First-principles calculations of the elastic, and electronic properties of YFe2, NiFe2 and YNiFe4 intermetallic compounds
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
First-principles calculations of the elastic, and electronic properties of YFe2, NiFe2 and YNiFe4 intermetallic compounds
Original language description
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
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BH - Optics, masers and lasers
OECD FORD branch
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Result continuities
Project
<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computational Materials Science
ISSN
0927-0256
e-ISSN
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Volume of the periodical
73
Issue of the periodical within the volume
Neuveden
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
9
Pages from-to
56-64
UT code for WoS article
000324084800007
EID of the result in the Scopus database
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