First-Principles Simulations of Frenkel Pair Formation and Annealing in Irradiated ß-SiC

Abstract:

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Using first principles molecular dynamics and Nudged Elastic Band calculations, we have investigated the effect of irradiation on cubic silicon carbide at the atomic scale, and in particular the formation of Frenkel pairs, and the crystal recovery after thermal treatment. Threshold displacement energies have been determined for C and Si sublattice, and the stability and structure of the formed Frenkel pairs are described. The activation energies for annealing these defects have then been computed and compared with experiments.

Info:

Periodical:

Solid State Phenomena (Volumes 131-133)

Edited by:

A. Cavallini, H. Richter, M. Kittler and S. Pizzini

Pages:

247-252

DOI:

10.4028/www.scientific.net/SSP.131-133.247

Citation:

L. Pizzagalli and G. Lucas, "First-Principles Simulations of Frenkel Pair Formation and Annealing in Irradiated ß-SiC", Solid State Phenomena, Vols. 131-133, pp. 247-252, 2008

Online since:

October 2007

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Price:

$35.00

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