Liquid boron and amorphous boron: An ab initio molecular dynamics study

Durandurdu M.

JOURNAL OF NON-CRYSTALLINE SOLIDS, vol.417, pp.10-14, 2015 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 417
  • Publication Date: 2015
  • Doi Number: 10.1016/j.jnoncrysol.2015.03.004
  • Journal Name: JOURNAL OF NON-CRYSTALLINE SOLIDS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.10-14
  • Abdullah Gül University Affiliated: Yes

Abstract

The atomic structure of liquid and amorphous boron is investigated using an ab initio molecular dynamics technique. Liquid and amorphous states are found to have notably different microstructures and an average coordination number. Ideal and defective pentagonal pyramidal polyhedrons are the primary building unit of liquid boron but B-12 icosahedra do not exist in the liquid state. During the rapid solidification, more ideal pentagonal pyramids develop progressively, resulting into a gradual formation of B-12 icosahedra. On the basis of our findings, the atomic packing of pure amorphous boron is proposed to be somewhat close to that of the alpha-rhombohedral phase in contrast to the previous suggestions. (C) 2015 Elsevier B.V. All rights reserved.