Modifications of Cu x Zr12- x Y Icosahedra upon (0< x <12, Y=Be, Mg, Al, Si, P, Nb, Ag) substitutions by density functional theory computations

We present results on the bonding nature of doped Cu x Zr12- 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.