First-principles calculations of the elastic, and electronic properties of YFe2, NiFe2 and YNiFe4 intermetallic compounds

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885142" target="_blank" >RIV/60076658:12520/13:43885142 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S0927025613000748" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0927025613000748</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.commatsci.2013.02.010" target="_blank" >10.1016/j.commatsci.2013.02.010</a>

Jazyk výsledku

angličtina

Název v původním jazyce

First-principles calculations of the elastic, and electronic properties of YFe2, NiFe2 and YNiFe4 intermetallic compounds

Popis výsledku v původním jazyce

Based on first principles full potential linear muffin-tin orbital method within the local density approximation, we have studied the structural, elastic, electronic properties and the behaviour under pressure on the magnetic moments per atoms from 0 to85 GPa for YFe2, NiFe2 and YNiFe4 intermetallic. The magnetic per formula unit value and equilibrium lattice constant of YFe2 are calculated and compared with experimental data and theoretical results. However, this is the first predictive calculations for the structural and magnetic properties for NiFe2 and YNiFe4 compounds. From the computed elastic constants, theoretical value of Young's modulus, Shear modulus, Poisson's ratio and Lame's coefficients, sound velocities and Debye temperature are evaluated. Our results demonstrate that NiFe2, YFe2 in C15 phase and NiYFe4 in C15b phase are mechanically stable with the large bulk moduli B-O = B-VR for alloys containing atom Ni (NiFe2 = 224.7 GPa and NiYFe4 = 192.0 GPa). Finally, we have c

Název v anglickém jazyce

First-principles calculations of the elastic, and electronic properties of YFe2, NiFe2 and YNiFe4 intermetallic compounds

Popis výsledku anglicky

Based on first principles full potential linear muffin-tin orbital method within the local density approximation, we have studied the structural, elastic, electronic properties and the behaviour under pressure on the magnetic moments per atoms from 0 to85 GPa for YFe2, NiFe2 and YNiFe4 intermetallic. The magnetic per formula unit value and equilibrium lattice constant of YFe2 are calculated and compared with experimental data and theoretical results. However, this is the first predictive calculations for the structural and magnetic properties for NiFe2 and YNiFe4 compounds. From the computed elastic constants, theoretical value of Young's modulus, Shear modulus, Poisson's ratio and Lame's coefficients, sound velocities and Debye temperature are evaluated. Our results demonstrate that NiFe2, YFe2 in C15 phase and NiYFe4 in C15b phase are mechanically stable with the large bulk moduli B-O = B-VR for alloys containing atom Ni (NiFe2 = 224.7 GPa and NiYFe4 = 192.0 GPa). Finally, we have c

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BH - Optika, masery a lasery

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

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

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

Computational Materials Science

ISSN

0927-0256

e-ISSN

—

Svazek periodika

73

Číslo periodika v rámci svazku

Neuveden

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

56-64

Kód UT WoS článku

000324084800007

EID výsledku v databázi Scopus

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