Transformation of nano-diamonds to carbon nano-onions studied by X-ray diffraction and molecular dynamics

L. Hawelek, A. Brodka, Satoshi Tomita, J. C. Dore, V. Honkimäki, A. Burian

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

The transformation of ultra-dispersed diamond nanoparticles of about 50 Å in diameter into carbon nano-onions has been studied by high-energy X-ray diffraction and molecular dynamics simulations using the reactive empirical bond order potential. Structural models have been constructed for pristine nano-diamonds and nano-diamonds annealed at 1673 K, 1973 K and 2273 K. These models have been relaxed using the molecular dynamics method and the model based structure factors and the pair correlation functions are compared with the experimental data. All model relaxations and the X-ray diffraction experiments have been carried out at 300 K. Two starting models consisting of 5460 atoms with a single diamond core and an amorphous-like outer shell and for a twinned diamond core and a similar amorphous outer shell containing in total about 13,500 atoms reproduced correctly features of the experimental data. The atomic models of two intermediate and final fully graphitized structures, consisting of the same numbers of atoms and containing the series of defected icosahedral fullerenes describe satisfactorily the atomic arrangements for the samples annealed at 1673 K, 1973 K and 2273 K. The generated models of the nano-diamonds and the nano-onions are related to the previous observations by high-resolution transmission electron microscopy.

Original languageEnglish
Pages (from-to)1333-1339
Number of pages7
JournalDiamond and Related Materials
Volume20
Issue number10
DOIs
Publication statusPublished - 2011 Nov 1
Externally publishedYes

Keywords

  • Molecular dynamics
  • Nano-diamonds
  • Nano-onions
  • Pair correlation function
  • X-ray diffraction

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Chemistry(all)
  • Mechanical Engineering
  • Materials Chemistry
  • Electrical and Electronic Engineering

Fingerprint Dive into the research topics of 'Transformation of nano-diamonds to carbon nano-onions studied by X-ray diffraction and molecular dynamics'. Together they form a unique fingerprint.

  • Cite this