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Article

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

1
Institute of Physics of Materials, v.v.i., Czech Academy of Sciences, Žižkova 22, CZ-616 00 Brno, Czech Republic
2
Department of Chemistry, Faculty of Science, Masaryk University, Kotlářská 2, CZ-611 37 Brno, Czech Republic
*
Author to whom correspondence should be addressed.
Academic Editors: Masami Tsubota and Jiro Kitagawa
Magnetochemistry 2021, 7(10), 137; https://doi.org/10.3390/magnetochemistry7100137
Received: 28 August 2021 / Revised: 26 September 2021 / Accepted: 30 September 2021 / Published: 9 October 2021
(This article belongs to the Special Issue Ferromagnetism)
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. View Full-Text
Keywords: Fe2CoAl; disorder; antiphase boundaries; elasticity; magnetism; ab initio; auxetic Fe2CoAl; disorder; antiphase boundaries; elasticity; magnetism; ab initio; auxetic
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MDPI and ACS Style

Friák, M.; Gracias, J.; Pavlů, J.; Šob, M. A Quantum-Mechanical Study of Antiphase Boundaries in Ferromagnetic B2-Phase Fe2CoAl Alloy. Magnetochemistry 2021, 7, 137. https://doi.org/10.3390/magnetochemistry7100137

AMA Style

Friák M, Gracias J, Pavlů J, Šob M. A Quantum-Mechanical Study of Antiphase Boundaries in Ferromagnetic B2-Phase Fe2CoAl Alloy. Magnetochemistry. 2021; 7(10):137. https://doi.org/10.3390/magnetochemistry7100137

Chicago/Turabian Style

Friák, Martin, Josef Gracias, Jana Pavlů, and Mojmír Šob. 2021. "A Quantum-Mechanical Study of Antiphase Boundaries in Ferromagnetic B2-Phase Fe2CoAl Alloy" Magnetochemistry 7, no. 10: 137. https://doi.org/10.3390/magnetochemistry7100137

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