Počet záznamů: 1
Origin of the Low Magnetic Moment in Fe2AlTi: An Ab Initio Study
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SYSNO ASEP 0496095 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Origin of the Low Magnetic Moment in Fe2AlTi: An Ab Initio Study Tvůrce(i) Friák, Martin (UFM-A) RID, ORCID
Slávik, Anton (UFM-A)
Miháliková, Ivana (UFM-A) ORCID
Holec, D. (AT)
Všianská, Monika (UFM-A)
Šob, Mojmír (UFM-A) RID, ORCID
Palm, M. (DE)
Neugebauer, J. (DE)Celkový počet autorů 8 Číslo článku 1732 Zdroj.dok. Materials. - : MDPI
Roč. 11, č. 9 (2018)Poč.str. 10 s. Jazyk dok. eng - angličtina Země vyd. CH - Švýcarsko Klíč. slova fe-al-ti ; 1st-principles computational methods ; augmented-wave method ; heusler alloys ; electronic-structure ; phase ; aluminum ; system ; iron ; combinatorial ; Fe2AlTi ; Fe2TiAl ; Heusler ; magnetism ; ab initio ; stability ; off-stoichiometry ; strain Vědní obor RIV BM - Fyzika pevných látek a magnetismus Obor OECD Condensed matter physics (including formerly solid state physics, supercond.) CEP GA17-22139S GA ČR - Grantová agentura ČR Institucionální podpora UFM-A - RVO:68081723 UT WOS 000446395200248 EID SCOPUS 85053381420 DOI 10.3390/ma11091732 Anotace 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. Pracoviště Ústav fyziky materiálu Kontakt Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Rok sběru 2019
Počet záznamů: 1