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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

Nanomaterials

ISSN

2079-4991

e-ISSN

—

Svazek periodika

8

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

15

Strana od-do

—

Kód UT WoS článku

000455323100097

EID výsledku v databázi Scopus

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