Impact of Nano-Scale Distribution of Atoms on Electronic and Magnetic Properties of Phases in Fe-Al Nanocomposites: An Ab Initio Study

MIHÁLIKOVÁ, Ivana, Martin FRIÁK, Y. JIRASKOVA, David HOLEC, Nikola KOUTNÁ and Mojmír ŠOB. Impact of Nano-Scale Distribution of Atoms on Electronic and Magnetic Properties of Phases in Fe-Al Nanocomposites: An Ab Initio Study. Nanomaterials. Basel: MDPI, 2018, vol. 8, No 12, p. 1059-1073. ISSN 2079-4991. Available from: https://dx.doi.org/10.3390/nano8121059.

Basic information

• Original name: Impact of Nano-Scale Distribution of Atoms on Electronic and Magnetic Properties of Phases in Fe-Al Nanocomposites: An Ab Initio Study
• Authors: MIHÁLIKOVÁ, Ivana (703 Slovakia, belonging to the institution), Martin FRIÁK (203 Czech Republic), Y. JIRASKOVA (203 Czech Republic), David HOLEC (203 Czech Republic, belonging to the institution), Nikola KOUTNÁ (203 Czech Republic, belonging to the institution) and Mojmír ŠOB (203 Czech Republic, guarantor, belonging to the institution).
• Edition: Nanomaterials, Basel, MDPI, 2018, 2079-4991.

Other information

• Original language: English
• Type of outcome: Article in a journal
• Field of Study: 10403 Physical chemistry
• Country of publisher: Switzerland
• Confidentiality degree: is not subject to a state or trade secret
• WWW: URL
• Impact factor: Impact factor: 4.034
• RIV identification code: RIV/00216224:14310/18:00101788
• Organization unit: Faculty of Science
• Doi: http://dx.doi.org/10.3390/nano8121059
• UT WoS: 000455323100097
• Keywords in English: Fe3Al; Fe-Al; magnetism; interfaces; ab initio; stability; disorder
• Tags: rivok
• Tags: International impact, Reviewed

Abstract

Quantum-mechanical calculations are applied to examine magnetic and electronic properties of phases appearing in binary Fe-Al-based nanocomposites. The calculations are carried out using the Vienna Ab-initio Simulation Package which implements density functional theory and generalized gradient approximation. The focus is on a disordered solid solution with 18.75 at. % Al in body-centered-cubic ferromagnetic iron, so-called alpha-phase, and an ordered intermetallic compound Fe3Al with the D0(3) structure. In order to reveal the impact of the actual atomic distribution in the disordered Fe-Al alpha-phase three different special quasi-random structures with or without the 1st and/or 2nd nearest-neighbor Al-Al pairs are used. According to our calculations, energy decreases when eliminating the 1st and 2nd nearest neighbor Al-Al pairs. On the other hand, the local magnetic moments of the Fe atoms decrease with Al concentration in the 1st coordination sphere and increase if the concentration of Al atoms increases in the 2nd one. Furthermore, when simulating Fe-Al/Fe3Al nanocomposites (superlattices), changes of local magnetic moments of the Fe atoms up to 0.5 mu(B) are predicted. These changes very sensitively depend on both the distribution of atoms and the crystallographic orientation of the interfaces.

Links

• GA17-22139S, research and development project: Name: Teorií vedený vývoj nových superslitin na bázi Fe-Al (Acronym: Vývoj superslitin na bázi Fe-Al)

Investor: Czech Science Foundation

• LQ1601, research and development project: Name: CEITEC 2020 (Acronym: CEITEC2020)

Investor: Ministry of Education, Youth and Sports of the CR