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Molecular dynamics simulation of point defect accumulation in 3C-SiC

Published online by Cambridge University Press:  01 February 2011

R. Devanathan,
F. Gao and
W. J. Weber
R. Devanathan
Affiliation:
Fundamental Science Directorate, Pacific Northwest National Laboratory Richland, WA 99352, U.S.A.
F. Gao
Affiliation:
Fundamental Science Directorate, Pacific Northwest National Laboratory Richland, WA 99352, U.S.A.
W. J. Weber
Affiliation:
Fundamental Science Directorate, Pacific Northwest National Laboratory Richland, WA 99352, U.S.A.
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Abstract

Defect accumulation in silicon carbide has been simulated by molecular dynamics using a Brenner-type potential connected smoothly to the Ziegler-Biersack-Littmark potential. Displacement damage in 3C-SiC, which is known to consist of point defects, vacancy and interstitial clusters and anti-site defects, was modelled by introducing random displacements on the Si or C sublattice. SiC was amorphized by Si displacements at a damage level corresponding to 0.15 displacements per atom (dpa) and by C displacements at 0.25 dpa. In both cases, the damage consists of Si and C Frenkel pairs as well as anti-site defects. The results provide evidence that SiC can be amorphized by displacing C atoms exclusively and suggest that short-range disorder provides the driving force for amorphization of SiC.

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