| Popis: |
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. Computational Materials Science |
