### 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 language | English (US) |
---|---|

Pages (from-to) | 5685-5689 |

Number of pages | 5 |

Journal | Physical Review B |

Volume | 52 |

Issue number | 8 |

DOIs | |

State | Published - 1995 |

Externally published | Yes |

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### ASJC Scopus subject areas

- Condensed Matter Physics

### Cite this

*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.

Research output: Contribution to journal › Article

*Physical Review B*, vol. 52, no. 8, pp. 5685-5689. https://doi.org/10.1103/PhysRevB.52.5685

}

TY - JOUR

T1 - Computer model of tetrahedral amorphous diamond

AU - Djordjević, B. R.

AU - Thorpe, Michael

AU - Wooten, F.

PY - 1995

Y1 - 1995

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0000620321&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000620321&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.52.5685

DO - 10.1103/PhysRevB.52.5685

M3 - Article

AN - SCOPUS:0000620321

VL - 52

SP - 5685

EP - 5689

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 8

ER -