 2021

A Quantum-Mechanical Study of Antiphase Boundaries in Ferromagnetic B2-Phase Fe2CoAl Alloy

FRIÁK, Martin, Josef GRACIAS, Jana PAVLŮ a Mojmír ŠOB

Základní údaje

Originální název

A Quantum-Mechanical Study of Antiphase Boundaries in Ferromagnetic B2-Phase Fe2CoAl Alloy

Autoři

FRIÁK, Martin (203 Česká republika, garant), Josef GRACIAS (203 Česká republika, domácí), Jana PAVLŮ (203 Česká republika, domácí) a Mojmír ŠOB (203 Česká republika, domácí)

Vydání

Magnetochemistry, Basel, MDPI AG, 2021, 2312-7481

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: 3.336

Kód RIV

RIV/00216224:14310/21:00122986

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.3390/magnetochemistry7100137

UT WoS

000716975200001

Klíčová slova anglicky

Fe2CoAl; disorder; antiphase boundaries; elasticity; magnetism; ab initio; auxetic

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 25. 11. 2021 14:41, Mgr. Marie Šípková, DiS.

Anotace

V originále

In this study, we performed a quantum mechanical examination of thermodynamic, structural, elastic, and magnetic properties of single-phase ferromagnetic Fe2CoAl with a chemically disordered B2-type lattice with and without antiphase boundaries (APBs) with (001) crystallographic orientation. Fe2CoAl was modeled using two different 54-atom supercells with atoms on the two B2 sublattices distributed according to the special quasi-random structure (SQS) concept. Both computational models exhibited very similar formation energies (−0.243 and −0.244 eV/atom), B2 structure lattice parameters (2.849 and 2.850 Å), magnetic moments (1.266 and 1.274 μB/atom), practically identical single-crystal elastic constants (C11 = 245 GPa, C12 = 141 GPa, and similar C44 = 132 GPa) and auxetic properties (the lowest Poisson ratio close to −0.1). The averaged APB interface energies were observed to be 199 and 310 mJ/m2 for the two models. The studied APBs increased the total magnetic moment by 6 and 8% due to a volumetric increase as well as local changes in the coordination of Fe atoms (their magnetic moments are reduced for increasing number of Al neighbors but increased by the presence of Co). The APBs also enhanced the auxetic properties.

Návaznosti

LM2015085, projekt VaV

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

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

LM2018140, projekt VaV

Název: e-Infrastruktura CZ (Akronym: e-INFRA CZ)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, e-Infrastruktura CZ

Citovat

FRIÁK, Martin, Josef GRACIAS, Jana PAVLŮ a Mojmír ŠOB. A Quantum-Mechanical Study of Antiphase Boundaries in Ferromagnetic B2-Phase Fe2CoAl Alloy. Magnetochemistry. Basel: MDPI AG, 2021, roč. 7, č. 10, s. 1-12. ISSN 2312-7481. Dostupné z: https://dx.doi.org/10.3390/magnetochemistry7100137.

@article{1805123,
   author = {Friák, Martin and Gracias, Josef and Pavlů, Jana and Šob, Mojmír},
   article_location = {Basel},
   article_number = {10},
   doi = {http://dx.doi.org/10.3390/magnetochemistry7100137},
   keywords = {Fe2CoAl; disorder; antiphase boundaries; elasticity; magnetism; ab initio; auxetic},
   language = {eng},
   issn = {2312-7481},
   journal = {Magnetochemistry},
   title = {A Quantum-Mechanical Study of Antiphase Boundaries in Ferromagnetic B2-Phase Fe2CoAl Alloy},
   url = {https://www.mdpi.com/2312-7481/7/10/137},
   volume = {7},
   year = {2021}
}

TY  - JOUR
ID  - 1805123
AU  - Friák, Martin - Gracias, Josef - Pavlů, Jana - Šob, Mojmír
PY  - 2021
TI  - A Quantum-Mechanical Study of Antiphase Boundaries in Ferromagnetic B2-Phase Fe2CoAl Alloy
JF  - Magnetochemistry
VL  - 7
IS  - 10
SP  - 1-12
EP  - 1-12
PB  - MDPI AG
SN  - 23127481
KW  - Fe2CoAl
KW  - disorder
KW  - antiphase boundaries
KW  - elasticity
KW  - magnetism
KW  - ab initio
KW  - auxetic
UR  - https://www.mdpi.com/2312-7481/7/10/137
N2  - In this study, we performed a quantum mechanical examination of thermodynamic, structural, elastic, and magnetic properties of single-phase ferromagnetic Fe2CoAl with a chemically disordered B2-type lattice with and without antiphase boundaries (APBs) with (001) crystallographic orientation. Fe2CoAl was modeled using two different 54-atom supercells with atoms on the two B2 sublattices distributed according to the special quasi-random structure (SQS) concept. Both computational models exhibited very similar formation energies (−0.243 and −0.244 eV/atom), B2 structure lattice parameters (2.849 and 2.850 Å), magnetic moments (1.266 and 1.274 μB/atom), practically identical single-crystal elastic constants (C11 = 245 GPa, C12 = 141 GPa, and similar C44 = 132 GPa) and auxetic properties (the lowest Poisson ratio close to −0.1). The averaged APB interface energies were observed to be 199 and 310 mJ/m2 for the two models. The studied APBs increased the total magnetic moment by 6 and 8% due to a volumetric increase as well as local changes in the coordination of Fe atoms (their magnetic moments are reduced for increasing number of Al neighbors but increased by the presence of Co). The APBs also enhanced the auxetic properties.
ER  -

FRIÁK, Martin, Josef GRACIAS, Jana PAVLŮ a Mojmír ŠOB. A Quantum-Mechanical Study of Antiphase Boundaries in Ferromagnetic B2-Phase Fe2CoAl Alloy. \textit{Magnetochemistry}. Basel: MDPI AG, 2021, roč.~7, č.~10, s.~1-12. ISSN~2312-7481. Dostupné z: https://dx.doi.org/10.3390/magnetochemistry7100137.

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