TY - JOUR

T1 - Computer model of tetrahedral amorphous diamond

AU - Djordjević, B. R.

AU - Thorpe, M. F.

AU - Wooten, F.

N1 - Copyright:
Copyright 2015 Elsevier B.V., All rights reserved.

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.

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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

JF - Physical Review B

SN - 0163-1829

IS - 8

ER -