Computer model of tetrahedral amorphous diamond

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

Research output: Contribution to journalArticle

162 Scopus citations

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 - Jan 1 1995

ASJC Scopus subject areas

  • Condensed Matter Physics

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