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Atomistic simulation of defect production in β-SiC

Published online by Cambridge University Press:  10 February 2011

R. Devanathan,
W. J. Weber and
T. Diaz de la Rubia
R. Devanathan
Affiliation:
Pacific Northwest National Laboratory, Richland WA 99352
W. J. Weber
Affiliation:
Pacific Northwest National Laboratory, Richland WA 99352
T. Diaz de la Rubia
Affiliation:
Lawrence Livermore National Laboratory, Livermore, CA 94550
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Abstract

The process of defect formation and the threshold energies for Si and C displacements along various crystallographic directions in cubic silicon carbide (β-SiC) have been examined using molecular dynamics simulations. A combination of Tersoff and first-principles potentials was used to model the inter-atomic interactions. The lowest threshold energies for C and Si displacements were found to be 28 and 36 eV, respectively. These displacement threshold energies show excellent agreement with the results of recent first-principles calculations in SiC and with experimental observations. Simulation of a 10 keV Si cascade yielded values of about 0.1 ps for the cascade lifetime and about 3.5 for the ratio of the number of surviving C defects to Si defects. Anti-site defects were found on both Si and C sublattices. These defects may play an important role in the amorphization of SiC by energetic particle irradiation.

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