An Ab Initio Study of Vacancies in Disordered Magnetic Systems:
A Case Study of Fe-Rich Fe-Al Phases

J 2019

An Ab Initio Study of Vacancies in Disordered Magnetic Systems: A Case Study of Fe-Rich Fe-Al Phases

MIHÁLIKOVÁ, Ivana, Martin FRIÁK, Nikola KOUTNÁ, David HOLEC, Mojmír ŠOB et. al.

Základní údaje

Originální název

An Ab Initio Study of Vacancies in Disordered Magnetic Systems: A Case Study of Fe-Rich Fe-Al Phases

Autoři

MIHÁLIKOVÁ, Ivana (703 Slovensko, domácí), Martin FRIÁK (203 Česká republika, garant, domácí), Nikola KOUTNÁ (203 Česká republika, domácí), David HOLEC (203 Česká republika) a Mojmír ŠOB (203 Česká republika, domácí)

Vydání

Materials, Basel, MDPI AG, 2019, 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

Full Text

Impakt faktor

Impact factor: 3.057

Kód RIV

RIV/00216224:14310/19:00108141

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.3390/ma12091430

UT WoS

000469757500071

Klíčová slova anglicky

Fe3Al; Fe-Al; vacancies; magnetism; ab initio; disorder; superalloys

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 23. 3. 2020 09:17, Mgr. Marie Šípková, DiS.

Anotace

V originále

We have performed quantum-mechanical calculations to examine the impact of disorder on thermodynamic, structural and electronic (magnetic) properties of Fe-Al systems with vacancies. A series of supercells was used and their properties were computed employing density-functional theory (DFT) as implemented in the VASP package. Our case study is primarily aimed at a disordered solid solution Fe81.25Al18.75 but we have compared our results also with those obtained for the ordered Fe3Al intermetallic compound for which experimental data exist in literature. Both phases are found in Fe-Al-based superalloys. The Fe-18.75at.%Al solid solution was simulated using special quasirandom structures (SQS) in three different disordered states with a different distribution of Al atoms. In particular, we have considered a general disordered case (an A2-like variant), the case without the first nearest neighbor Al-Al pairs (a B2-like distribution of atoms) and also the case without both the first and second nearest neighbor Al-Al pairs (the D03-like variant, in fact, an Fe-rich Fe3Al phase). The vacancy formation energies as well as the volumes of (fully relaxed) supercells with vacancies showed a large scatter for the disordered systems. The vacancy formation energies decrease with increasing concentration of Al atoms in the first coordination shell around the vacancy (an anti-correlation) for all disordered cases studied. The computed volumes of vacancies were found significantly lower (by 25-60%) when compared with the equilibrium volume of the missing atoms in their elemental states. Lastly, we have analyzed interactions between the vacancies and the Fe atoms and evaluated vacancy-induced changes in local magnetic moments of Fe atoms.

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

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

MIHÁLIKOVÁ, Ivana, Martin FRIÁK, Nikola KOUTNÁ, David HOLEC a Mojmír ŠOB. An Ab Initio Study of Vacancies in Disordered Magnetic Systems: A Case Study of Fe-Rich Fe-Al Phases. Materials. Basel: MDPI AG, 2019, roč. 12, č. 9, s. 1-16. ISSN 1996-1944. Dostupné z: https://dx.doi.org/10.3390/ma12091430.

@article{1616016,
   author = {Miháliková, Ivana and Friák, Martin and Koutná, Nikola and Holec, David and Šob, Mojmír},
   article_location = {Basel},
   article_number = {9},
   doi = {http://dx.doi.org/10.3390/ma12091430},
   keywords = {Fe3Al; Fe-Al; vacancies; magnetism; ab initio; disorder; superalloys},
   language = {eng},
   issn = {1996-1944},
   journal = {Materials},
   title = {An Ab Initio Study of Vacancies in Disordered Magnetic Systems: A Case Study of Fe-Rich Fe-Al Phases},
   url = {https://www.mdpi.com/1996-1944/12/9/1430},
   volume = {12},
   year = {2019}
}

TY  - JOUR
ID  - 1616016
AU  - Miháliková, Ivana - Friák, Martin - Koutná, Nikola - Holec, David - Šob, Mojmír
PY  - 2019
TI  - An Ab Initio Study of Vacancies in Disordered Magnetic Systems: A Case Study of Fe-Rich Fe-Al Phases
JF  - Materials
VL  - 12
IS  - 9
SP  - 1-16
EP  - 1-16
PB  - MDPI AG
SN  - 19961944
KW  - Fe3Al
KW  - Fe-Al
KW  - vacancies
KW  - magnetism
KW  - ab initio
KW  - disorder
KW  - superalloys
UR  - https://www.mdpi.com/1996-1944/12/9/1430
L2  - https://www.mdpi.com/1996-1944/12/9/1430
N2  - We have performed quantum-mechanical calculations to examine the impact of disorder on thermodynamic, structural and electronic (magnetic) properties of Fe-Al systems with vacancies. A series of supercells was used and their properties were computed employing density-functional theory (DFT) as implemented in the VASP package. Our case study is primarily aimed at a disordered solid solution Fe81.25Al18.75 but we have compared our results also with those obtained for the ordered Fe3Al intermetallic compound for which experimental data exist in literature. Both phases are found in Fe-Al-based superalloys. The Fe-18.75at.%Al solid solution was simulated using special quasirandom structures (SQS) in three different disordered states with a different distribution of Al atoms. In particular, we have considered a general disordered case (an A2-like variant), the case without the first nearest neighbor Al-Al pairs (a B2-like distribution of atoms) and also the case without both the first and second nearest neighbor Al-Al pairs (the D03-like variant, in fact, an Fe-rich Fe3Al phase). The vacancy formation energies as well as the volumes of (fully relaxed) supercells with vacancies showed a large scatter for the disordered systems. The vacancy formation energies decrease with increasing concentration of Al atoms in the first coordination shell around the vacancy (an anti-correlation) for all disordered cases studied. The computed volumes of vacancies were found significantly lower (by 25-60%) when compared with the equilibrium volume of the missing atoms in their elemental states. Lastly, we have analyzed interactions between the vacancies and the Fe atoms and evaluated vacancy-induced changes in local magnetic moments of Fe atoms.
ER  -

MIHÁLIKOVÁ, Ivana, Martin FRIÁK, Nikola KOUTNÁ, David HOLEC a Mojmír ŠOB. An Ab Initio Study of Vacancies in Disordered Magnetic Systems: A Case Study of Fe-Rich Fe-Al Phases. \textit{Materials}. Basel: MDPI AG, 2019, roč.~12, č.~9, s.~1-16. ISSN~1996-1944. Dostupné z: https://dx.doi.org/10.3390/ma12091430.

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