Origin of the Low Magnetic Moment in Fe2AlTi: An Ab Initio
Study

J 2018

Origin of the Low Magnetic Moment in Fe2AlTi: An Ab Initio Study

FRIAK, M.; Anton SLÁVIK; Ivana MIHÁLIKOVÁ; D. HOLEC; Monika VŠIANSKÁ et al.

Základní údaje

Originální název

Origin of the Low Magnetic Moment in Fe2AlTi: An Ab Initio Study

Autoři

FRIAK, M.; Anton SLÁVIK; Ivana MIHÁLIKOVÁ; D. HOLEC; Monika VŠIANSKÁ; Mojmír ŠOB; M. PALM a J. NEUGEBAUER

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

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/18:00101761

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

Fe2AlTi; Fe2TiAl; Heusler; magnetism; ab initio; stability; off-stoichiometry; strain

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 23. 4. 2024 14:23, Mgr. Michal Petr

Anotace

V originále

The intermetallic compound Fe2AlTi (alternatively Fe2TiAl) is an important phase in the ternary Fe-Al-Ti phase diagram. Previous theoretical studies showed a large discrepancy of approximately an order of magnitude between the ab initio computed magnetic moments and the experimentally measured ones. To unravel the source of this discrepancy, we analyze how various mechanisms present in realistic materials such as residual strain effects or deviations from stoichiometry affect magnetism. Since in spin-unconstrained calculations the system always evolves to the spin configuration which represents a local or global minimum in the total energy surface, finite temperature spin effects are not well described. We therefore turn the investigation around and use constrained spin calculations, fixing the global magnetic moment. This approach provides direct insight into local and global energy minima (reflecting metastable and stable spin phases) as well as the curvature of the energy surface, which correlates with the magnetic entropy and thus the magnetic configuration space accessible at finite temperatures. Based on this approach, we show that deviations from stoichiometry have a huge impact on the local magnetic moment and can explain the experimentally observed low magnetic moments.

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

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

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

Citovat

FRIAK, M.; Anton SLÁVIK; Ivana MIHÁLIKOVÁ; D. HOLEC; Monika VŠIANSKÁ; Mojmír ŠOB; M. PALM a J. NEUGEBAUER. Origin of the Low Magnetic Moment in Fe2AlTi: An Ab Initio Study. Materials. Basel: MDPI AG, 2018, roč. 11, č. 9, s. 1732-1741. ISSN 1996-1944. Dostupné z: https://doi.org/10.3390/ma11091732.

@article{1503863,
   author = {Friak, M. and Slávik, Anton and Miháliková, Ivana and Holec, D. and Všianská, Monika and Šob, Mojmír and Palm, M. and Neugebauer, J.},
   article_location = {Basel},
   article_number = {9},
   doi = {https://doi.org/10.3390/ma11091732},
   keywords = {Fe2AlTi; Fe2TiAl; Heusler; magnetism; ab initio; stability; off-stoichiometry; strain},
   language = {eng},
   issn = {1996-1944},
   journal = {Materials},
   title = {Origin of the Low Magnetic Moment in Fe2AlTi: An Ab Initio Study},
   url = {http://dx.doi.org/10.3390/ma11091732},
   volume = {11},
   year = {2018}
}

TY  - JOUR
ID  - 1503863
AU  - Friak, M. - Slávik, Anton - Miháliková, Ivana - Holec, D. - Všianská, Monika - Šob, Mojmír - Palm, M. - Neugebauer, J.
PY  - 2018
TI  - Origin of the Low Magnetic Moment in Fe2AlTi: An Ab Initio Study
JF  - Materials
VL  - 11
IS  - 9
SP  - 1732
EP  - 1732
PB  - MDPI AG
SN  - 19961944
KW  - Fe2AlTi
KW  - Fe2TiAl
KW  - Heusler
KW  - magnetism
KW  - ab initio
KW  - stability
KW  - off-stoichiometry
KW  - strain
UR  - http://dx.doi.org/10.3390/ma11091732
N2  - The intermetallic compound Fe2AlTi (alternatively Fe2TiAl) is an important phase in the ternary Fe-Al-Ti phase diagram. Previous theoretical studies showed a large discrepancy of approximately an order of magnitude between the ab initio computed magnetic moments and the experimentally measured ones. To unravel the source of this discrepancy, we analyze how various mechanisms present in realistic materials such as residual strain effects or deviations from stoichiometry affect magnetism. Since in spin-unconstrained calculations the system always evolves to the spin configuration which represents a local or global minimum in the total energy surface, finite temperature spin effects are not well described. We therefore turn the investigation around and use constrained spin calculations, fixing the global magnetic moment. This approach provides direct insight into local and global energy minima (reflecting metastable and stable spin phases) as well as the curvature of the energy surface, which correlates with the magnetic entropy and thus the magnetic configuration space accessible at finite temperatures. Based on this approach, we show that deviations from stoichiometry have a huge impact on the local magnetic moment and can explain the experimentally observed low magnetic moments.
ER  -

FRIAK, M.; Anton SLÁVIK; Ivana MIHÁLIKOVÁ; D. HOLEC; Monika VŠIANSKÁ; Mojmír ŠOB; M. PALM a J. NEUGEBAUER. Origin of the Low Magnetic Moment in Fe2AlTi: An Ab Initio Study. \textit{Materials}. Basel: MDPI AG, 2018, roč.~11, č.~9, s.~1732-1741. ISSN~1996-1944. Dostupné z: https://doi.org/10.3390/ma11091732.

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