Modelling of stress-induced diamond nucleation

P. Deák, A. Gali, G. Sczigel, H. Ehrhardt

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

PM3 semi-empirical calculations have been used to model the primary diamond nucleation in the graphite-like initial carbon layer usually produced on substrates other than diamond. The effect of quenched-in density increase was simulated by compressing the graphitic environment (represented by a small graphite cluster with cyclic boundary conditions) of a carbon atom with an additional methyl group in its vicinity. The critical (linear) compression for the "sp2 → sp3 phase transformation" of the fourfold coordinated carbon was estimated to be 3%.

Original languageEnglish
Pages (from-to)706-709
Number of pages4
JournalDiamond and Related Materials
Volume4
Issue number5-6
DOIs
Publication statusPublished - May 1 1995

Fingerprint

Diamond
Diamonds
Nucleation
Carbon
Graphite
diamonds
nucleation
carbon
graphite
compressing
phase transformations
Phase transitions
Boundary conditions
boundary conditions
Atoms
Substrates
atoms

Keywords

  • Diamond nucleation
  • Modelling
  • Pretreated substrate
  • Stress

ASJC Scopus subject areas

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

Cite this

Modelling of stress-induced diamond nucleation. / Deák, P.; Gali, A.; Sczigel, G.; Ehrhardt, H.

In: Diamond and Related Materials, Vol. 4, No. 5-6, 01.05.1995, p. 706-709.

Research output: Contribution to journalArticle

Deák, P. ; Gali, A. ; Sczigel, G. ; Ehrhardt, H. / Modelling of stress-induced diamond nucleation. In: Diamond and Related Materials. 1995 ; Vol. 4, No. 5-6. pp. 706-709.
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