Impact of Antiphase Boundaries on Structural, Magnetic and Vibrational Properties of Fe3Al

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F20%3A00533783" target="_blank" >RIV/68081723:_____/20:00533783 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216305:26620/20:PU137739 RIV/00216224:14310/20:00117369

Výsledek na webu

<a href="https://www.mdpi.com/1996-1944/13/21/4884" target="_blank" >https://www.mdpi.com/1996-1944/13/21/4884</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/ma13214884" target="_blank" >10.3390/ma13214884</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Impact of Antiphase Boundaries on Structural, Magnetic and Vibrational Properties of Fe3Al

Popis výsledku v původním jazyce

We performed a quantum-mechanical study of the effect of antiphase boundaries (APBs) on structural, magnetic and vibrational properties of Fe3Al compound. The studied APBs have the {001} crystallographic orientation of their sharp interfaces and they are characterized by a 1/2 < 111 > shift of atomic planes. There are two types of APB interfaces formed by either two adjacent planes of Fe atoms or by two adjacent planes containing both Fe and Al atoms. The averaged APB interface energy is found to be 80 mJ/m(2) and we estimate the APB interface energy of each of the two types of interfaces to be within the range of 40-120 mJ/m(2). The studied APBs affect local magnetic moments of Fe atoms near the defects, increasing magnetic moments of FeII atoms by as much as 11.8% and reducing those of FeI atoms by up to 4%. When comparing phonons in the Fe3Al with and without APBs within the harmonic approximation, we find a very strong influence of APBs. In particular, we have found a significant reduction of gap in frequencies that separates phonon modes below 7.9 THz and above 9.2 THz in the defect-free Fe3Al. All the APBs-induced changes result in a higher free energy, lower entropy and partly also a lower harmonic phonon energy in Fe3Al with APBs when compared with those in the defect-free bulk Fe3Al.

Název v anglickém jazyce

Impact of Antiphase Boundaries on Structural, Magnetic and Vibrational Properties of Fe3Al

Popis výsledku anglicky

We performed a quantum-mechanical study of the effect of antiphase boundaries (APBs) on structural, magnetic and vibrational properties of Fe3Al compound. The studied APBs have the {001} crystallographic orientation of their sharp interfaces and they are characterized by a 1/2 < 111 > shift of atomic planes. There are two types of APB interfaces formed by either two adjacent planes of Fe atoms or by two adjacent planes containing both Fe and Al atoms. The averaged APB interface energy is found to be 80 mJ/m(2) and we estimate the APB interface energy of each of the two types of interfaces to be within the range of 40-120 mJ/m(2). The studied APBs affect local magnetic moments of Fe atoms near the defects, increasing magnetic moments of FeII atoms by as much as 11.8% and reducing those of FeI atoms by up to 4%. When comparing phonons in the Fe3Al with and without APBs within the harmonic approximation, we find a very strong influence of APBs. In particular, we have found a significant reduction of gap in frequencies that separates phonon modes below 7.9 THz and above 9.2 THz in the defect-free Fe3Al. All the APBs-induced changes result in a higher free energy, lower entropy and partly also a lower harmonic phonon energy in Fe3Al with APBs when compared with those in the defect-free bulk Fe3Al.

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

2020

Kód důvěrnosti údajů

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

Název periodika

Materials

ISSN

1996-1944

e-ISSN

—

Svazek periodika

13

Číslo periodika v rámci svazku

21

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

14

Strana od-do

4884

Kód UT WoS článku

000593610900001

EID výsledku v databázi Scopus

2-s2.0-85094613765