Classical potentials and ab initio comparison in the determination of threshold displacement energies in $\beta$-SiC

Guillaume Lucas (1) , Laurent Pizzagalli (1)

1 LMP - Laboratoire de métallurgie physique

Using classical molecular dynamics and ab initio calculations, we have determined threshold displacement energies in cubic silicon carbide, in order to understand the large disparity of values available in literature. First, we checked the in uence of simulation parameters such as the box size and the temperature control. Then, we compared empirical potential methods and ab initio method, within the sudden approximation (SA). Our results clearly show that the use of available empirical potentials is the largest source of errors, and call for the improvement of existing potentials or the determination of threshold displacement energies by ab initio molecular dynamics.

Mots clés: Radiation damage; threshold displacement energies; molecular dynamics; ab initio calculation; silicon carbide

Domaines: Science des matériaux [cond-mat.mtrl-sci]; Autre [cond-mat.other]

Guillaume Lucas, Laurent Pizzagalli. Classical potentials and ab initio comparison in the determination of threshold displacement energies in $\beta$-SiC. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2005, 229 (3-4), pp.359. ⟨10.1016/j.nimb.2004.12.119⟩. ⟨hal-00170955⟩