Nanosize icosahedral quasicrystal in Mg90Ca10 glass: An ab initio molecular dynamics study

Durandurdu M.

JOURNAL OF CHEMICAL PHYSICS, vol.137, no.3, 2012 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 137 Issue: 3
  • Publication Date: 2012
  • Doi Number: 10.1063/1.4736581
  • Journal Name: JOURNAL OF CHEMICAL PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Abdullah Gül University Affiliated: No

Abstract

Rapid solidification of Mg90Ca10 from its liquid state is studied by means of an ab initio molecular dynamics technique, and its local structure is investigated by various analyzing methods. The liquid and amorphous states are found to have slightly different short range order even though the perfect and defective icosahedral bonding environments are major bonding elements of both liquid and amorphous states. Perfect icosahedrons with a small frequency exist in the liquid state, more develop during the cooling process and they become the leading building units in the glass state, indicating an icosahedral short range order in Mg90Ca10 glass. Also the linked icosahedrons lead to an icosahedral medium range order. Furthermore, an ordered arrangement of some icosahedrons in the hexagonal symmetry is observed in the glass model, representing a nanoscale icosahedral quasicrystalline phase in Mg90Ca10 glass. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4736581]