Nanoscale icosahedral packing in amorphous Mg50Ni50: An ab initio study
1 Fizik Bölümü, Çukurova Üniversitesi - Adana, Turkey
2 Department of Physics, Texas Tech University - Lubbock, TX 79409, USA
Received: 29 June 2012
Accepted: 19 September 2012
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.
PACS: 61.43.Dq – Amorphous semiconductors, metals, and alloys / 64.70.D- – Solid-liquid transitions / 61.44.Br – Quasicrystals
© EPLA, 2012