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  • Structural stability and electronic properties of AlCu3, AlCu2Zr in AlZr3 = Stabilnost strukture in elektronske lastnosti AlCu3, AlCu2Zr in AlZr3
    Cheng, Rong ; Wu, Xiao-Yu
    First-principles calculations were performed to study the alloying stability and electronic structure of the Al-based intermetallic compounds AlCu[sub]3, AlCu[sub]{2}Zr and AlZr[sub]3. The results ... show that the lattice parameters obtained after the full relaxation of the crystalline cells are consistent with the experimental data, and these intermetallics have a strong alloying ability and structural stability due to their negative formation energies and their cohesive energies. A further analysis revealed that the single-crystal elastic constants at zero-pressure satisfy the requirements for the mechanical stability of cubic crystals. The calculations on Poisson's ratio show that AlCu[sub]3 is much more anisotropic than the other two intermetallics. In addition, calculations on the densities of states indicate that the valence bonds of these intermetallics are attributed to the valence electrons of Cu 3d states for the AlCu[sub]3, Cu 3d and Zr 4d states for AlCu[sub]2Zr, and Al 3s, Zr 5s and 4d states for AlZr[sub]3, respectively. In particular, the electronic structure of the AlZr[sub]3 shows the strongest hybridization.
    Vir: Materiali in tehnologije = Materials and technology. - ISSN 1580-2949 (Letn. 47, št. 1, jan.-feb. 2013, str. 65-69)
    Vrsta gradiva - članek, sestavni del
    Leto - 2013
    Jezik - angleški
    COBISS.SI-ID - 960170

    Povezava(-e):

    http://mit.imt.si/Revija/
    Digitalna knjižnica Slovenije - dLib.si

vir: Materiali in tehnologije = Materials and technology. - ISSN 1580-2949 (Letn. 47, št. 1, jan.-feb. 2013, str. 65-69)

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