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Molecular Dynamics Simulation of Neutron Damage in β-SIC

Published online by Cambridge University Press:  15 February 2011

J.M. Perlado,
L. Malerba and
T. Diaz De La Rubia
J.M. Perlado
Affiliation:
Instituto de Fusión Nuclear (DENIM), Universidad Politécnica de Madrid, José Gutiérrez Abascal, 2; Madrid – 28006, SPAIN
L. Malerba
Affiliation:
Instituto de Fusión Nuclear (DENIM), Universidad Politécnica de Madrid, José Gutiérrez Abascal, 2; Madrid – 28006, SPAIN, malerba@denim.upm.es
T. Diaz De La Rubia
Affiliation:
Chemistry and Materials Division, Lawrence Livermore N.L., Livermore, CA 94550, USA
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Abstract

Molecular Dynamics (MD) simulations of neutron damage in β-SiC have been performed using a modified version of the Tersoff potential. The Threshold Displacement Energy (TDE) for Si and C atoms at 300 K has been determined along directions [001], [110], [111] and [ 1 1 1 ]. The existence of recombination barriers, which allow the formation of metastable, temperature-sensitive defects even below the threshold, has been observed. Displacement cascades produced by both C- and Si-recoils of energies spanning from 0.5 keV up to, respectively, 5 keV and 8 keV have also been simulated at 300 K and 1300 K. Their analysis, together with the analysis of damage accumulation (∼3.4×10-3 DPA) at 1300 K, reveals that the two sub-lattices exhibit opposite responses to irradiation: whereas only a little damage is produced on the “ductile” Si sub-lattice, many point-defects accumulate on the much more “fragile” C sub-lattice. A preliminary study of the nature and clustering tendency of these defects is performed. The possibility of disorder-induced amorphization is considered and the preliminary result is that no amorphization takes place at the dose and temperature simulated.

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