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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F21%3A00546461" target="_blank" >RIV/68081723:_____/21:00546461 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216224:14310/21:00122986

Výsledek na webu

<a href="https://www.mdpi.com/2312-7481/7/10/137" target="_blank" >https://www.mdpi.com/2312-7481/7/10/137</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/magnetochemistry7100137" target="_blank" >10.3390/magnetochemistry7100137</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Magnetochemistry

ISSN

2312-7481

e-ISSN

2312-7481

Svazek periodika

7

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

12

Strana od-do

137

Kód UT WoS článku

000716975200001

EID výsledku v databázi Scopus

2-s2.0-85117287349