Impact of Nano-Scale Distribution of Atoms onnElectronic and Magnetic Properties of Phases in Fe-AlnNanocomposites: An Ab Initio Study

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F18%3A00498993" target="_blank" >RIV/68081723:_____/18:00498993 - 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 onnElectronic and Magnetic Properties of Phases in Fe-AlnNanocomposites: An Ab Initio Study

Original language description

Quantum-mechanical calculations are applied to examine magnetic and electronicnproperties of phases appearing in binary Fe-Al-based nanocomposites. The calculations are carriednout using the Vienna Ab-initio Simulation Package which implements density functional theory andngeneralized gradient approximation. The focus is on a disordered solid solution with 18.75 at. % Al innbody-centered-cubic ferromagnetic iron, so-called a-phase, and an ordered intermetallic compoundnFe3Al with the D03 structure. In order to reveal the impact of the actual atomic distribution in thendisordered Fe-Al a-phase three different special quasi-random structures with or without the 1stnand/or 2nd nearest-neighbor Al-Al pairs are used. According to our calculations, energy decreasesnwhen eliminating the 1st and 2nd nearest neighbor Al-Al pairs. On the other hand, the local magneticnmoments of the Fe atoms decrease with Al concentration in the 1st coordination sphere and increasenif the concentration of Al atoms increases in the 2nd one. Furthermore, when simulating Fe-Al/Fe3Alnnanocomposites (superlattices), changes of local magnetic moments of the Fe atoms up to 0.5 Bnare predicted. These changes very sensitively depend on both the distribution of atoms and thencrystallographic orientation of the interfaces.n

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

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

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

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UT code for WoS article

000455323100097

EID of the result in the Scopus database

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