Theoretical study of the recombination of Frenkel pairs in irradiated silicon carbide
英文摘要：
The 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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
