Publication detail

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

FRIÁK, M. ČERNÝ, M. VŠIANSKÁ, M. ŠOB, M.

Original Title

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

Type

journal article in Web of Science

Language

English

Original Abstract

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.

Keywords

Fe-Al; antiphase boundaries; magnetism; ab initio; stability; phonons

Authors

FRIÁK, M.; ČERNÝ, M.; VŠIANSKÁ, M.; ŠOB, M.

Released

1. 11. 2020

Publisher

MDPI

Location

BASEL

ISBN

1996-1944

Periodical

Materials

Year of study

13

Number

21

State

Swiss Confederation

Pages from

1

Pages to

13

Pages count

14

URL

https://www.mdpi.com/1996-1944/13/21/4884

Full text in the Digital Library

http://hdl.handle.net/11012/195711

BibTex

@article{BUT165936,
  author="Martin {Friák} and Miroslav {Černý} and Monika {Všianská} and Mojmír {Šob}",
  title="Impact of Antiphase Boundaries on Structural, Magnetic and Vibrational Properties of Fe3Al",
  journal="Materials",
  year="2020",
  volume="13",
  number="21",
  pages="1--13",
  doi="10.3390/ma13214884",
  issn="1996-1944",
  url="https://www.mdpi.com/1996-1944/13/21/4884"
}