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

Özet

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