Nanoscale icosahedral packing in amorphous Mg50Ni50: An ab initio study

Tetik E., Durandurdu M. , KARADAĞ F.

EPL, cilt.100, 2012 (SCI İndekslerine Giren Dergi) identifier identifier


We present the atomic structure of amorphous Mg50Ni50 alloy based on an ab initio molecular-dynamics method. Our simulation reveals that Ni atoms form predominantly perfect or defective icosahedrons and a non-negligible amount of low coordinated prism-like structures. An ordered icosahedrons packing with a hexagonal symmetry is also observed in the model. The physical origin of a low activation energy for the crystallization and better hydrogenation in amorphous Mg50Ni50 is discussed. Copyright (C) EPLA, 2012