Nanoscale icosahedral packing in amorphous Mg50Ni50: An ab initio study

Tetik E., Durandurdu M., KARADAĞ F.

EPL, cilt.100, sa.2, 2012 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 100 Sayı: 2
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1209/0295-5075/100/26002
  • Dergi Adı: EPL
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Abdullah Gül Üniversitesi Adresli: Hayır

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