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

Result code in 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>

Alternative codes found

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

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

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

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

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

Name of the periodical

Materials

ISSN

1996-1944

e-ISSN

—

Volume of the periodical

13

Issue of the periodical within the volume

21

Country of publishing house

CH - SWITZERLAND

Number of pages

14

Pages from-to

4884

UT code for WoS article

000593610900001

EID of the result in the Scopus database

2-s2.0-85094613765