Ab initio study of the theoretical strength and magnetism of the Fe−Pd, Fe−Pt and Fe−Cu nanocomposites

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F19%3A00492417" target="_blank" >RIV/68081723:_____/19:00492417 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68081731:_____/19:00492417 RIV/00216305:26620/19:PU128713 RIV/00216224:14310/19:00109263

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jmmm.2018.08.027" target="_blank" >http://dx.doi.org/10.1016/j.jmmm.2018.08.027</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jmmm.2018.08.027" target="_blank" >10.1016/j.jmmm.2018.08.027</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Ab initio study of the theoretical strength and magnetism of the Fe−Pd, Fe−Pt and Fe−Cu nanocomposites

Popis výsledku v původním jazyce

We studied the Fe−Pd, Fe−Pt and Fe−Cu nanocomposites formed by Fe nanowires embedded in the fcc Pd, Ptnor Cu matrix. The Fe atoms form nanowires oriented along the [0 0 1] crystallographic direction. They replacensecond nearest neighbor atoms in the matrix. By means of varying the distance between the nanowires wenarrived to the chemical compositions X15Fe, X8Fe and X7Fe where X stands for Pd, Pt and Cu. The mechanicalnand magnetic properties of the nanocomposites were obtained by ab initio simulations. We performed tensilenand compressive tests along the [0 0 1] direction and compared the results with the deformation behavior of thenfcc matrix and the known intermetallic compounds FePd3 and FePt3. It turned out that the maximum attainablenstress for the Fe−Pd and Fe−Pt nanocomposites is higher than the stress attainable for the Pd and Pt matrices.nThe maximum stress increased with the increasing Fe content. The increase was due to the enhanced stability innthe nanocomposites described by the C11−C12 > 0 condition. This effect was particularly pronounced in thenFe−Pt nanocomposites. On the contrary, the Fe nanowires in the Fe−Cu nanocomposites do not enhance thenstability and strength of the Cu matrix. They even make the Cu matrix more compliant to compression.nRegarding the magnetic ground states, the Fe−Pd and Fe−Pt nanocomposites prefer a ferromagnetic configurationnwhere the spins of all Fe atoms are oriented in parallel manner. On the other hand, the Fe−Cu nanocompositesnexhibit an antiferromagnetic configuration where the spins of all Fe atoms assigned to a particularnnanowire are oriented parallel, but antiparallel to the spins of a neighboring Fe nanowire. The Young modulusnE001 along the [0 0 1] crystallographic direction increases linearly with the Fe content in both the Fe−Pd andnFe−Pt nanocomposites.

Název v anglickém jazyce

Ab initio study of the theoretical strength and magnetism of the Fe−Pd, Fe−Pt and Fe−Cu nanocomposites

Popis výsledku anglicky

We studied the Fe−Pd, Fe−Pt and Fe−Cu nanocomposites formed by Fe nanowires embedded in the fcc Pd, Ptnor Cu matrix. The Fe atoms form nanowires oriented along the [0 0 1] crystallographic direction. They replacensecond nearest neighbor atoms in the matrix. By means of varying the distance between the nanowires wenarrived to the chemical compositions X15Fe, X8Fe and X7Fe where X stands for Pd, Pt and Cu. The mechanicalnand magnetic properties of the nanocomposites were obtained by ab initio simulations. We performed tensilenand compressive tests along the [0 0 1] direction and compared the results with the deformation behavior of thenfcc matrix and the known intermetallic compounds FePd3 and FePt3. It turned out that the maximum attainablenstress for the Fe−Pd and Fe−Pt nanocomposites is higher than the stress attainable for the Pd and Pt matrices.nThe maximum stress increased with the increasing Fe content. The increase was due to the enhanced stability innthe nanocomposites described by the C11−C12 > 0 condition. This effect was particularly pronounced in thenFe−Pt nanocomposites. On the contrary, the Fe nanowires in the Fe−Cu nanocomposites do not enhance thenstability and strength of the Cu matrix. They even make the Cu matrix more compliant to compression.nRegarding the magnetic ground states, the Fe−Pd and Fe−Pt nanocomposites prefer a ferromagnetic configurationnwhere the spins of all Fe atoms are oriented in parallel manner. On the other hand, the Fe−Cu nanocompositesnexhibit an antiferromagnetic configuration where the spins of all Fe atoms assigned to a particularnnanowire are oriented parallel, but antiparallel to the spins of a neighboring Fe nanowire. The Young modulusnE001 along the [0 0 1] crystallographic direction increases linearly with the Fe content in both the Fe−Pd andnFe−Pt nanocomposites.

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

2019

Kód důvěrnosti údajů

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

Název periodika

Journal of Magnetism and Magnetic Materials

ISSN

0304-8853

e-ISSN

—

Svazek periodika

469

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

100-107

Kód UT WoS článku

000447147100017

EID výsledku v databázi Scopus

2-s2.0-85052112511