Modifications of CuxZr12−xY 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 CuxZr12−xY 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.

► Electronic considerations of microalloying in Cu–Zr icosahedral clusters. ► The doping element induces low energy core–shell atoms hybridizations. ►p substitutions dispose a free of bonds plane, to be considered as a slip plane. ►s, d dopants induce charge transfer towards p upon alloying. ► new insight of the microalloying effect in metallic glasses.