Ab initio modeling of metallic Pd80Si20 glass

Durandurdu M.

COMPUTATIONAL MATERIALS SCIENCE, vol.65, pp.44-47, 2012 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 65
  • Publication Date: 2012
  • Doi Number: 10.1016/j.commatsci.2012.06.040
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.44-47
  • Abdullah Gül University Affiliated: No


A realistic amorphous Pd80Si20 model is generated by means of ab initio molecular dynamics simulations, and its local structure is analyzed using various techniques. The model successfully reproduces the experimental pair distribution function and has an average coordination number of 12.10. The mean coordination number of Pd and Si atoms are 12.95 and 8.70, respectively. Si-centered atoms form principally two types of polyhedras; the tri-capped trigonal prism, similar to 63%, and the standard square dodecahedron, 25%, whereas Pd-centered atoms present more complex packing with a coordination number ranging from 11 to 15. Common neighbor analysis suggests that icosahedral-, hexagonal-, and fcc defect-like bonding environments are the leading building units in Pd80Si20. (c) 2012 Elsevier B.V. All rights reserved.