Amorphous BC5 from first principles calculations


DURANDURDU M.

JOURNAL OF NON-CRYSTALLINE SOLIDS, vol.592, 2022 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 592
  • Publication Date: 2022
  • Doi Number: 10.1016/j.jnoncrysol.2022.121743
  • Title of Journal : JOURNAL OF NON-CRYSTALLINE SOLIDS
  • Keywords: Amorphous, Boron substituted graphite, Graphite, MECHANICAL-PROPERTIES, CARBON, BORON, GRAPHITE, PRESSURE, HARDNESS, FILMS

Abstract

A boron-substituted amorphous graphite (BC5) network is generated using a first principles molecular dynamics simulation and its atomic structure and electrical and mechanical properties are discussed in details. The network has a layered structure with primarily hexagonal (six membered) rings and its average coordination is about 3.0. The material is a solid solution having a minor amount of B-B homopolar bonds. It is structurally different from the BC5 crystal or monolayers proposed in the literature. The model is a semimetal material based on a generalized gradient approximation with the Hubbard correction (GGA+U) calculation. When its mechanical properties are concerned, they are comparable with those of graphite or amorphous graphite.