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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

  • Czech description

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

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

  • 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