Modifications of Cu(x)Zr(12-x)Y Icosahedra upon (0 < x < 12, Y = Be, Mg, Al, Si, P, Nb, Ag) substitutions by density functional theory computations
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Bokas, G. B.
(EN)
Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας
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Bokas, G. B.
(EN)
We present results on the bonding nature of doped Cu(x)Zr(12-x)Y Icosahedra (Y = Mg, Be, Al, Si, P, Nb, Ag). We found that a p-electron type dopant, as central atom, results in the creation of a plane with free of core-shell atomic bonds, at certain energies and weak interactions at the Fermi level, which could be viewed as a slip plane. s or d-electron type dopants may behave similarly due to significant charge transfer towards unoccupied p-electrons occurring upon alloying. These results help in the elucidation of the micro-alloying effect found experimentally in many metallic glasses. (C) 2011 Elsevier B.V. All rights reserved.
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