Nanoscale icosahedral packing in amorphous Mg50Ni50: An ab initio study

TETIK E., DURANDURDU M., KARADAĞ F.

EPL, vol.100, no.2, 2012 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 100 Issue: 2
  • Publication Date: 2012
  • Doi Number: 10.1209/0295-5075/100/26002
  • Journal Name: EPL
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Çukurova University Affiliated: Yes

Abstract

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