Impact of Antiphase Boundaries on Structural, Magnetic and
Vibrational Properties of Fe3Al

J 2020

Impact of Antiphase Boundaries on Structural, Magnetic and Vibrational Properties of Fe3Al

FRIÁK, Martin, Miroslav ČERNÝ, Monika VŠIANSKÁ a Mojmír ŠOB

Základní údaje

Originální název

Impact of Antiphase Boundaries on Structural, Magnetic and Vibrational Properties of Fe3Al

Autoři

FRIÁK, Martin, Miroslav ČERNÝ, Monika VŠIANSKÁ a Mojmír ŠOB (203 Česká republika, garant, domácí)

Vydání

Materials, Basel, MDPI, 2020, 1996-1944

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

21001 Nano-materials

Stát vydavatele

Švýcarsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 3.623

Kód RIV

RIV/00216224:14310/20:00117369

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.3390/ma13214884

UT WoS

000593610900001

Klíčová slova anglicky

Fe-Al; antiphase boundaries; magnetism; ab initio; stability; phonons

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 30. 4. 2021 18:02, Mgr. Marie Šípková, DiS.

Anotace

V originále

We performed a quantum-mechanical study of the effect of antiphase boundaries (APBs) on structural, magnetic and vibrational properties of Fe3Al compound. The studied APBs have the {001} crystallographic orientation of their sharp interfaces and they are characterized by a 1/2 < 111 > shift of atomic planes. There are two types of APB interfaces formed by either two adjacent planes of Fe atoms or by two adjacent planes containing both Fe and Al atoms. The averaged APB interface energy is found to be 80 mJ/m(2) and we estimate the APB interface energy of each of the two types of interfaces to be within the range of 40-120 mJ/m(2). The studied APBs affect local magnetic moments of Fe atoms near the defects, increasing magnetic moments of FeII atoms by as much as 11.8% and reducing those of FeI atoms by up to 4%. When comparing phonons in the Fe3Al with and without APBs within the harmonic approximation, we find a very strong influence of APBs. In particular, we have found a significant reduction of gap in frequencies that separates phonon modes below 7.9 THz and above 9.2 THz in the defect-free Fe3Al. All the APBs-induced changes result in a higher free energy, lower entropy and partly also a lower harmonic phonon energy in Fe3Al with APBs when compared with those in the defect-free bulk Fe3Al.

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

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

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

90042, velká výzkumná infrastruktura

Název: CESNET II

Citovat

FRIÁK, Martin, Miroslav ČERNÝ, Monika VŠIANSKÁ a Mojmír ŠOB. Impact of Antiphase Boundaries on Structural, Magnetic and Vibrational Properties of Fe3Al. Materials. Basel: MDPI, 2020, roč. 13, č. 21, s. 1-14. ISSN 1996-1944. Dostupné z: https://dx.doi.org/10.3390/ma13214884.

@article{1710198,
   author = {Friák, Martin and Černý, Miroslav and Všianská, Monika and Šob, Mojmír},
   article_location = {Basel},
   article_number = {21},
   doi = {http://dx.doi.org/10.3390/ma13214884},
   keywords = {Fe-Al; antiphase boundaries; magnetism; ab initio; stability; phonons},
   language = {eng},
   issn = {1996-1944},
   journal = {Materials},
   title = {Impact of Antiphase Boundaries on Structural, Magnetic and Vibrational Properties of Fe3Al},
   url = {https://doi.org/10.3390/ma13214884},
   volume = {13},
   year = {2020}
}

TY  - JOUR
ID  - 1710198
AU  - Friák, Martin - Černý, Miroslav - Všianská, Monika - Šob, Mojmír
PY  - 2020
TI  - Impact of Antiphase Boundaries on Structural, Magnetic and Vibrational Properties of Fe3Al
JF  - Materials
VL  - 13
IS  - 21
SP  - 1-14
EP  - 1-14
PB  - MDPI
SN  - 19961944
KW  - Fe-Al
KW  - antiphase boundaries
KW  - magnetism
KW  - ab initio
KW  - stability
KW  - phonons
UR  - https://doi.org/10.3390/ma13214884
L2  - https://doi.org/10.3390/ma13214884
N2  - We performed a quantum-mechanical study of the effect of antiphase boundaries (APBs) on structural, magnetic and vibrational properties of Fe3Al compound. The studied APBs have the {001} crystallographic orientation of their sharp interfaces and they are characterized by a 1/2 < 111 > shift of atomic planes. There are two types of APB interfaces formed by either two adjacent planes of Fe atoms or by two adjacent planes containing both Fe and Al atoms. The averaged APB interface energy is found to be 80 mJ/m(2) and we estimate the APB interface energy of each of the two types of interfaces to be within the range of 40-120 mJ/m(2). The studied APBs affect local magnetic moments of Fe atoms near the defects, increasing magnetic moments of FeII atoms by as much as 11.8% and reducing those of FeI atoms by up to 4%. When comparing phonons in the Fe3Al with and without APBs within the harmonic approximation, we find a very strong influence of APBs. In particular, we have found a significant reduction of gap in frequencies that separates phonon modes below 7.9 THz and above 9.2 THz in the defect-free Fe3Al. All the APBs-induced changes result in a higher free energy, lower entropy and partly also a lower harmonic phonon energy in Fe3Al with APBs when compared with those in the defect-free bulk Fe3Al.
ER  -

FRIÁK, Martin, Miroslav ČERNÝ, Monika VŠIANSKÁ a Mojmír ŠOB. Impact of Antiphase Boundaries on Structural, Magnetic and Vibrational Properties of Fe3Al. \textit{Materials}. Basel: MDPI, 2020, roč.~13, č.~21, s.~1-14. ISSN~1996-1944. Dostupné z: https://dx.doi.org/10.3390/ma13214884.

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