Theoretical study of the recombination of Frenkel pairs in irradiated silicon carbide

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dc.creatorLucas, Guillaume
dc.creatorPizzagalli, Laurent
dc.date2007-09-10
dc.date.accessioned2026-07-07T08:28:32Z
dc.date.available2026-07-07T08:28:32Z
dc.descriptionThe recombination of Frenkel pairs resulting from low energy recoils in 3C-SiC has been investigated using first principles and Nudged Elastic Band calculations. Several recombination mechanisms have been obtained, involving direct interstitial migration, atoms exchange, or concerted displacements, with activation energies ranging from 0.65 eV to 1.84 eV. These results are in agreement with experimental activation energies. We have determined the lifetime of the $V_{Si}+Si_{TC}$ Frenkel pair, by computing phonons and the Arrhenius prefactor. The vibrational contributions to the free energy barrier have been shown to be negligible in that case.
dc.identifierhttps://arxiv.org/abs/0709.1402
dc.identifierhttp://arxiv.org/abs/0709.1402
dc.identifierJournal of Physics Condensed Matter / JOURNAL OF PHYSICS-CONDENSED MATTER 19 (2007) 086208
dc.identifierdoi:10.1088/0953-8984/19/8/086208
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/137652
dc.subjectMaterials Science
dc.titleTheoretical study of the recombination of Frenkel pairs in irradiated silicon carbide
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