Atomic structure of amorphous Mg40Cu35Ti25 alloy: An ab initio molecular dynamics study

Durandurdu M.

SOLID STATE COMMUNICATIONS, vol.154, pp.30-33, 2013 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 154
  • Publication Date: 2013
  • Doi Number: 10.1016/j.ssc.2012.10.034
  • Journal Name: SOLID STATE COMMUNICATIONS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.30-33
  • Abdullah Gül University Affiliated: No

Abstract

Ab initio molecular dynamics simulations are carried out to model amorphous Mg40Cu35Ti25 and its local structural packing are investigated using a variety of analyzing techniques. Cu-atoms commonly form 12 fold coordinated clusters and some of which are perfect or defective types icosahedrons, implying an icosohedral short range order around Cu atoms. Mg and Ti atoms, on the other hand, favor to structure in higher coordinated polyhedrons. The coordination number of Ti atoms is slightly less than Mg atoms. The immiscibility effect between Ti and Mg is reflected by a low fraction of Mg-Ti bonding in the model. The atomic packing of Mg40Cu35Ti25 appears to be noticeably different from that of Mg-Cu-X (X=Y and Gd) metallic glasses even though all these materials exhibit primarily the same type of bonding natures. (C) 2012 Elsevier Ltd. All rights reserved.