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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F18%3A00101788" target="_blank" >RIV/00216224:14310/18:00101788 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.3390/nano8121059" target="_blank" >http://dx.doi.org/10.3390/nano8121059</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/nano8121059" target="_blank" >10.3390/nano8121059</a>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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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

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OECD FORD branch

10403 - Physical chemistry

Project

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

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2018

Confidentiality

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

Name of the periodical

Nanomaterials

ISSN

2079-4991

e-ISSN

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Volume of the periodical

8

Issue of the periodical within the volume

12

Country of publishing house

CH - SWITZERLAND

Number of pages

15

Pages from-to

1059

UT code for WoS article

000455323100097

EID of the result in the Scopus database

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