Computer model of tetrahedral amorphous diamond

B. R. Djordjević, Michael Thorpe, F. Wooten

Research output: Contribution to journalArticle

162 Citations (Scopus)

Abstract

We computer generate a model of amorphous diamond using the Wooten-Weaire method, with fourfold coordination everywhere. We investigate two models: one where four-membered rings are allowed and the other where the four-membered rings are forbidden; each model consisting of 4096 atoms. Starting from the perfect diamond crystalline structure, we first randomize the structure by introducing disorder through random bond switches at a sufficiently high temperature. Subsequently, the temperature is reduced in stages, and the topological and geometrical relaxation of the structure takes place using the Keating potential. After a long annealing process, a random network of comparatively low energy is obtained. We calculate the pair distribution function, mean bond angle, rms angular deviation, rms bond length, rms bond-length deviation, and ring statistics for the final relaxed structures. We minimize the total strain energy by adjusting the density of the sample. We compare our results with similar computer-generated models for amorphous silicon, and with experimental measurement of the structure factor for (predominantly tetrahedral) amorphous carbon.

Original languageEnglish (US)
Pages (from-to)5685-5689
Number of pages5
JournalPhysical Review B
Volume52
Issue number8
DOIs
StatePublished - 1995
Externally publishedYes

Fingerprint

Diamond
Diamonds
diamonds
Bond length
rings
deviation
Amorphous carbon
Strain energy
Amorphous silicon
amorphous silicon
Distribution functions
switches
adjusting
distribution functions
Switches
Statistics
statistics
disorders
Annealing
Crystalline materials

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Djordjević, B. R., Thorpe, M., & Wooten, F. (1995). Computer model of tetrahedral amorphous diamond. Physical Review B, 52(8), 5685-5689. https://doi.org/10.1103/PhysRevB.52.5685

Computer model of tetrahedral amorphous diamond. / Djordjević, B. R.; Thorpe, Michael; Wooten, F.

In: Physical Review B, Vol. 52, No. 8, 1995, p. 5685-5689.

Research output: Contribution to journalArticle

Djordjević, BR, Thorpe, M & Wooten, F 1995, 'Computer model of tetrahedral amorphous diamond', Physical Review B, vol. 52, no. 8, pp. 5685-5689. https://doi.org/10.1103/PhysRevB.52.5685
Djordjević, B. R. ; Thorpe, Michael ; Wooten, F. / Computer model of tetrahedral amorphous diamond. In: Physical Review B. 1995 ; Vol. 52, No. 8. pp. 5685-5689.
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